diff --git "a/example-data/wong24-sau-tox-1000.csv" "b/example-data/wong24-sau-tox-1000.csv"
--- "a/example-data/wong24-sau-tox-1000.csv"
+++ "b/example-data/wong24-sau-tox-1000.csv"
@@ -1,1001 +1,1001 @@
-Compound_ID,SMILES,Sau_Mean_10uM,HepG2_Mean_10uM,HSkMC_Mean_10uM,IMR90_Mean_10uM,id,smiles,inchikey,pubchem_name,pubchem_id,mwt,clogp,tpsa
-BRD-K79617024,CC(=O)c1ccc2ccccc2c1,1.034716607,0.949725253,1.001517205,0.968828419,10009547,CC(=O)c1ccc2ccccc2c1,XSAYZAUNJMRRIR-UHFFFAOYSA-N,2-acetylnaphthalene,7122.0,170.07316494,3.042400000000001,17.07
-BRD-K98301999,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)O)NC(=O)C1CC1,1.076734205,1.010662507,1.019365771,1.015669448,10033616,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1,JIVQHRCMRGEILI-NXMSCROESA-N,"4-[[[(2s,3r)-10-[[cyclopropyl(oxo)methyl]amino]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid",44497177.0,509.25258584,3.085400000000001,119.41
-BRD-K63083575,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccncc1)NC(=O)c1cnccn1,1.002783591,1.021252654,1.008575381,0.992690133,10035228,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2c(NC(=O)c3cnccn3)cccc2C1=O,ZTGQMKOTQVQWEY-XLNZFTOWSA-N,"n-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]pyrazine-2-carboxamide",44497160.0,504.2485035040001,2.476,120.78
-BRD-K03933247,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NC(=O)Nc1cccc2ccccc12,0.909214572,1.050701142,0.955638678,1.027861186,10054297,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,VGEPWJBOTMTZTE-LFQYBHLRSA-N,"1-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-naphthalen-1-ylurea",44202059.0,630.251205936,5.333020000000005,128.28
-BRD-K95650061,CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)Nc1cccc2ccccc12,0.95491613,0.970637343,1.030057616,0.966672573,10056655,CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C,LVHUREGXDWDZJE-ZUDLYUOYSA-N,"1-[[(3r,9r,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea",44490320.0,661.383934352,6.329100000000007,132.47
-BRD-K33724454,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)c1ccc(cc1)-c1nccs1,0.928178742,0.937072734,0.994862038,1.026453534,10065530,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C,ZYOWNVVRYUYZGW-LZJCXSABSA-N,"n-[(2s,3s)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-(1,3-thiazol-2-yl)benzamide",44486209.0,632.241703872,5.051240000000004,150.13
-BRD-K88517304,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)C)N(C)C,1.047429732,0.993670679,1.00536333,1.005881196,10083351,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@H]1CN(C)S(C)(=O)=O,CXRPMIYDJFSMOS-ZQIUZPCESA-N,"n-[[(2r,3s)-10-(dimethylamino)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-n-methylmethanesulfonamide",44494309.0,413.1984420920001,0.8641000000000014,90.39
-BRD-K41863040,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NS(=O)(=O)c1ccccc1,1.061620715,1.061698105,1.088096542,0.871242153,10112458,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O,WVAVZXUUZRXWFN-XDWGWCSASA-N,"n-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]benzenesulfonamide",44483998.0,613.2610423479999,5.506500000000005,99.17999999999998
-BRD-K07107910,COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)Cc1ccccc1,1.226420273,1.031760888,0.959688921,0.93546327,10113882,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1,OXRZZFWFBJBVHG-DUELTEGESA-N,"n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide",44494006.0,609.2508715879999,3.3461000000000016,125.48
-BRD-A27223442,OCCOc1ccccc1[C@H]1N2[C@@H]([C@@H](C(=O)Nc3nc4ccccc4s3)[C@]11C(=O)Nc3ccc(cc31)C#CC1(O)CCCCCC1)C(=O)O[C@@H]([C@@H]2c1ccccc1)c1ccccc1,1.01097168,1.064156248,1.075727349,0.904949936,10114833,O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)Nc1nc3ccccc3s1)[C@]1(C(=O)Nc3ccc(C#CC4(O)CCCCCC4)cc31)[C@H]2c1ccccc1OCCO,HKUGPRZASWWQAR-VUKFGOJJSA-N,"(3r,3'r,4's,6'r,8's,8'as)-n-(1,3-benzothiazol-2-yl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide",6729607.0,858.3087208120002,8.013900000000008,150.32
-BRD-K29054760,COCC(=O)N(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@H](C)CO)C#C[C@H](C)O,1.166207155,0.949569416,0.978006352,1.052788716,10119902,COCC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C,CJXQIJZYSRPBFC-WWNBULGVSA-N,"n-[[(4r,5r)-8-[(3s)-3-hydroxybut-1-ynyl]-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-n-methylacetamide",54622838.0,468.193022364,0.292300000000002,116.61
-"ANDROSTA-1,4-DIEN-3,17-DIONE",CC12C=CC(=O)C=C1CCC1C2CCC2(C)C(=O)CCC12,0.89683,0.944399758,1.009161868,1.051920079,10137384,CC12C=CC(=O)C=C1CCC1C2CCC2(C)C(=O)CCC12,LUJVUUWNAPIQQI-UHFFFAOYSA-N,"10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-3,17-dione",2192.0,284.177630008,3.863400000000003,34.14
-BRD-K11466259,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@@H](CN(C)C1=O)C(=O)O,1.087261006,0.930094139,0.988680584,0.998485132,10139228,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,KLZWOWYOHUKJIG-BPUTZDHNSA-N,imidapril,5464343.0,405.189985584,0.8762000000000008,116.25
-BRD-K49797414,C[C@H]1CCCCO[C@H](CN(C)C(=O)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,1.485150282,0.994148465,1.049572298,1.072503466,10149472,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O,UTVLUISVXZSARP-VAQOQGKESA-N,"n-[[(3s,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methyl-2-phenylacetamide",54615640.0,712.3447698839999,6.846000000000008,120.44000000000004
-BRD-K50965411,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)Cc1ccncc1)C#Cc1ccccc1F,0.941975135,1.004936049,1.023735201,0.954869061,10167896,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O,FRFGYBSWUNYCIP-TYPXCFOJSA-N,"n-[[(4s,5r)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-pyridin-4-ylacetamide",54618213.0,565.2046703440001,3.090200000000001,100.04
-BRD-K68350818,OCCOc1cccc(c1)[C@H]1[C@H](C[C@@H]2N1C(=O)CNC2=O)C(=O)NCCCCCNC(=O)CS,0.899306201,1.059168564,1.021076523,0.938066659,10170706,O=C(CS)NCCCCCNC(=O)[C@H]1C[C@H]2C(=O)NCC(=O)N2[C@H]1c1cccc(OCCO)c1,WCGYKRRTQNZIJN-WFXMLNOXSA-N,"(6r,7s,8as)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-n-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide",23806107.0,492.204255744,-0.2217999999999976,137.07
-BRD-K56444412,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12)NS(=O)(=O)c1ccc(cc1)C,1.150273264,0.99369763,0.986256419,1.043219938,10187073,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc4ccccc24)O3)cc1,JVTYUFLWHVRRBE-GOFIJKOKSA-N,"1-[[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea",44202612.0,630.251205936,5.333020000000005,128.28
-BRD-K58159168,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)C)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccccc1,0.988743841,1.008807026,1.005580875,1.012083736,10196248,C[C@@H]1CCCCO[C@@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1,XSAPARVONWBHKR-QKFCCHLXSA-N,"n-[(3r,9r,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide",44493122.0,625.2491573359998,3.174300000000001,142.55
-BRD-K13052650,O=C(Nc1ccccc1)Nc1ccc(cc1)Nc1ccccc1,1.14131827,0.859395413,0.988765172,1.01495494,10198635,O=C(Nc1ccccc1)Nc1ccc(Nc2ccccc2)cc1,OTWRTYVZRQVRKX-UHFFFAOYSA-N,n-(4-anilinophenyl)-n'-phenylurea,295253.0,303.137162164,5.074200000000003,53.16
-BRD-K78531792,OC[C@@H]1O[C@H](C[C@@H]2[C@H]1Oc1ccc(cc12)NC(=O)NC1CCCC1)CC(=O)NCc1ccc(cc1)Oc1ccccc1,1.000282645,0.893124618,1.093592125,0.998789418,10212330,O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1,DAHXJGYEMVSBKQ-XXKKVQIQSA-N,"2-[(1s,3r,4as,9ar)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b][1]benzofuran-3-yl]-n-[(4-phenoxyphenyl)methyl]acetamide",54646958.0,571.268235904,5.2439000000000044,118.15
-AZELAIC ACID,O=C(O)CCCCCCCC(=O)O,1.03749,0.942091668,1.021558574,1.000613919,10214186,O=C(O)CCCCCCCC(=O)O,BDJRBEYXGGNYIS-UHFFFAOYSA-N,azelaic acid,2266.0,188.104858992,1.8863,74.6
-BRD-K74687578,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)c1ccncc1,0.945465706,1.101715882,0.980724338,1.039845524,10219787,COc1ccc(NC(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,WUUHLVLDCBBLAS-DWAIMSSFSA-N,"n-[(3s,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide",44618320.0,661.347548844,5.301900000000006,142.56
-BRD-K07402473,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Cc1ccccc1,1.561019092,0.990443096,0.931701087,1.177472216,10237188,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O1,KTOLAWMRFLMANX-PQKZQXQFSA-N,"n-[(3r,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide",46903879.0,683.3546062959999,6.814100000000009,91.34
-BRD-K14812701,CN1C=C(C=CC1=S)C(F)(F)F,0.870994595,0.991446742,0.991629063,1.034886116,10237194,Cn1cc(C(F)(F)F)ccc1=S,LVPVTZUMWSHLJN-UHFFFAOYSA-N,"1-methyl-5-(trifluoromethyl)-1,2-dihydropyridine-2-thione",3106369.0,193.017304852,2.773390000000001,4.93
-BRD-A58564983,CO[C@H]1C[C@H](O[C@@H](C)[C@@H]1O)O[C@H]/1[C@@H](C)/C=C/C=C/2\CO[C@@H]3/C(=N\O)C(=C[C@@H](C(=O)O[C@H]4C[C@@H](C\C=C1/C)O[C@@]1(CC[C@H](C)[C@H](O1)C1CCCCC1)C4)[C@@]32O)C,0.454355745,1.007999536,0.989185944,0.93684783,10256907,CO[C@H]1C[C@@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O,AFJYYKSVHJGXSN-BMRUHEPASA-N,,,769.4401118359999,6.069800000000007,154.73
-BRD-K80824121,O[C@@H]1CNCC[C@H]1NC(=O)Cc1ccc2c(c1)OCO2,0.978852886,0.98384201,0.953586865,1.061838363,10278342,O=C(Cc1ccc2c(c1)OCO2)N[C@@H]1CCNC[C@H]1O,GHUITHXNCXRRIC-GHMZBOCLSA-N,"2-(1,3-benzodioxol-5-yl)-n-[(3r*,4r*)-3-hydroxypiperidin-4-yl]acetamide",70722564.0,278.126657056,-0.2031999999999998,79.82000000000001
-BRD-K70843503,COc1ccc(cc1)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NS(=O)(=O)c1ccc(cc1)C,1.106939253,1.003253559,1.025356549,0.913887097,10281139,COc1ccc(NC(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,OTAIPYMTLFOZRA-PQKZQXQFSA-N,"1-[[(3r,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea",44618643.0,710.3349355600001,5.763820000000007,146.73999999999998
-BRD-K86127590,Cc1csc2sc(c(c12)C)/C=N/Cc1cccs1,1.043795437,0.82992806,0.985385422,0.989349618,10293250,Cc1csc2sc(/C=N/Cc3cccs3)c(C)c12,GHMYLNMAMXUBFQ-UHFFFAOYSA-N,"1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-n-(thiophen-2-ylmethyl)methanimine",2820739.0,291.021012416,5.260240000000004,12.36
-BRD-A13066870,COc1ccc(cc1Cl)N([C@@H](C(=O)NCCc1ccccc1)c1ccc(s1)Cl)C(=O)CCl,0.373514049,0.067771009,0.046778743,0.06544007,10300503,COc1ccc(N(C(=O)CCl)[C@@H](C(=O)NCCc2ccccc2)c2ccc(Cl)s2)cc1Cl,CURVSIRRHYEYDT-JOCHJYFZSA-N,,,510.033846572,5.7355000000000045,58.64
-BRD-A28887267,C[C@@H](O)Cn1cnc2c1C(=O)N(C)C(=O)N2C,1.365096422,0.988987126,1.012166416,0.974075548,10312190,C[C@@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,KYHQZNGJUGFTGR-ZCFIWIBFSA-N,"1h-purine-2,6-dione, 3,7-dihydro-7-(2-hydroxypropyl)-1,3-dimethyl-, (r)-",158962.0,238.106590308,-1.1855,82.05000000000001
-BEPRIDIL HYDROCHLORIDE,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.Cl,0.836095,0.608762257,1.022040134,0.387973577,10328898,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.Cl,JXBBWYGMTNAYNM-UHFFFAOYSA-N,bepridil hydrochloride,50088.0,402.24379142,5.252000000000007,15.71
-BRD-K50623443,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)C)NC(=O)CCCCCC(=O)Nc1ccccc1N,0.869702673,0.972066109,1.011120174,1.074219639,10330257,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)c2O[C@H]1CN(C)S(C)(=O)=O,HGROAQNBNAGMFG-WOVHNISZSA-N,"n-(2-aminophenyl)-n'-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]heptanediamide",44506589.0,617.2883197159999,2.9080000000000004,171.37
-BRD-K63309107,COc1ccc(cc1)S(=O)(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccc(c(c1)Cl)Cl)[C@H](C)CN([C@@H](C)CO)C2=O,1.096820797,1.009686112,1.069857398,1.021103931,10367145,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1,XBNMMIUYLLSXQW-HNPLUWAHSA-N,"n-[(2r,3r)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide",44496066.0,635.1623622000001,5.154900000000006,108.41
-BRD-K91876515,CN1CCN(CCOc2ccc(c(c2Cl)C)-c2c(sc3ncnc(c23)O[C@H](Cc2ccccc2OCc2ccnn2CC(F)(F)F)C(=O)O)-c2ccc(o2)F)CC1,0.150296282,0.775996395,0.547584771,0.910106716,10382429,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl,ZFBHXVOCZBPADE-SSEXGKCCSA-N,"(2~{r})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-[2,2,2-tris(fluoranyl)ethyl]pyrazol-3-yl]methoxy]phenyl]propanoic acid",122197581.0,828.2119944640001,7.757920000000007,128.21
-BRD-K72770762,COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)CCN1CCOCC1,1.01420009,1.037817519,0.992990046,1.026658197,10382695,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)CCN4CCOCC4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,BQLJJIZVCASITL-PFPZSTESSA-N,"n-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-morpholin-4-ylpropanamide",44492164.0,618.2723353040001,1.896800000000001,137.95
-BRD-K09106014,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)Br,1.120376746,0.959168019,1.052940139,1.151843241,10386915,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1,RNFJCQFASIAJMM-HEHGZKQESA-N,"n-[[(2s,3s)-8-bromo-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide",46904118.0,515.0838020320001,1.1184,117.86
-BRD-K17764986,C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.873803564,1.034137781,1.000782275,1.046153525,10391494,C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1,KYFLYNQDFVRDAK-GZZJDKGESA-N,"1-[[(3r,9s,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea",44618680.0,781.32740348,8.327600000000006,132.47000000000003
-BRD-K81665681,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc3c(c2)OCO3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCCCC1,1.206369702,0.932438888,1.032800656,1.02596007,10419877,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc3c(c2)OCO3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O1,VMFBELCAXNXFGD-JALBGMRZSA-N,"n-[(3r,9s,10s)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide",54615696.0,651.388351036,5.861600000000006,109.8
-BRD-K56182469,COc1ccc(cc1)S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC[C@@H]21)CC(=O)NCCCN(C)C,0.998475699,1.017879996,1.011593397,1.106457264,10443415,COc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NCCCN(C)C)CC[C@@H]32)cc1,PEPANWLUJNSXQL-QTPAZIJBSA-N,,,499.23522152400005,0.4512000000000029,117.64
-BRD-K63964208,COCCNC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(cc32)NS(=O)(=O)C)[C@H](CO)O1,0.944625572,1.089616301,0.993461241,1.025892791,10443817,COCCNC(=O)C[C@H]1C[C@H]2c3cc(NS(C)(=O)=O)ccc3O[C@H]2[C@H](CO)O1,NJJKNLQQLZQTIZ-BSXOQXRQSA-N,"2-[(1s,3r,4as,9ar)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-3-yl]-n-(2-methoxyethyl)acetamide",54647276.0,414.1460721719999,0.2052000000000008,123.19
-BRD-K88367171,CC(C)C(=O)O,0.958639932,1.005561993,0.984312418,1.111317813,10461473,CC(C)C(=O)O,KQNPFQTWMSNSAP-UHFFFAOYSA-N,isobutyric acid,6590.0,88.052429496,0.727,37.3
-ANAZOLENE SODIUM,O=S(=O)([O-])c1cc(O)c2c(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)[O-])cccc34)cc(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+],2.1527,0.956552248,0.931646785,0.966754801,10498602,O=S(=O)([O-])c1cc(O)c2c(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)[O-])cccc34)cc(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+],ADGGJQPKBDIZMT-UHFFFAOYSA-K,acid blue 92,19731.0,694.9690895520002,-4.418099999999996,228.58
-BRD-K48171261,C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)NC1CCCCC1,0.976901251,0.908918658,0.980824963,1.060488948,10515215,C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O1,QSGPOPCSEJFVKO-CLFOAKAGSA-N,"1-[(3s,9s,10s)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-cyclohexylurea",44620816.0,672.355671004,5.257000000000005,137.51000000000002
-BRD-K52587079,O=C1CN(C(=O)N1)c1ccccc1,0.970541739,0.923048421,0.990300472,1.024553328,10519121,O=C1CN(c2ccccc2)C(=O)N1,MPAFAYXEPQCBPP-UHFFFAOYSA-N,"1-phenylimidazolidine-2,4-dione",570576.0,176.058577496,0.7428000000000001,49.41
-BRD-K00003531,C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1,1.079869252,0.984098715,1.014547534,0.638792419,10545571,C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1,NHTKGYOMICWFQZ-KKQYNPQSSA-N,osgemcitabine palabenamide,11169170.0,580.1534568939999,2.6443000000000003,164.22999999999996
-PRIMIDONE,CCC1(c2ccccc2)C(=O)NCNC1=O,1.01085,1.006910776,1.02127815,0.754638562,10587219,CCC1(c2ccccc2)C(=O)NCNC1=O,DQMZLTXERSFNPB-UHFFFAOYSA-N,primidone,4909.0,218.105527688,0.5378999999999999,58.2
-BRD-K36600772,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@H](CN(C)Cc1ccc(cc1)C(=O)O)OCCCC[C@@H](C)O2)[C@@H](C)CO,0.91133142,0.977285937,0.997274374,0.992125141,10627882,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)OCCCC[C@@H](C)O3)cc1,ORQFTBBJTQBVPD-RLJUXYCZSA-N,"4-[[[(3r,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid",44619321.0,711.318951148,5.121700000000006,154.93999999999997
-GEMIFLOXACIN MESYLATE,CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O,0.170525,0.980306057,0.981757958,1.154686658,10647039,CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O,JIYMVSQRGZEYAX-UHFFFAOYSA-N,"7-[3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid",3055173.0,485.1380473279999,0.4700000000000011,177.41
-BRD-K62597485,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)C(=O)NC(C)C)OCCCC[C@@H](C)O2)[C@H](C)CO,0.937307887,1.029821652,0.996677638,0.973509087,10655517,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC(C)C)OCCCC[C@@H](C)O3)cc1,MCBFUXGCRZOEIC-DTTPJGKXSA-N,"1-[[(3r,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea",44500479.0,641.378848972,5.184500000000005,141.7
-BRD-K00003562,CC1=CN([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)C(=O)NC1=O,1.000921478,0.984443184,0.985276075,0.974522489,10655686,Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O,GBBJCSTXCAQSSJ-XQXXSGGOSA-N,clevudine,73115.0,260.080849736,-1.5662799999999997,104.54999999999998
-BRD-K83850431,CCN(CC)CCNc1ccc(c2c1C(=O)c1ccccc1S2)COc1cccc(c1)/C=C(C)/C=C/C(=O)NO,0.949875154,0.973885339,1.050582326,1.014532438,10660076,CCN(CC)CCNc1ccc(COc2cccc(/C=C(C)/C=C/C(=O)NO)c2)c2sc3ccccc3c(=O)c12,RQYKZXQVWFCOEC-UHFFFAOYSA-N,,,557.2348275999999,6.212300000000006,90.9
-BRD-K73577714,CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C[C@@H](C)[C@@H](CN(C)C2=O)OC)S(=O)(=O)c1cn(cn1)C,0.979501411,1.068784452,1.049591652,1.0020782,10666318,CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(S(=O)(=O)c1cn(C)cn1)C[C@@H](C)[C@H](OC)CN(C)C2=O,YAZPLJHKVLFFGT-KGVIQGDOSA-N,"n-[(5s,6r,9s)-5-methoxy-3,6,9-trimethyl-8-[(1-methyl-4-imidazolyl)sulfonyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide",54633316.0,535.246454904,2.3536,123.07
-BRD-K50457265,COCc1cn(nn1)CC[C@@H]1CC[C@H](NC(=O)CCN2CCCCC2)[C@@H](CO)O1,0.836533491,1.040542757,0.994785923,0.947575181,10704956,COCc1cn(CC[C@@H]2CC[C@H](NC(=O)CCN3CCCCC3)[C@@H](CO)O2)nn1,CYRTZVXHJYKGTM-GBESFXJTSA-N,"n-[(2s,3s,6s)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide",54642066.0,409.2689046,0.7153000000000007,101.74
-BRD-K85055995,COC(=O)C[C@@H]1O[C@@H](CO)[C@@H](N)C=C1,0.875042064,1.006994867,1.013028235,1.08480234,10724011,COC(=O)C[C@H]1C=C[C@H](N)[C@H](CO)O1,PDEPTYJJYHVXNY-CSMHCCOUSA-N,"2-[(2r,3s,6s)-3-amino-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-6-yl]acetic acid methyl ester",54638247.0,201.10010796,-0.8072999999999995,81.78
-BRD-K61649900,COCC(=O)N[C@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@H]1CO,0.923907024,1.010138018,0.987936833,1.006198169,10728681,COCC(=O)N[C@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@H]1CO,BHRCWANBCSKYFS-RDBSUJKOSA-N,"n-[(2r,3s,6s)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2h-pyran-3-yl]-2-methoxyacetamide",54639069.0,326.184171932,-0.163899999999999,88.10000000000001
-BRD-K23020884,COc1ccc2c3c(n(c2c1)C)[C@@H](CO)N(C[C@]13CN(C1)C(=O)c1ccccn1)S(=O)(=O)c1ccc(cc1)C,1.042636576,1.026718831,0.979621216,1.04218026,10730928,COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(=O)(=O)c1ccc(C)cc1)CC31CN(C(=O)c2ccccn2)C1,AGGYLPBOERKGHY-RUZDIDTESA-N,"[(1s)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(4-methylphenyl)sulfonyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-(2-pyridinyl)methanone",60185188.0,546.19369106,3.022020000000002,104.97
-BRD-K74028663,COc1ccc(cc1)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)c1ccncc1,0.824204924,1.045045265,1.014169654,0.969692513,10737291,COc1ccc(NC(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,WUUHLVLDCBBLAS-GJFGOQOUSA-N,"n-[(3r,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide",44503379.0,661.347548844,5.301900000000006,142.56
-BRD-K32770485,COCC#Cc1cnc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)C(=O)Nc1ccc(cc1)OC)O2)[C@@H](C)CO,1.00016278,1.011858736,1.009709375,0.957946849,10739481,COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1ccc(OC)cc1)O2,ZSBREJBQOAFZBO-JXQFQVJHSA-N,"1-[[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea",54627527.0,510.2478348079999,2.472100000000001,113.46
-BRD-K89947507,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)CCN1CCOCC1,1.055389886,1.044329848,1.032071316,0.945073651,10745837,COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)CCN4CCOCC4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1,MAYXGGJNNWCQAD-AFKLWXAFSA-N,"n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-morpholin-4-ylpropanamide",44620875.0,611.3318987800001,2.6689000000000016,132.91
-BRD-K39481055,Cn1cnc(c1)CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(cc2)C(F)(F)F)O1,0.112729359,1.026603534,1.006399411,1.032362004,10785862,Cn1cnc(CCNC(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)Nc3ccc(C(F)(F)F)cc3)O2)c1,TWGHTEGHSVIJBR-YSFYHYPLSA-N,"(3r,6ar,8r,10ar)-3-hydroxy-8-[2-[2-(1-methyl-4-imidazolyl)ethylamino]-2-oxoethyl]-n-[4-(trifluoromethyl)phenyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54657512.0,539.235553784,2.3291000000000013,117.95
-BRD-K60621345,N[C@H]([C@H](O)c1ccccc1)c1ccccc1,1.006714309,1.031489532,0.984622732,1.009563051,10793889,N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,GEJJWYZZKKKSEV-UONOGXRCSA-N,"(1r,2s)-(-)-2-amino-1,2-diphenylethanol",719819.0,213.1153641,2.420000000000001,46.25
-BRD-K09991582,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)CC1CC1)NS(=O)(=O)c1cn(cn1)C,0.91853221,0.99634608,0.992410749,1.053720707,10801318,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O,KTPUHGRRTQXBGV-GSHUGGBRSA-N,"n-[(2s,3s)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-1-methyl-4-imidazolesulfonamide",44493159.0,505.23589022,1.7827999999999995,117.0
-BRD-K85594526,COc1ccc(cc1)-c1cnc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1)O2)[C@H](C)CO,0.946577656,1.025149884,1.026324188,1.079022239,10809391,COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1,HLNXASWMBQSBHB-UNVFRBQDSA-N,"n-[[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylbenzenesulfonamide",44505695.0,539.2090067759999,3.2980000000000023,109.27
-BRD-K58405366,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)Cl)NC(=O)Nc1cccc2ccccc12,1.08824714,0.986972397,1.025828073,1.11762611,10813727,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1,NPOUMSIYVDQJDX-VDZJOXJSSA-N,"1-[(2s,3r)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea",134829954.0,650.19658352,5.678000000000005,128.28
-BRD-K59573897,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)C)NC(=O)Cc1ccccc1,0.883972624,0.977509993,1.00250217,0.957666133,10821537,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)S(C)(=O)=O,QIFBIZWTFMYMLR-AXHZCLLHSA-N,"n-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide",44504189.0,517.22465684,1.9082,116.25
-BRD-K99805333,CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cn(cn1)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,1.070408237,1.043972119,0.983741765,1.008097834,10825464,CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,MFJAJISBYJYJML-NNMXDRDESA-N,"n-[[(4s,5s)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n,1-dimethyl-4-imidazolesulfonamide",54618331.0,538.191976808,1.5169000000000004,122.04
-BRD-K07592032,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)CC1CCCCC1)NC(=O)Nc1ccccc1,1.031895246,1.020656149,1.004638932,1.088602798,10830389,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccccc3)c2O[C@@H]1CN(C)CC1CCCCC1,FACQEHPGYFDBAQ-BCQCSXDESA-N,"1-[(2s,3s)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-phenylurea",44499493.0,522.320605824,5.062800000000005,94.14
-BRD-K28467941,COc1ccccc1NC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(c3ccccc23)C)C(=O)N(C[C@@H]1C)[C@H](C)CO,1.042026502,0.993553934,1.042615644,1.044478979,10854763,COc1ccccc1NC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@@H]1C,AYMJUORULYIZBX-DDFCPOBKSA-N,"1-[[(10s,11s)-13-[(2r)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea",56835342.0,584.29987038,5.375700000000006,96.27
-BRD-K07807506,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCCN(C)C,0.950300516,0.929333608,0.976554069,1.009452711,10855332,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1,WMQQUESCJJDFFW-XJVVAVADSA-N,"4-(dimethylamino)-n-[(3s,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide",49843116.0,678.3968054559999,5.913200000000006,94.58
-BRD-K43271169,COc1ccc(cc1)S(=O)(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN([C@@H](C)CO)C2=O,0.910363883,0.982500072,1.050535209,0.97242873,10855796,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1,FKANFRXLPYFSCC-NOMHHCBYSA-N,"n-[(2s,3s)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide",44497026.0,617.18655708,3.0368000000000017,142.54999999999998
-BRD-K74794014,CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)c1ccncc1,0.867722468,1.03744395,0.989702102,1.006449391,10906433,CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C,UGHRLCJQQBYBPV-AXMKBWGCSA-N,"n-[(3r,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide",44490459.0,512.29987038,3.3488000000000016,113.02
-BRD-K86816409,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1)C#Cc1ccccc1F,0.902086483,1.000651402,1.011134274,1.025195903,10918190,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1,FRFGYBSWUNYCIP-RZIGYZOXSA-N,"n-[[(4r,5s)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-pyridin-4-ylacetamide",54618279.0,565.2046703440001,3.090200000000001,100.04
-BRD-K33108626,CCCCCCC#C[Si](O[C@H](c1ccccc1)c1cn(nn1)[C@H](C)c1ccccc1)(C(C)C)C(C)C,1.110571365,0.989962895,0.985061082,1.064356571,10922775,CCCCCCC#C[Si](O[C@H](c1ccccc1)c1cn([C@H](C)c2ccccc2)nn1)(C(C)C)C(C)C,ZIIOPEJYAMXHCX-DLFZDVPBSA-N,oct-1-ynyl-[(r)-phenyl-[1-[(1r)-1-phenylethyl]triazol-4-yl]methoxy]-di(propan-2-yl)silane,23748777.0,501.3175395260001,8.271900000000006,39.94
-BRD-K88128745,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)Nc1ccc2c(c1)OCO2,2.390406486,0.91875773,0.986236801,1.017198854,10924128,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C1=O,VZMVGRDRGCIVJL-HQLBTAIYSA-N,"1-(1,3-benzodioxol-5-yl)-3-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]urea",44491035.0,628.2508695,5.430200000000005,112.6
-BRD-K78310490,C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)C,1.034665066,1.06822807,1.018103549,0.872062674,10930468,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCCCC[C@H](C)O3)cc1,GGAPPAMSJNMUEJ-SLCANDRHSA-N,"1-[[(3s,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea",54617223.0,680.324370876,5.755220000000007,137.51000000000002
-BRD-K87888887,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1c(noc1C)C)NS(=O)(=O)c1cccs1,0.945306563,0.980013681,1.015076014,0.943967144,10937403,Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3cccs3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C,LKEVOECQNPHYJO-SEPYTNNBSA-N,"n-[[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-n,3,5-trimethyl-1,2-oxazole-4-sulfonamide",44486867.0,626.153877048,2.6234400000000004,159.35
-NOCODAZOLE,COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,1.01757,1.105897088,1.012706556,1.252187898,10947089,COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,KYRVNWMVYQXFEU-UHFFFAOYSA-N,nocodazole,4122.0,301.05211221200005,3.0337000000000005,84.07999999999998
-BRD-K65516131,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NS(=O)(=O)C,1.143454203,0.980156269,1.004234684,1.048174448,10947585,COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NS(C)(=O)=O)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,LADANCAZTIVUAD-QZMQVMSPSA-N,"1-[[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea",44488916.0,534.214820428,2.4507000000000003,137.51
-BRD-K47396627,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)c1ccncc1,1.006485424,1.077601644,0.976865485,1.016334297,10948328,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O1,OANCONKVZGQSHB-CYNXIGLJSA-N,"n-[(3r,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide",54615043.0,602.346820572,5.261400000000006,104.23
-BRD-K75743489,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Cc2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccccc1,1.023458538,0.974828006,0.987210676,1.035100785,10950441,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Cc2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O1,YDAFJDTWLSDKOR-XTBAQLHPSA-N,"n-[[(3r,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(phenylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methyl-2-phenylacetamide",44490463.0,644.3573852559999,5.827200000000007,120.44000000000004
-BRD-K72475176,C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2c(noc2C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccccc1,1.059423254,1.007734988,0.992942337,1.004925839,10957568,Cc1noc(C)c1NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,CCZHOKLVIVACQY-GPYNCYNASA-N,"3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3r,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(phenylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea",44504697.0,664.358447876,5.894840000000007,158.49999999999997
-BRD-K95364454,OC[C@H]1O[C@@H](C[C@H]2[C@@H]1Oc1ccc(cc12)NS(=O)(=O)c1ccc(cc1)F)CC(=O)NCCc1ccccc1,1.066322993,0.961249789,1.041171785,1.026795697,10972346,O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCCc1ccccc1,XQIKAWRGYKBNCI-IXMDGTTKSA-N,"2-[(1r,3s,4ar,9as)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b][1]benzofuran-3-yl]-n-(2-phenylethyl)acetamide",54646836.0,540.1730358679999,3.369900000000002,113.95999999999998
-BRD-K78242921,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)Nc1ccc(cc1)F,1.185912995,0.979662365,0.997823656,1.011058886,10986380,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1,TWIGAEAIANFZGS-SEXOINJZSA-N,"1-(4-fluorophenyl)-3-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]urea",44495387.0,602.251618448,5.840600000000006,94.14
-BRD-K80105701,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccc(cc1)F)OCCCC[C@@H](C)O2)[C@@H](C)CO,0.905445243,0.976632273,1.014360889,0.933499781,10987867,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@@H](C)O3)cc1,OBZCLBIQAQDRDY-SUCLBKFRSA-N,"3-(4-fluorophenyl)-1-[[(3r,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea",44620157.0,714.309863684,5.594500000000006,146.73999999999998
-BRD-K80516911,NCc1ccc(cc1)-n1cccc1,1.148879817,1.008159124,1.004763711,1.054729124,11017474,NCc1ccc(-n2cccc2)cc1,FGXCYGHFHAVYTE-UHFFFAOYSA-N,(4-pyrrol-1-ylphenyl)methanamine,736540.0,172.100048384,1.936,30.95
-CAPSAICIN,COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O,1.3482,0.996521367,1.026896696,0.673685025,11019870,COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O,YKPUWZUDDOIDPM-UHFFFAOYSA-N,n-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide,2548.0,305.199093724,3.789600000000003,58.56
-BRD-K34079568,OCCN(Cc1ccccc1)C(=O)C[C@@H](CC=C)C(=O)NC[C@H](OC(=O)[C@@H](CCC=C)Cc1ccc(cc1)F)c1ccccc1,1.28491524,0.808680488,0.262097909,0.969145834,11054517,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)O[C@@H](CNC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1,NOPBTFLPWKCWON-AXIPTUPBSA-N,,,614.3156006959999,5.954800000000007,95.94
-BRD-K28166240,CO[C@@H]1CN(C)C(=O)c2ccc(cc2OC[C@H](C)N(C[C@H]1C)C(=O)NC(C)C)NS(=O)(=O)CC(F)(F)F,0.849166124,1.036354468,1.029740844,0.974750081,11065129,CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C,ABILOXDCVBWWFF-GQIGUUNPSA-N,"(4s,7r,8s)-8-methoxy-4,7,10-trimethyl-11-oxo-n-propan-2-yl-15-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide",54635787.0,552.2229404999999,2.9146,117.28
-BRD-K02170048,OCc1ccc(cc1)CO[C@@H]1C[C@@H](C=C(O1)C(=O)NCc1nc2ccccc2[nH]1)c1ccc(cc1)C(F)(F)F,1.132329988,1.054315414,0.960369156,0.980673382,11075890,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1,BBIRKSILZBXBGJ-ZBLYBZFDSA-N,"(2s,4s)-n-(1h-benzimidazol-2-ylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2h-pyran-6-carboxamide",24746725.0,537.1875409720001,5.321100000000004,96.47
-BRD-K40156405,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@H](CN(C)C(=O)OCC=C)O2)[C@H](C)CO[Si](C)(C)C(C)(C)C,1.251452416,0.987892115,1.001002221,1.057083601,11076617,C=CCOC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@H](C)CO[Si](C)(C)C(C)(C)C)C[C@H]1C,LXUSTKNTXJEDIO-DRLORSAXSA-N,cjd-hdl-185-2,56846650.0,590.34996185,5.720500000000007,109.44
-BRD-K70908572,CC(C)C(=O)NCc1nccc(n1)N(C)C,1.078507067,0.995164533,1.012752715,1.096743619,11084958,CC(C)C(=O)NCc1nccc(N(C)C)n1,RXIGCCKMBDBLQS-UHFFFAOYSA-N,n-((4-(dimethylamino)pyrimidin-2-yl)methyl)isobutyramide,72718208.0,222.148061196,0.8147999999999997,58.120000000000005
-BRD-K57636591,OCCOc1ccccc1[C@H]1N2[C@@H]([C@@H](C(=O)N3CCCCCCC3)[C@]11C(=O)Nc3ccc(cc31)C#CC1(O)CCCCCC1)C(=O)O[C@@H]([C@@H]2c1ccccc1)c1ccccc1,1.098957232,0.924384501,0.981322964,1.028781481,11132752,O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)N1CCCCCCC1)[C@]1(C(=O)Nc3ccc(C#CC4(O)CCCCCC4)cc31)[C@H]2c1ccccc1OCCO,UHAXJZAWBYHMQY-ZGRNHRAQSA-N,"(3r,3'r,4's,6'r,8's,8'as)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione",6729603.0,821.4040011,7.55820000000001,128.64
-BRD-K17950328,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1c(noc1C)C)NC(=O)Nc1c(noc1C)C,0.95207191,0.99082248,0.979625717,1.000537148,11135613,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1c(C)noc1C)O2,JIVQXSOFFQOXNC-YWTKSJFSSA-N,"1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2r,3s)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea",44503246.0,618.2471831760001,3.0099800000000005,180.34
-BRD-K78944321,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2c(noc2C)C)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.837854838,0.907361784,1.014873004,0.993675917,11141188,Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C,QMGYLKINQXSPDQ-ZAUAPEEVSA-N,"1-[(3r,9s,10s)-9-[[(3,5-dimethyl-4-isoxazolyl)sulfonyl-methylamino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea",44620704.0,753.3019190919999,6.070440000000007,163.54
-BRD-K63192392,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)O)NS(=O)(=O)C,1.007496764,1.024265927,0.991745695,1.008713446,11154254,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1,XRGQPJVDOISURQ-HYFFOGBASA-N,"4-[[[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-10-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid",44497627.0,519.2039213959999,2.1084,136.48
-BRD-K77169353,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Cc1ccccc1,1.074797557,0.948436201,1.015613776,1.055229855,11194722,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O1,FMBOJVUHFHEXGF-VUYBWUDLSA-N,"n-[(3r,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide",54616126.0,712.344769884,6.846000000000008,120.44000000000004
-BRD-K30754993,CNC(=O)[C@H]1C[C@H]2CN(CC3CC3)C[C@H]1O2,1.056592014,0.964497308,1.008603878,0.978168364,11196847,CNC(=O)[C@H]1C[C@H]2CN(CC3CC3)C[C@H]1O2,CAVLGOTXAXKDHM-GARJFASQSA-N,"(1s,5s,6s)-3-(cyclopropylmethyl)-n-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide",125226230.0,224.15247788,0.2316999999999998,41.57000000000001
-BRD-K45497328,N[C@@H](C(=O)O)C1=CCC=CC1,0.949609416,1.063066897,1.001753449,1.073519956,11197416,N[C@@H](C(=O)O)C1=CCC=CC1,JBJJTCGQCRGNOL-SSDOTTSWSA-N,"(alphar)-alpha-amino-1,4-cyclohexadiene-1-acetic acid",1268102.0,153.078978592,0.6746999999999996,63.32000000000001
-BRD-K36236235,COc1ccc(cc1)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)Cc1ccccc1,1.040850353,1.162534346,0.962311557,0.986487985,11198770,COc1ccc(NC(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,QCMJPWQZARRNTL-UGDHZGHBSA-N,"n-[(3s,9s,10s)-12-[(2s)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide",54615871.0,674.3679499400001,5.835800000000007,129.67
-BRD-K80993772,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cn(cn1)C,0.896568368,1.016835926,0.989353611,0.949787031,11199826,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1,DKIVYPZVYUOSIP-YTNVWYNJSA-N,"1-[[(3r,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea",44502962.0,738.3022534400001,5.199100000000005,155.33000000000004
-CHRYSIN DIMETHYL ETHER,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1,1.1577,0.985961155,1.015044454,0.979704575,11221748,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1,JRFZSUMZAUHNSL-UHFFFAOYSA-N,"5,7-dimethoxyflavone",88881.0,282.089208928,3.4772000000000025,48.67
-TERPENE HYDRATE,CC1(O)CCC(C(C)(C)O)CC1.O,1.11785,0.909252932,0.996805774,0.951639867,11244302,CC1(O)CCC(C(C)(C)O)CC1.O,JGKJMBOJWVAMIJ-UHFFFAOYSA-N,terpin hydrate,17141.0,190.156894564,0.8737999999999999,71.96000000000001
-BRD-K29023692,COc1ccc(cc1)COC[C@]12NC(=O)N([C@@H]([C@H]2CO[Si](C)(C)C(C)(C)C)c2ccccc2O1)C(=O)c1ccccc1,1.134983159,0.931317878,1.030586774,1.032065062,11261498,COc1ccc(COC[C@]23NC(=O)N(C(=O)c4ccccc4)[C@H](c4ccccc4O2)[C@H]3CO[Si](C)(C)C(C)(C)C)cc1,GJROBPCOQXWTHD-FXAGPDLLSA-N,,,588.26556353,6.545400000000007,86.33000000000001
-BRD-K82881395,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1F)C#Cc1cccnc1,0.915379305,1.059683369,0.988030394,1.060105514,11266837,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2F)Oc2ncc(C#Cc3cccnc3)cc2C1=O,QUERDMQYNZTGQF-DFIYOIEZSA-N,"2-fluoro-n-[[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylbenzenesulfonamide",54618757.0,552.1842692480001,2.5563,112.93
-BRD-K57552506,C[C@@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)CCC(F)(F)F,1.335879061,1.010690278,1.00313019,1.024040229,11267508,C[C@@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)CCC(F)(F)F,RDYUFLZMPZQAJV-OHUGHZGNSA-N,"4,4,4-trifluoro-n-[[(10s,11r)-13-[(2s)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-n-methylbutanamide",54637707.0,559.265791292,5.004100000000005,75.01
-BRD-K59191431,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NC(=O)CCC(F)(F)F,1.164866037,0.903147994,1.02692971,1.038289912,11271726,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,ZCSUPACZMKMTAH-RPPIVITFSA-N,"n-[(2r,3s)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide",44503026.0,603.1878465880001,5.555400000000006,82.10999999999999
-MONOBENZONE,Oc1ccc(OCc2ccccc2)cc1,1.3453,0.947967137,1.030147431,0.751041099,11273098,Oc1ccc(OCc2ccccc2)cc1,VYQNWZOUAUKGHI-UHFFFAOYSA-N,monobenzone,7638.0,200.083729624,2.9712000000000014,29.46
-BRD-K08107656,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)C(=O)Nc1c(noc1C)C)C#CCN(C)C,0.945779619,0.910890449,0.993444564,0.923766019,11276935,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ncc(C#CCN(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,NXVAKOSRKZCTPA-GSHUGGBRSA-N,"1-[[(2s,3s)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea",54626111.0,512.2747182520001,1.98354,124.27
-BRD-K68890448,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)Nc1ccc2c(c1)OCO2,0.952789712,0.992647179,0.985576334,1.008018451,11284892,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C1=O,CAZZNNSSFWDBQP-HOOSLVGPSA-N,"1-(1,3-benzodioxol-5-yl)-3-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]urea",44202055.0,614.2158830480003,2.3336,164.56
-BRD-K55638815,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)c1ccccc1)NS(=O)(=O)C,0.95808381,1.036440716,1.033665917,1.007188172,11289030,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)S(=O)(=O)c1ccccc1,KCVSHIQBOIBIFV-WWMYMODYSA-N,"n-[[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-10-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-n-methylbenzenesulfonamide",44497860.0,525.1603423319999,1.5989000000000002,133.32
-BRD-K81946387,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)c1ccccn1)C#Cc1ccc(cc1)F,1.13246295,0.984399632,1.016965905,0.896214169,11293509,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)c1ccccn1,MVVVHRUOCXTXIN-IZVMNLJQSA-N,"n-[[(4s,5r)-8-[2-(4-fluorophenyl)ethynyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylpyridine-2-carboxamide",54624415.0,551.1890202800001,3.1613000000000016,100.04
-BRD-K49290616,OC[C@@H]1O[C@H](CC[C@H]1NC(=O)c1ccc(cc1)F)CC(=O)NCc1ccncn1,0.926980091,1.027569455,0.997700343,1.05482075,11294542,O=C(C[C@H]1CC[C@@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccncn1,KXCVLZMSFBFHGZ-KURKYZTESA-N,"4-fluoro-n-[(2r,3r,6r)-2-(hydroxymethyl)-6-[2-oxo-2-(4-pyrimidinylmethylamino)ethyl]-3-oxanyl]benzamide",54638372.0,402.1703334360001,0.960499999999999,113.44
-BRD-K33251802,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,1.164324979,1.015983455,1.021285541,1.089780433,11295452,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,UQRORFVVSGFNRO-UTINFBMNSA-N,miglustat,51634.0,219.147058152,-1.4542999999999997,84.16000000000001
-BRD-K65032028,CNC(=O)CC1CCNCC1,0.88808484,0.981007006,1.004039116,1.068745525,11304787,CNC(=O)CC1CCNCC1,ARPZPQQZHSZMNS-UHFFFAOYSA-N,n-methyl-2-(piperidin-4-yl)acetamide,20569899.0,156.126263132,0.1220999999999997,41.13
-BRD-A64439481,CN[C@@H](C)Cc1cnccn1,0.809233841,0.97844775,1.014818231,0.945952447,11309644,CN[C@@H](C)Cc1cnccn1,ITYOKRJDUQGDII-ZETCQYMHSA-N,(2s)-n-methyl-1-pyrazin-2-ylpropan-2-amine,42575830.0,151.110947416,0.6269999999999998,37.81
-BRD-K76306039,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)C1CCCCC1,0.993150812,1.063396313,0.981076569,0.96096925,11313284,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1,HRCCXQVUXRXGLB-GGJMMHKRSA-N,"n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide",44497394.0,618.302905072,5.537100000000005,111.21
-PYRONARIDINE TETRAPHOSPHATE,COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O,1.0979,0.480634674,1.025648933,0.421170574,11322984,COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O,YKUQEKXHQFYULM-UHFFFAOYSA-N,pyronaridine tetraphosphate,156867.0,909.1320337680004,2.3714000000000097,384.79
-BRD-K40699778,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)Nc1ccc(cc1)F,1.479359612,1.124747506,1.089201819,0.944411171,11325485,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)Nc3ccc(F)cc3)cccc2C1=O,SCAUOYDVVUBTHZ-DVIHYUSWSA-N,"1-(4-fluorophenyl)-3-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]urea",44494770.0,626.290448568,6.614100000000007,103.37
-BRD-K01520595,OC[C@@H]1O[C@@H](C[C@@H]2[C@H]1Oc1ccc(cc12)NC(=O)Nc1ccc(cc1)C(F)(F)F)CC(=O)N1CCc2ccccc2C1,0.455946544,0.938918739,0.979004911,0.903534783,11326970,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2,HHNPVBFCYHNCMG-HGAMEBRSSA-N,"1-[(1s,3s,4as,9ar)-3-[2-(3,4-dihydro-1h-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea",54645829.0,581.21375572,5.318800000000004,100.12999999999998
-BRD-K29496431,COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1Oc2c(cccc2C(=O)N(C[C@H]1C)[C@H](C)CO)NS(=O)(=O)C,0.906752869,1.033560688,0.933511106,0.980565877,11339723,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(C)(=O)=O)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,KOVDAVMRVULTDV-DRSNIGMVSA-N,"n-[[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-10-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-n-methylbenzenesulfonamide",44496743.0,555.170907016,1.6075,142.54999999999998
-BRD-K98866589,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NS(=O)(=O)c1ccc(cc1)F,1.189813345,1.04962483,0.991679245,0.960803856,11363068,Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,RBLAJUHVOYBQPD-BALWLHIASA-N,"n-[[(2s,3s)-8-[(4-fluorophenyl)sulfonylamino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-n,4-dimethylbenzenesulfonamide",44488246.0,619.182220648,3.4757200000000017,133.32
-BRD-K98465548,OC[C@@H]1O[C@@H](CC[C@@H]1NC(=O)c1cnccn1)CC(=O)NCc1ccccc1F,0.855580076,0.961359395,0.980025272,1.014967443,11379885,O=C(C[C@@H]1CC[C@H](NC(=O)c2cnccn2)[C@H](CO)O1)NCc1ccccc1F,MINIXHYBIVPWCS-ZVZYQTTQSA-N,"n-[(2r,3s,6s)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide",54640884.0,402.170333436,0.9605,113.44
-BRD-K64592313,COc1ccc(cc1)CN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NS(=O)(=O)c1ccc(cc1)F,1.214868307,0.922886319,1.019950315,0.994422915,11460148,COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,LNOBJJNUIUOEAB-JALBGMRZSA-N,"4-fluoro-n-[(3r,9s,10s)-12-[(2s)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide",54616987.0,685.319700096,5.562600000000007,117.64
-BRD-K39758243,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccncc1)NC(=O)CCN1CCOCC1,1.140160063,1.023279545,1.068072896,1.009984391,11465827,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCN3CCOCC3)ccc2O[C@@H]1CN(C)Cc1ccncc1,VXKDMLCNRLNBMM-BCQCSXDESA-N,"n-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide",44484052.0,539.310769412,2.094500000000001,107.47
-BRD-K22723451,COc1ccc(cc1)NC(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1cn(cn1)C)[C@H](C)CN([C@H](C)CO)C2=O,0.97274842,1.049156767,0.954064262,0.986156192,11475814,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@H](C)CN([C@H](C)CO)C3=O)cc1,ZNGHJPLNGRWNPP-KHCICDEESA-N,"1-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-(4-methoxyphenyl)urea",44499955.0,600.236618492,2.6135000000000006,155.32999999999998
-CHLORTETRACYCLINE HYDROCHLORIDE,CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12.Cl,0.206365,0.949421475,1.018303768,0.887033745,11486953,CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12.Cl,CBHYYLPALVVVEY-UHFFFAOYSA-N,,,514.090971088,0.8608000000000005,181.62
-BRD-K02492147,CN1CCN(CC1)C(=O)C[C@@H]1O[C@H](CO)[C@@H](NS(=O)(=O)c2cccc(c2)F)C=C1,1.082875819,0.992886648,0.983598427,1.029640758,11490566,CN1CCN(C(=O)C[C@H]2C=C[C@H](NS(=O)(=O)c3cccc(F)c3)[C@@H](CO)O2)CC1,BAJOMULNWMTCGT-BPQIPLTHSA-N,"3-fluoro-n-[(2s,3s,6s)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2h-pyran-3-yl]benzenesulfonamide",54639126.0,427.157720152,-0.0473999999999976,99.18
-BRD-K27256442,COCC(=O)N(C)C[C@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@@H](C)CO)C#CCC1CCCC1,1.106819589,1.037453346,1.006320715,1.015233317,11492073,COCC(=O)N(C)C[C@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,IWCIQXTVMOHXRP-JXALWOEJSA-N,"n-[[(4r,5s)-8-(3-cyclopentylprop-1-ynyl)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-n-methylacetamide",54620181.0,506.245057936,2.4918000000000005,96.38
-BRD-K89787693,CC(C)C[C@H](NC(=O)CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)N,0.869723314,1.017154642,0.988214173,1.053855341,11494932,CC(C)C[C@H](NC(=O)CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O,OUPXSLGGCPUZJJ-SARDKLJWSA-N,"sar9, met (o2)11-substance p",163829.0,1392.7336254999996,-4.477529999999998,541.9799999999999
-BRD-K95430348,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)Cl)NS(=O)(=O)c1c(noc1C)C,1.042321103,0.998890525,1.004156594,0.913679036,11516557,Cc1noc(C)c1S(=O)(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN([C@@H](C)CO)C2=O,YCBAHVPGHXUZCR-XVTZWQNCSA-N,"n-[(2s,3r)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide",44494296.0,640.142833696,3.2864400000000016,159.34999999999997
-BRD-K12884368,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccccc1)NC(=O)c1ccc(cc1)-c1nccs1,1.223316562,1.072211329,1.081394214,1.041105992,11524630,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2O[C@@H]1CN(C)Cc1ccccc1,NCZPDIHKQJZQMK-VDWGHMIBSA-N,"n-[(2s,3r)-2-[[benzyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-(1,3-thiazol-2-yl)benzamide",44499021.0,584.245726632,5.414500000000006,95.0
-BRD-K38350985,CCNC(=O)C[C@H]1O[C@@H](CO)[C@H](NC(=O)C2CCOCC2)C=C1,0.885177902,1.047752858,1.025255405,0.9077496,11564870,CCNC(=O)C[C@@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1,UBGBGRJMDWVBDG-MJBXVCDLSA-N,"n-[(2r,3r,6r)-6-[2-(ethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-3-yl]oxane-4-carboxamide",54644241.0,326.184171932,-0.2600999999999989,96.89
-BRD-K51631389,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NS(=O)(=O)c1ccccc1,0.909715851,1.078272595,1.002024321,0.957067302,11569158,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O,SVLZFOKDCNSNIY-GLDPYIMESA-N,"n-[[(2r,3s)-8-(benzenesulfonamido)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide",44485396.0,591.182140396,1.7616999999999998,151.14
-BRD-K30106483,NC(=O)C1=Cc2ccccc2OC1=O,1.033946242,0.962704531,1.00048084,1.015761296,11855285,NC(=O)c1cc2ccccc2oc1=O,XMQOBGDXGQSRID-UHFFFAOYSA-N,2-oxo-2h-chromene-3-carboxamide,120586.0,189.042593084,0.8919,73.30000000000001
-BRD-K47876183,C[C@H]1CCCCO[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1c(noc1C)C,0.923928368,1.004645212,1.018123237,1.031563334,11866700,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1cccc3ccccc13)OCCCC[C@H](C)O2,CWMJDOJYANGBBJ-ZBRJBXLDSA-N,"1-[[(3s,9r,10r)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea",46903768.0,714.37409794,7.048040000000008,158.5
-BRD-K42578860,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1ccccc1C#N,0.807860475,1.017554217,1.001746997,1.070297376,11873658,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1ccccc1C#N,RVTJAXCVIBNILB-WFXMLNOXSA-N,"2-cyano-n-[[(8s,9r)-6-[(2s)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-n-methylbenzenesulfonamide",44505544.0,504.21548912399993,0.9949800000000006,141.64999999999998
-BRD-K49388682,COc1ccc(cc1)CN(C)C[C@@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F,1.330171396,1.091459892,0.996853236,1.071956546,11924522,COc1ccc(CN(C)C[C@@H]2Oc3c(NC(=O)Nc4ccc(C(F)(F)F)cc4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,FGZYRMRERWZGKV-CZBREUMFSA-N,"1-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea",44494342.0,614.271604944,5.710100000000006,103.37
-BRD-K79070127,N#Cc1ccc(cn1)-c1ccccc1,1.183200084,0.990573795,0.996303252,0.977641793,12004908,N#Cc1ccc(-c2ccccc2)cn1,FOMAKWRPGGQFNG-UHFFFAOYSA-N,5-phenylpyridine-2-carbonitrile,935276.0,180.068748256,2.62028,36.68
-BRD-K25804563,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)c1ccc(cc1)-c1nccs1,0.991766507,0.989113876,1.000806756,0.953404576,12110264,Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C,ZYOWNVVRYUYZGW-MVYHEMRASA-N,"n-[(2r,3r)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-(1,3-thiazol-2-yl)benzamide",44488573.0,632.241703872,5.051240000000004,150.13
-BRD-K79415318,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1)NS(=O)(=O)c1ccccc1,1.055472836,0.975334745,0.966549687,1.026019504,12136933,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O,MPBVMMWROKAOHT-DFIYOIEZSA-N,"n-[[(2r,3s)-9-(benzenesulfonamido)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-n-methylthiophene-2-sulfonamide",44493012.0,607.148063396,3.018600000000001,133.32
-BRD-K76454674,OC[C@@H]1O[C@@H](CC(=O)NCCCN2CCOCC2)C=C[C@@H]1NS(=O)(=O)c1ccccc1F,0.970585774,0.967635339,1.027596148,1.066622813,12139298,O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccccc2F)[C@H](CO)O1)NCCCN1CCOCC1,XLDWFJCTUAPIOT-NEWSRXKRSA-N,"2-[(2r,3s,6s)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-6-yl]-n-[3-(4-morpholinyl)propyl]acetamide",54638455.0,471.1839349,0.017100000000003,117.2
-BRD-A14589939,CO[C@H]1O[C@H](CO)C(=O)C(=O)[C@@H]1N,1.113071202,1.056992889,0.965337599,0.985311804,12315895,CO[C@H]1O[C@H](CO)C(=O)C(=O)[C@@H]1N,AXSFNVZJIUMWMR-FPGMHGEDSA-N,,,189.063722452,-2.184499999999999,98.85
-BRD-A72679631,C[C@@H](CN)n1nc(cc1C)C,0.949888865,1.041848394,0.98475532,1.018383799,12316983,Cc1cc(C)n([C@@H](C)CN)n1,SZPITZCIPRYHOB-QMMMGPOBSA-N,"(2s)-2-(3,5-dimethylpyrazol-1-yl)propan-1-amine",1096389.0,153.12659748,1.01964,43.84
-BRD-K42324718,COCCCN1C(=O)[C@]2(Cc3ccccc31)[C@@H](N(C1CCCCC1)C(=O)c1ccccc12)c1ccc(cc1)CO,0.922002223,1.094088841,0.990767953,1.010747338,12325479,COCCCN1C(=O)[C@@]2(Cc3ccccc31)c1ccccc1C(=O)N(C1CCCCC1)[C@H]2c1ccc(CO)cc1,ZOQLFYLGXZAWFL-VBTAUBHQSA-N,"(3s,4s)-2-cyclohexyl-3-[4-(hydroxymethyl)phenyl]-1'-(3-methoxypropyl)spiro[3h-isoquinoline-4,3'-4h-quinoline]-1,2'-dione",24868772.0,538.283157696,5.572300000000007,70.08
-BRD-K42867966,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1)NC(=O)Cc1ccccc1,1.173422822,0.984428235,0.997680296,1.037035408,12445998,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1,HBYOCZCBZSNSMO-XJGOYTCSSA-N,"n-[(2r,3r)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-2-phenylacetamide",44483423.0,565.22465684,3.4086000000000016,116.25
-BRD-K98450096,COc1ccc(cc1)[Si](C)(C)[C@H]1[C@H](C)[C@]2(O[C@@H]1CC(=O)N(CCO)Cc1ccccc1)C(=O)N(Cc1cccc(c1)N1CCOC1=O)c1ccccc12,1.070418415,1.001067721,1.017852321,0.909460645,12534360,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N(CCO)Cc3ccccc3)O[C@]3(C(=O)N(Cc4cccc(N5CCOC5=O)c4)c4ccccc43)[C@H]2C)cc1,KYVGVWIXBGRQBH-ROOVVSHOSA-N,"n-benzyl-n-(2-hydroxyethyl)-2-[(2'r,3r,3's,4'r)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide",23748667.0,733.318327374,5.825800000000006,108.85
-SULFAMETHAZINE,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,0.99663,1.005656355,1.000967894,1.003999366,12597741,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,ASWVTGNCAZCNNR-UHFFFAOYSA-N,sulfamethazine,5327.0,278.083746688,1.4764399999999998,97.97
-BRD-K98532946,O[C@@H]1COC[C@H]2O[C@H](CC[C@@H]2N(C1)C(=O)c1cnccn1)CC(=O)NCc1ccc(cc1)Oc1ccccc1,0.903200028,1.014213066,0.990507844,1.050855823,12768361,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Oc2ccccc2)cc1,PYTZHGBIVUXMTM-CYUUXAIJSA-N,"2-[(3s,6as,8r,10as)-3-hydroxy-1-(pyrazine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-[(4-phenoxyphenyl)methyl]acetamide",53382769.0,532.232184744,2.7249,123.11
-BRD-K51182218,O[C@@H]1COC[C@@H]2O[C@H](CC[C@H]2N(C1)C(=O)Nc1ccc2c(c1)OCO2)CC(=O)N1CCN(CC1)c1ccccc1,1.060281848,0.986775722,1.021624366,1.107858424,12803635,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1)N1CCN(c2ccccc2)CC1,AKSBFUUFZOTOGB-VNAWGFGGSA-N,"(3s,6ar,8r,10ar)-n-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54659009.0,552.258399492,2.2954,113.04
-BRD-K57352175,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,1.114809567,0.911777058,0.989724861,1.103878007,13209239,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O1,CBWNKCGJFIPCLT-PNNMJJLTSA-N,"1-[(3r,9s,10s)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-naphthalen-1-ylurea",44617906.0,716.324370876,6.6000000000000085,137.51000000000002
-BRD-K67780580,OC[C@@H]1O[C@@H](C[C@@H]2[C@H]1Oc1ccc(cc12)NS(=O)(=O)c1ccc(cc1)F)CC(=O)NCCN1CCCCC1,1.106831035,0.998145441,0.96276556,1.063907426,13251991,O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCCN1CCCCC1,PHBUKTREHITDBU-WHTZKJIOSA-N,"2-[(1s,3s,4as,9ar)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-3-yl]-n-[2-(1-piperidinyl)ethyl]acetamide",54645922.0,547.215235028,2.6131,117.19999999999996
-BRD-K35961486,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NC(=O)C1CC1,0.973100058,0.962205592,1.019777061,0.986986972,13271594,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)C4CC4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1,BUHVLJUUDDUPBH-GOHWNWGWSA-N,"n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide",44487629.0,543.240306904,2.8132200000000003,116.25
-BRD-K84921650,Nc1ccc(cc1Cl)Cl,0.768357505,0.964799264,1.004717871,1.046523365,13343021,Nc1ccc(Cl)cc1Cl,KQCMTOWTPBNWDB-UHFFFAOYSA-N,"2,4-dichloroaniline",11123.0,160.97990452,2.575600000000001,26.02
-BRD-K20327050,COCC(=O)N1C[C@@H]2OCCN([C@H]2C1)c1ncccn1,1.025017498,0.963356529,0.983090308,1.000143257,13450844,COCC(=O)N1C[C@@H]2OCCN(c3ncccn3)[C@H]2C1,ZOQAMVJRHJQDKN-QWRGUYRKSA-N,"1-[(4as,7as)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone",125227939.0,278.137890436,-0.4609999999999987,67.78999999999999
-BRD-K01319471,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)C(=O)Nc1c(noc1C)C)NS(=O)(=O)C,0.947908145,0.999712631,1.035256085,1.003141733,13502963,Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NS(C)(=O)=O)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C,KQISUJMBHSFXQV-ZSDSOXJFSA-N,"3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea",44496794.0,537.2257194599999,1.97584,154.31
-BRD-K27590091,C[C@H]1CCCCO[C@@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)c1ccncc1,0.975723084,0.954174332,1.028202036,0.941853849,13692685,C[C@H]1CCCCO[C@@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O1,PRNQDRDIWPOXBY-KIAQLKRMSA-N,"n-[(3s,9r,10s)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide",44498153.0,608.3937707639999,5.641500000000007,104.23
-DEHYDROCHOLIC ACID,CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C,1.002475,1.115343451,0.9743777,1.068451904,13720081,CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C,OHXPGWPVLFPUSM-UHFFFAOYSA-N,"3,7,12-trioxocholan-24-oic acid",2975.0,402.240624188,4.073300000000003,88.50999999999999
-BRD-K87875370,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)CN1CCOCC1)/C=C/c1ccccc1,1.052560657,0.999389513,1.016483529,1.004579301,13882670,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)C(=O)CN1CCOCC1,BANHLTBDTXCVOB-QSEAXJEQSA-N,"n-[[(4r,5s)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethenyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-morpholin-4-ylacetamide",139032323.0,557.255956968,2.416200000000001,99.62
-BRD-K97543711,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)C)NC(=O)Cc1cn(c2ccccc12)C,1.077417155,0.984119182,1.059256006,0.966967217,13906538,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC1=O,OBWXFOAJUNDEMZ-ASHZAFPQSA-N,"n-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide",54613943.0,570.251205936,2.3999000000000006,121.18
-BRD-K74835229,CCCNC(=O)N1[C@H]2CN3C(=O)C=CC=C3[C@@H]1[C@@H]([C@H]2CO)C(=O)NCC(F)(F)F,0.998516897,1.110521167,0.977095862,0.978481751,14185032,CCCNC(=O)N1[C@@H]2c3cccc(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC(F)(F)F,YCXHAHZKXMJVEB-OBCWZRDOSA-N,"(1s,9r,10r,11r)-10-(hydroxymethyl)-6-oxo-12-n-propyl-11-n-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide",54661275.0,416.167139876,0.61,103.67000000000002
-BRD-K71185342,CC(C)(C)OC(=O)C[C@H](CC=C)C(=O)OCCNC(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,1.101388734,1.040272678,1.028692202,1.136363749,14538957,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NCCOC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C,FMEBQXGUKZXDCB-ZEQRLZLVSA-N,,,530.299201684,3.1734000000000018,122.24
-BRD-A91105535,CNC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1cccs1,0.964005901,1.000405878,1.008130965,1.041523301,14650499,CNC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1cccs1,AHMUYFJSTWQNIW-SECBINFHSA-N,n-methyl-n'-[[(2r)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide,7286404.0,331.066048024,-0.2366000000000001,95.58
-BRD-K54087547,COc1cc(nc(n1)N=CNO)OC,0.939148537,1.024454204,1.017356268,1.043162731,14899644,COc1cc(OC)nc(N=CNO)n1,KKGNCWDWHBQBTC-UHFFFAOYSA-N,"n'-(4,6-dimethoxypyrimidin-2-yl)-n-hydroxymethanimidamide",2801436.0,198.07529018,0.1323999999999999,88.86000000000001
-BRD-K64544620,CN1[C@@H]2CC[C@H](CC(=O)NCCN3CCCCC3)O[C@H]2COc2ccc(cc2C1=O)NS(=O)(=O)c1cccc(c1)F,1.385734567,0.938394562,1.013948622,1.016334128,15178105,CN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCN3CCCCC3)CC[C@H]21,TUUZOQPHVDGSNW-JBBQQGGESA-N,"2-[(2r,4ar,12ar)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-n-[2-(1-piperidinyl)ethyl]acetamide",54654140.0,588.2417841239999,2.9993000000000016,117.28
-BRD-K35920090,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@@H]1CO2,1.011706847,0.986999824,0.993352536,0.998953612,15313199,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@@H]1CO2,YRFYAQNXONEGRU-UMXIMWEHSA-N,"2-[(2s,4as,12as)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-n-(2,3-dihydro-1h-inden-2-yl)acetamide",54654859.0,507.236935776,2.3258,106.20000000000002
-BRD-K58228481,COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@H]([C@H](OC3=O)c3ccccc3)c3ccccc3)[C@@H]2c2ccc(cc2)OCCO)C(=O)N2CCCCCCC2)c2ccccc21,1.135097766,1.017797998,1.000739939,0.993517182,15436251,COCCOC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](C(=O)N1CCCCCCC1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(OCCO)cc1,DFMNCZKBMHKFLV-PPYKXXGHSA-N,"2-methoxyethyl (3r,4s,6r,7r,8s,8as)-8-(azocane-1-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate",6732584.0,787.3468801480001,6.298900000000009,135.15
-BRD-K84875202,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2)NS(=O)(=O)c1cn(cn1)C,0.845343074,1.051762753,1.013077946,0.948846746,15539717,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2,GCPGXRMRFYBLHC-HHJKRLRDSA-N,"n-[(2s,3r)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-1-methylimidazole-4-sulfonamide",44492976.0,585.2257194599998,2.3017000000000003,135.45999999999998
-BRD-K38045585,NCc1ccccc1CN1CCOCC1,0.964599015,0.954581856,0.992857661,1.061028706,15735513,NCc1ccccc1CN1CCOCC1,NMFAEZHWSZZJOA-UHFFFAOYSA-N,[2-(morpholin-4-ylmethyl)phenyl]methanamine,4962390.0,206.141913196,0.9775,38.49
-BRD-K92040578,COc1cc(cc(c1OC)OC)C(=O)OCCN1CCN(CCOC(=O)c2cc(c(c(c2)OC)OC)OC)CC1,0.892235699,1.006785942,0.97959664,1.051834427,15867068,COc1cc(C(=O)OCCN2CCN(CCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,CERXKOFDWRFKLC-UHFFFAOYSA-N,"2-[4-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate",50896884.0,562.252645416,2.369600000000001,114.46000000000002
-BRD-K35577371,NC(=O)c1cccc(n1)Br,1.112068243,0.96971032,1.002592707,1.008609391,15877155,NC(=O)c1cccc(Br)n1,HWRUOHMDYQEWOD-UHFFFAOYSA-N,6-bromopyridine-2-carboxamide,21961408.0,199.95852488,0.943,55.98
-BRD-K19142489,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1c(noc1C)C,1.020217613,0.984927512,0.964926257,0.998240726,16043380,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccncc1)OCCCC[C@H](C)O2,CEVMGUMFQMBFJS-WIZGYELTSA-N,"1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3s,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea",49850025.0,636.3635332559999,5.257940000000005,142.29000000000002
-BRD-K90592064,CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)C(=O)NC1CCCCC1)[C@H](C)CN([C@H](C)CO)C2=O,0.88921284,0.953416505,1.006442465,0.979536544,16078839,CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)C(=O)NC1CCCCC1)[C@H](C)CN([C@H](C)CO)C2=O,MOXJBOSJTSRSCY-PWHSHALESA-N,"3-cyclohexyl-1-[[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea",134829969.0,517.326419476,3.4107000000000016,123.24
-BRD-K40210962,CN(C)CCCNC(=O)C[C@@H]1O[C@@H](CO)[C@H](NS(=O)(=O)c2ccccc2)C=C1,0.8837195,1.003850131,1.010904821,1.079539721,16131842,CN(C)CCCNC(=O)C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1,ISYSKPLJKWXOBQ-NXHRZFHOSA-N,"2-[(2r,3r,6s)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-6-yl]-n-[3-(dimethylamino)propyl]acetamide",54639777.0,411.182792028,0.1074000000000032,107.97
-"3,4'-DIHYDROXYFLAVONE",O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12,1.36365,0.581909504,1.022728933,0.552730881,16228121,O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12,GPGOCTLAUAHUQO-UHFFFAOYSA-N,"3,4'-dihydroxyflavone",688715.0,254.0579088,2.871200000000001,70.67
-BRD-K87499521,COc1cc(cc(c1OC)OC)/C=C/C(=O)NCCCNC(=O)/C=C/c1cc(c(c(c1)OC)OC)OC,1.021456091,1.016940642,0.994180041,0.977706444,16648163,COc1cc(/C=C/C(=O)NCCCNC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,OLYLEXJTLXHNLX-UHFFFAOYSA-N,,,514.2315160479999,3.087300000000001,113.58000000000004
-BRD-K29891922,CC(C)NC(=O)N(C)C[C@@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NS(=O)(=O)c1c(noc1C)C,1.050674293,1.013498545,1.036458285,0.961110127,16659906,Cc1noc(C)c1S(=O)(=O)Nc1cccc2c1O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@@H](C)CO)C2=O,FLYRXVWLOCWMQC-QYWGDWMGSA-N,"1-[[(2r,3s)-10-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea",44499986.0,551.241369524,2.36214,154.31
-BRD-K96919778,OC(=O)c1csc2c1CCCCC2,1.259376451,1.001272397,1.01402246,1.003237116,16735884,O=C(O)c1csc2c1CCCCC2,LVAMTNXEXAHKJV-UHFFFAOYSA-N,"5,6,7,8-tetrahydro-4h-cyclohepta[b]thiophene-3-carboxylic acid",6623208.0,196.055800624,2.715200000000001,37.3
-TIMONACIC,O=C(O)C1CSCN1,0.90826,0.986234038,0.991458019,0.834287933,16788198,O=C(O)C1CSCN1,DZLNHFMRPBPULJ-UHFFFAOYSA-N,timonacic,9934.0,133.019749464,-0.2664999999999999,49.33
-BRD-K80295876,COCC#Cc1cnc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)O2)[C@@H](C)CO,1.057070134,1.000086875,1.030660968,0.997952082,16884229,COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)O2,UQZSZBSQRCHQML-SELNLUPBSA-N,"n-[[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylbenzenesulfonamide",54621939.0,501.1933567119999,1.6203000000000003,109.27
-BRD-K96258082,NCc1ccc2c(c1)C(=O)NC=C2,0.877236802,1.098802004,0.974319923,1.004860826,16887531,NCc1ccc2cc[nH]c(=O)c2c1,FBOWJHZNHMRKKV-UHFFFAOYSA-N,7-(aminomethyl)-2h-isoquinolin-1-one,6622703.0,174.07931294,0.9868,58.88
-BRD-K87483971,C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)C)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,1.452175249,1.003877311,1.035915914,0.964402385,16993350,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,DKMNMMOULXBMMY-GHVZQYPWSA-N,"1-[(3s,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea",44618197.0,748.3117555039998,6.774020000000009,137.51000000000002
-BRD-K12532266,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(c(c2)Cl)Cl)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,1.085501842,0.9335209,0.983915983,0.80436652,17030106,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,JUEHVKXRGUAEIX-ZCKQCUHLSA-N,"1-[(3s,9r,10r)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea",44619580.0,752.2719105599999,8.583700000000006,103.37
-BRD-K51509896,COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)Nc1ccccc1,1.124743845,0.996227441,1.080739988,1.033761621,17178899,COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,FIZSQJUFYUFNOD-FBTROWELSA-N,"1-[(3s,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea",44617737.0,696.3192854959999,5.455400000000005,146.74
-BRD-K30962405,CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N(C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1)O2)[C@H](C)CO,1.028251319,0.984449122,0.999889394,1.06612238,17420122,CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1)O2,HGWAOVZJNBZMAA-DFIYOIEZSA-N,"1-[(2r,3s)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea",44496792.0,546.2512059359999,2.6862000000000017,128.28
-BRD-K69297702,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)CCN1CCOCC1,1.14316686,1.004359586,1.014363965,1.076676647,17648318,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCN3CCOCC3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C,FIEIINSMCXJDMB-OUDXUNEISA-N,"n-[(2s,3s)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-morpholin-4-ylpropanamide",44490980.0,600.327147748,2.2651400000000006,149.71
-BRD-K90105975,COc1cccc(c1)-c1nc2cc(ccc2cc1CN(Cc1ccco1)C(=O)c1cc(cc(c1)OC)OC)SC,1.283909666,0.958177851,1.015856684,1.092956426,17774728,COc1cc(OC)cc(C(=O)N(Cc2ccco2)Cc2cc3ccc(SC)cc3nc2-c2cccc(OC)c2)c1,GXSPISWVQZWARF-UHFFFAOYSA-N,"n-(2-furylmethyl)-3,5-dimethoxy-n-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}benzamide",45223971.0,554.1875430599999,7.085100000000007,74.03
-BRD-K61621009,CC(C)(C)OC(=O)C[C@H](CC=C)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,1.273695154,1.031689561,0.965375559,0.972512838,18047883,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,MLBVZRDRDGIHKH-HZFRXHCASA-N,1-o-[(2s)-2-[[(2r)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1h-indol-3-yl)propyl] 4-o-tert-butyl (2s)-2-prop-2-enylbutanedioate,44201540.0,659.357050908,5.266000000000005,138.03
-BRD-A86670755,COC(OC)[C@H](Cc1ccccc1)N(CC#C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccccc1)[C@@H]([C@@H](O)Cc1ccccc1)c1ccc(cc1)OC,1.453342818,1.123285406,0.965823183,1.036055124,18278542,COc1ccc([C@H]([C@@H](O)Cc2ccccc2)N(CC#C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2ccccc2)[C@@H](Cc2ccccc2)C(OC)OC)cc1,ZUCYDXBLHPIYND-KRDKMEKMSA-N,,,817.4162505180002,9.193400000000004,60.39
-BRD-K94909016,O[C@@H]1COC[C@H]2O[C@@H](CC[C@@H]2N(C1)C(=O)c1ccncc1)CC(=O)NCc1ccc(cc1)-c1ccccc1,1.201146701,0.962706997,0.980684353,1.01715547,18326464,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1,LGPONOAYVPFFDU-LAJGZZDBSA-N,"2-[(3s,6as,8s,10as)-3-hydroxy-1-(pyridine-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-[(4-phenylphenyl)methyl]acetamide",54660610.0,515.242021156,3.204600000000001,100.99
-BRD-K47738867,CCOC(=O)C(=C)O,0.942165755,1.091851285,0.996076645,0.986037219,18397204,C=C(O)C(=O)OCC,PSYUBHDPOIZRST-UHFFFAOYSA-N,ethyl 2-hydroxyprop-2-enoate,11228779.0,116.047344116,0.6212,46.53
-BRD-A45118945,CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C,0.099481431,0.937397542,0.999380959,1.067417116,18422696,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O,RZPAKFUAFGMUPI-UKMHKRLNSA-N,,,687.419376392,1.9085000000000043,165.98
-BRD-K06992349,C[C@H]1CCCCO[C@@H](CN(C)C(=O)Nc2c(noc2C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)F,1.08801585,1.022576747,0.988777083,1.008970265,18509283,Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,WPRGDLITSLZKOA-XYSYJMIKSA-N,"3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3s,9r,10s)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea",54616552.0,682.349026064,6.033940000000007,158.49999999999997
-BRD-K40386036,NC1=CC(=O)N=C(N1)C(F)(F)F,0.964387395,1.005819242,1.008439674,1.009580747,18591890,Nc1cc(=O)nc(C(F)(F)F)[nH]1,RCAWEPKTQGJPBV-UHFFFAOYSA-N,6-amino-2-(trifluoromethyl)pyrimidin-4-ol,135408606.0,179.030646408,0.3708999999999999,71.77000000000001
-BRD-K66555134,C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)c1ccc(cc1)N1CCN(C)CC1,0.999050774,1.074733605,0.988203461,1.042039332,18762442,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc(N3CCN(C)CC3)cc2)OCc2cn(nn2)CCCC1=O,OIASBGFOQSUHIL-VRUMLPLGSA-N,"n-[[(8s,9r)-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-n-methyl-4-(4-methyl-1-piperazinyl)benzamide",44484515.0,541.337652856,1.3266000000000029,107.26999999999998
-BRD-K43799609,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1)NC(=O)Nc1c(noc1C)C,0.880752256,0.997531485,0.980939606,0.953883131,18865070,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1cccs1)O2,ILIYURMIYKSCIB-SAHWJRBASA-N,"1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea",44488669.0,605.1977904600001,3.4666400000000017,154.31
-BRD-K13050303,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O,1.009013503,0.960412725,1.004416938,0.925561348,18883575,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,DRTQHJPVMGBUCF-XVFCMESISA-N,uridine,6029.0,244.069536104,-2.8519000000000005,124.77999999999996
-OXYQUINOLINE HEMISULFATE,O=S(=O)(O)O.Oc1cccc2cccnc12,0.218745,0.396491636,0.989369182,0.215540185,19214834,O=S(=O)(O)O.Oc1cccc2cccnc12,MRUMAIRJPMUAPZ-UHFFFAOYSA-N,8-hydroxyquinolinium hydrogen sulfate,6451191.0,243.020143388,1.2876,107.72
-BRD-K25124431,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccccc1,1.031508837,0.955615343,1.012897031,0.944229305,19247753,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,NUFPJBMQCUUNGC-ZPRXKFAUSA-N,"1-[(3r,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea",44504322.0,680.3243708759999,5.755220000000007,137.51000000000002
-BRD-K26836145,C[C@H]1CCCCO[C@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCCCC1,0.833045236,0.872995999,0.953323381,0.954418316,19302992,C[C@H]1CCCCO[C@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O1,NILCQTKEVAIMRT-RRRPKEFSSA-N,"n-[(3s,9s,10s)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide",54616435.0,613.445471988,6.513000000000008,91.34
-BRD-K37626825,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc2c(c1)OCO2,1.213864574,0.889941166,0.988832145,1.023188298,19395399,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O1,WRYGCPSZOBAIIH-LFINAOHFSA-N,"1-(1,3-benzodioxol-5-yl)-3-[(3r,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea",44618606.0,728.3396845039999,7.005600000000008,121.83
-BRD-K22438270,C[C@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,1.039153373,0.939907228,0.986162989,1.0011834,19488865,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O,KRABOCAJHYGCGX-CEMVDLCSSA-N,"1-[[(3s,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea",44619131.0,713.340018852,7.308800000000009,132.47000000000003
-BRD-K84940252,C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O,0.918508013,0.963861228,0.984233865,1.027411312,19521153,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)C,UGXKLSUPAKEXSI-YKTARERQSA-N,"(2r)-4-[(4r,5s)-5-[(dimethylamino)methyl]-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol",54629598.0,410.1875430599999,0.7490999999999997,90.31
-BRD-A71001587,CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]54[C@]3(C)[C@@H](C[C@H]2C1(C)C)OC(=O)C)c1ccoc1,1.158098998,1.024461905,0.999068124,1.054409796,19582416,CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)[C@H](OC(C)=O)C[C@H]2C1(C)C,LCTHKUJMKQOYDY-QHGDUBAWSA-N,,,528.2723182399999,5.147300000000006,104.57
-BRD-K87078831,CO[C@H]1CN(C)C(=O)c2ccc(cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)CN(C)C)NC(=O)c1ccc(cc1)F,0.924430616,0.998563876,0.996087141,1.019258131,19636371,CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C,HHVMUOOABJCXCA-CEYNDMKZSA-N,"n-[(4r,7s,8r)-5-[2-(dimethylamino)acetyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-fluorobenzamide",54635757.0,528.274798504,2.9722000000000017,91.42
-BRD-K38449503,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)C(=O)Nc1ccc(cc1)OC)OCCCC[C@H](C)O2)[C@H](C)CO,1.049545568,1.136991961,0.986617901,1.024830647,19724908,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(OC)cc2)OCCCC[C@H](C)O3)cc1,QIVWHOOCVPWOEZ-HJBDBDOVSA-N,"1-[[(3s,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea",54617868.0,705.373763592,6.307200000000007,150.92999999999998
-BRD-K42523215,C[C@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCC(F)(F)F,1.041034311,0.960671922,1.019979523,0.950573702,19764969,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O,VJUSOOVXAHQYTN-OJNHJINQSA-N,"4,4,4-trifluoro-n-[(3s,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide",54616467.0,718.316504448,6.945800000000008,120.44000000000004
-BRD-K04749191,C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1cccc(c1)Oc1ccccn1,0.931567427,1.087431356,0.967552768,0.979487421,19834474,C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1,WYPGSQIBOYUSAK-CZSZKKDXSA-N,"1-[[(8r,9r)-6-[(2s)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea",44486960.0,551.285617284,3.1538000000000004,134.94
-BRD-K47452185,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(=O)O)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.939676949,1.099161467,1.075872735,1.011963719,19836773,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1,VJCYIDWGRQBJPY-HIRWGAFWSA-N,"4-[[[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid",44487087.0,628.2508695,5.399700000000005,131.44
-BRD-K98366950,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)F)NC(=O)c1ccc(cc1)-c1nccs1,0.988787549,1.151846984,1.010328881,1.00196034,19977010,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1,OUOUQNCHWBNMRZ-YHGPEZAFSA-N,"n-[(2s,3s)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-(1,3-thiazol-2-yl)benzamide",44496154.0,631.2264684080001,5.585500000000005,124.1
-BRD-K23598705,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)C)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.89951954,0.982476815,1.011016976,0.896382847,19993858,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)S(C)(=O)=O,CMHMYLCTORARHT-WCJKSRRJSA-N,"1-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea",44484806.0,572.1916403719999,3.4609000000000005,128.28
-BRD-K01826108,N[C@H]1CCCN(C1)c1ncccn1,0.974881011,0.969442813,1.002061408,0.952591171,20000988,N[C@H]1CCCN(c2ncccn2)C1,OPGDLXLANFEESO-QMMMGPOBSA-N,(3s)-1-pyrimidin-2-ylpiperidin-3-amine,28305812.0,178.121846448,0.4040999999999994,55.04
-MELIBIOSE,OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O,1.18145,1.00573193,0.990151446,0.973842187,20006014,OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O,DLRVVLDZNNYCBX-UHFFFAOYSA-N,"6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol",872.0,342.11621152399994,-5.397199999999993,189.53
-BRD-K50266655,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Nc1ccccc1,0.867537087,0.922871613,1.005307154,0.81875706,20058838,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccccc3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1,AMEWTOKWBIKYEC-UXVOWUFOSA-N,"n-(2-aminophenyl)-4-[[[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(phenylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide",44507325.0,664.3373185080001,5.446100000000004,149.26
-BRD-K43000271,CO[C@@H]1CN(C)C(=O)c2cc(ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)CN(C)C)NC(=O)c1ccc(cc1)F,1.17662504,0.998870819,1.003656878,1.036941873,20278847,CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C,JWVSYBUNCRQTID-OSWQYVSFSA-N,"n-[(4r,7s,8s)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide",54632446.0,528.274798504,2.9722000000000017,91.42
-BRD-K13468108,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(c(c2)Cl)Cl)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)NC1CCCCC1,0.932618099,0.931700208,0.992289316,0.962046855,20307564,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O1,DRQNCGZLFKRWDU-FXRKCPOXSA-N,"1-cyclohexyl-3-[(3r,9r,10r)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea",54615666.0,690.3314761239999,7.3751000000000095,103.37
-BRD-K91494528,COc1ccc(cc1)CN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)CCC(F)(F)F,1.043295188,0.997085976,0.967857032,0.958662551,20321719,COc1ccc(CN(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)CCC(F)(F)F)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,PBMALKHQNFBMQF-UMDYSXRGSA-N,"4,4,4-trifluoro-n-[(3r,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide",44504503.0,651.349520916,5.903700000000007,100.57
-BRD-K79064243,O[C@@H]1COC[C@H]2O[C@H](CC[C@@H]2N(C1)S(=O)(=O)c1ccccc1)CC(=O)NCc1ccc2c(c1)OCO2,1.005194414,1.016562904,0.994760807,1.012184201,20322642,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCc1ccc2c(c1)OCO2,KBUZLYCMRCBKLA-FPRSRYDQSA-N,"2-[(3s,6as,8r,10as)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-(1,3-benzodioxol-5-ylmethyl)acetamide",54659854.0,518.17228692,1.4197999999999995,123.63
-BRD-K18380584,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)c1ccncc1,0.983555588,0.97790404,1.029469256,0.913415781,20399025,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2,DNKUYHDHYPGMDW-OSOCVKALSA-N,"n-[(2r,3s)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide",44494885.0,546.247834808,3.4147000000000016,113.46
-BRD-K87617972,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)C(=O)C1CCCCC1)OCCCC[C@@H](C)O2)[C@@H](C)CO,0.923433769,0.99879608,0.995257906,0.965068356,20483579,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@@H](C)O3)cc1,BGLDXYVALRKHCQ-GMERYBDXSA-N,"n-[[(3r,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylcyclohexanecarboxamide",44617255.0,666.399250068,6.173400000000008,129.67
-BRD-K51994037,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NS(=O)(=O)c1ccc(cc1)Cl,0.775181315,1.011979476,0.976922529,0.984364638,20928256,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C1=O,MNZYSAQRTSNRPQ-DVIHYUSWSA-N,"4-chloro-n-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]benzenesulfonamide",44497452.0,663.2169846160001,6.285200000000007,108.41
-BRD-A79140696,OCCO[C@@H](CO)n1nnc2c(cccc12)[N+](=O)[O-],0.930143878,0.950412732,0.986384699,1.019128903,21020778,O=[N+]([O-])c1cccc2c1nnn2[C@H](CO)OCCO,BKAOAKGMRCOOOR-VIFPVBQESA-N,(2s)-2-(2-hydroxyethoxy)-2-(4-nitrobenzotriazol-1-yl)ethanol,7012823.0,268.08076948400003,-0.1607000000000003,123.54
-BRD-K65409239,COCC#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)c1cccnc1,1.053265268,1.001345008,1.001153178,1.031139657,21088669,COCC#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4cccnc4)CC(=O)N3[C@H]2CO)cc1,ZIMAPJFGDORBSC-URVUXULASA-N,"(6s,7s,8r)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-4-(pyridine-3-carbonyl)-1,4-diazabicyclo[4.2.0]octan-2-one",60188635.0,405.168856216,0.8907999999999996,82.97000000000001
-BRD-K05736231,COc1ccc(cc1)[Si](C)(C)[C@H]1[C@H](C)[C@]2(O[C@@H]1CCO)C(=O)N(CC=C)c1ccc(cc12)N1C(=O)c2cccc3cccc1c23,1.388743895,0.097455801,0.368820296,0.220985653,21200218,C=CCN1C(=O)[C@]2(O[C@H](CCO)[C@@H]([Si](C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(N3C(=O)c4cccc5cccc3c45)ccc21,YWACQKBVYVMDLP-CWRQFXLHSA-N,"(3r,3'r,4's,5'r)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one",23777780.0,618.254998846,6.271300000000008,79.31
-OXYBUTYNIN CHLORIDE,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl,0.94923,0.988904251,1.024136829,1.147519419,21344347,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl,SWIJYDAEGSIQPZ-UHFFFAOYSA-N,oxybutynin chloride,91505.0,393.207071564,3.764700000000004,49.77
-BRD-K97105262,OCC(CO)(CO)NC=C1C(=O)c2ccccc2C1=O,0.997347918,1.032125144,0.989796469,1.046781241,21399845,O=C1C(=CNC(CO)(CO)CO)C(=O)c2ccccc21,JSIRPBDJKKQPJQ-UHFFFAOYSA-N,,,277.09502258000003,-0.7452000000000008,106.86
-BRD-K15799473,COc1ccc(cc1)CN(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NS(=O)(=O)c1ccc(cc1)F,0.763918754,1.00373217,0.981429547,0.957002703,21437105,COc1ccc(CN(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,LNOBJJNUIUOEAB-MCYUDXQTSA-N,"4-fluoro-n-[(3s,9s,10r)-12-[(2r)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide",44619656.0,685.319700096,5.562600000000007,117.64
-BRD-K11280438,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,0.998119024,1.000911718,1.038508782,1.017668422,21561719,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,RCEHGFBCBASYQO-TVZXLZGTSA-N,"n-[[(4r,5s)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-pyridin-4-ylacetamide",54626608.0,527.245392284,2.9489000000000014,100.04
-BRD-K98110717,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1ccc2ccccc2c1,0.863554865,1.114915854,0.999558429,0.973221054,21705965,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1ccc2ccccc2c1,QVHCTLOUCAXGOY-ZYLNGJIFSA-N,"n-[[(8s,9s)-6-[(2s)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-n-methyl-2-naphthalenesulfonamide",44504938.0,529.2358902199999,2.2765000000000004,117.86
-ETOSALAMIDE,CCOCCOc1ccccc1C(N)=O,1.0428,0.923110597,1.017957493,0.898133253,21717599,CCOCCOc1ccccc1C(N)=O,XBNRCMFFZFCWMH-UHFFFAOYSA-N,etosalamide,208946.0,209.10519334,1.2008,61.55
-BRD-K08531052,OCc1ccccc1-n1cncn1,1.064742994,0.985026906,1.027647899,0.876282251,21851946,OCc1ccccc1-n1cncn1,WCTYAARJJYHAHF-UHFFFAOYSA-N,"(2-[1,2,4]triazol-1-yl-phenyl)methanol",40428574.0,175.074561908,0.7595999999999998,50.94
-BRD-K16206177,COC(=O)c1c(oc(c1C(=O)OC)C(=O)C)CC[C@@H](CO)NC(=O)N[C@@H](C)Cn1cc(nn1)C1(O)CCCC1,0.896921431,0.993884034,1.026292421,0.936590276,21884793,COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](C)Cn2cc(C3(O)CCCC3)nn2)oc(C(C)=O)c1C(=O)OC,BLAMFLVFUSIAEV-HOCLYGCPSA-N,"dimethyl 2-acetyl-5-[(3s)-4-hydroxy-3-[[(2s)-1-[4-(1-hydroxycyclopentyl)triazol-1-yl]propan-2-yl]carbamoylamino]butyl]furan-3,4-dicarboxylate",23892272.0,549.2434777,1.0899000000000003,195.11
-BRD-K99537844,CCCNC(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC[C@H]21)CC(=O)NCCCN1CCOCC1,0.939166526,0.944788755,1.004855483,1.001251868,21935215,CCCNC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)NCCCN3CCOCC3)CC[C@H]21,ZRBZCINSHPMATE-WCIQWLHISA-N,"(3r,6ar,8s,10ar)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-n-propyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54658379.0,456.294785,-0.056099999999996,112.60000000000002
-BRD-K39953439,COc1ccc(cc1)NC(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC[C@@H]21)CC(=O)NC1Cc2ccccc2C1,0.925857093,0.995465222,0.986285008,1.000529428,21936102,COc1ccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NC4Cc5ccccc5C4)CC[C@@H]32)cc1,JIGKNUVVEZYRKT-HMNRDNJPSA-N,"(3r,6as,8s,10as)-8-[2-(2,3-dihydro-1h-inden-2-ylamino)-2-oxoethyl]-3-hydroxy-n-(4-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54659556.0,509.25258584,2.5101,109.36
-BRD-K34741779,O[C@H]1COC[C@H]2O[C@@H](CC[C@@H]2N(C1)C(=O)c1ccccn1)CC(=O)NC1CCC1,0.925835459,1.007514819,1.037307128,0.964772436,22212435,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccn2)O1)NC1CCC1,PBSPTXLCKNYIOO-KCITZHQASA-N,"2-[(3r,6as,8s,10as)-3-hydroxy-1-[oxo(2-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-cyclobutylacetamide",54658741.0,403.210721028,0.8898999999999995,100.99
-BRD-A91663709,C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]22[C@H](/C=C/C/C=C\CNC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc3ccccc3)NC2=O)[C@@H]2O[C@]12C,0.853951662,1.003449023,0.968724091,1.038506105,22244339,C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NC/C=C\C/C=C/[C@@H]3[C@@H]2O[C@]12C,LQCQSIYBWXSJTC-RZBLLLJKSA-N,,,636.3311705080001,3.104300000000001,120.14
-BRD-K53227073,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)C)NC(=O)Nc1ccc(cc1)C(F)(F)F,1.002714322,1.091666418,1.007827766,1.038077943,22468546,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)S(C)(=O)=O,HZSXZCOBWRAVOF-DGGJZMOXSA-N,"1-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea",54613909.0,586.207290436,3.389800000000001,128.28
-BRD-K77548206,S=C=Nc1ccc(cc1)N=C=S,1.07963295,1.014895434,1.015673929,0.914845984,22604832,S=C=Nc1ccc(N=C=S)cc1,OMWQUXGVXQELIX-UHFFFAOYSA-N,bitoscanate,19958.0,191.981590128,3.1552000000000007,24.72
-BRD-K53420640,NNC(=O)CS(=O)(=O)c1ccc(cc1)Cl,0.865790663,0.997226333,1.00473289,0.996885579,22628989,NNC(=O)CS(=O)(=O)c1ccc(Cl)cc1,IDEJWOCLUKDJGI-UHFFFAOYSA-N,2-(4-chlorobenzene-1-sulfonyl)acetohydrazide,2819384.0,248.002240828,0.1036000000000001,89.25999999999999
-BRD-K03974477,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)C(=O)Nc1ccccc1)NS(=O)(=O)c1c(noc1C)C,0.946374753,1.015636193,1.024966113,1.08796134,22633317,Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1ccccc1)O2,PSBSZQAZJWNTEX-ATLLOTDBSA-N,"1-[[(2r,3s)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea",44486025.0,585.2257194599999,3.4762400000000024,154.31
-BRD-K08130208,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)Cc1ccc(c(c1)Cl)Cl)OCCCC[C@@H](C)O2)[C@H](C)CO,1.394912913,0.940646558,1.027966408,0.92107561,22649219,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc(Cl)c(Cl)c1)OCCCC[C@@H](C)O2,HKSFCOHXYYHSIL-WLCCTRHUSA-N,"1-[(3r,9r,10s)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea",44503128.0,650.300175996,6.450800000000008,103.37000000000002
-BRD-K64007189,OC[C@H]1[C@@H]2CN3C(=O)C=CC=C3[C@@H]2N([C@@H]1C(=O)NCC(F)(F)F)C(=O)C1CCC1,1.012591911,1.012911324,0.992836547,0.985722166,22672154,O=C(NCC(F)(F)F)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1C(=O)C1CCC1,ZAYNYOPKPHOUNS-RKLWJJNISA-N,"(2s,3s,3ar,9br)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-6-oxo-n-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2h-pyrrolo[2,3-a]indolizine-2-carboxamide",54664486.0,413.156240844,0.817099999999999,91.64
-BRD-K56276184,CC(=O)c1cc2ccccc2s1,1.074174292,1.075452456,0.985753563,0.954764854,22742022,CC(=O)c1cc2ccccc2s1,SGSGCQGCVKWRNM-UHFFFAOYSA-N,1-benzo(b)thien-2-ylethan-1-one,89805.0,176.029585876,3.103900000000001,17.07
-BRD-K17380358,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NC(=O)Nc1ccc(cc1)F,0.836852007,0.885000988,1.006757076,0.963276341,22934880,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,VLUBEHZZNKTZLC-RYTUXRKISA-N,"1-[(2r,3r)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-(4-fluorophenyl)urea",49843450.0,602.1862891160001,6.128600000000005,94.14
-BRD-K63852060,COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]13CCN(CC1)Cc1ccccc1OC)C(=O)Nc1ccc(cc1)F,1.060995705,0.452889548,1.012420891,0.756623379,22961458,COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(Cc2ccccc2OC)CC1,ZKNDZHRWPUBTSX-HHHXNRCGSA-N,,,558.26423382,5.439100000000005,90.06
-BRD-K20301545,COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NS(=O)(=O)c1ccc(cc1)F,1.119828105,1.178810747,0.969772983,1.039855679,22969437,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,BIWNHCYYAWPRMW-BCDQWZCSSA-N,"n-[[(2r,3s)-8-[(4-fluorophenyl)sulfonylamino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-n-methylbenzenesulfonamide",44487825.0,635.177135268,3.1759000000000013,142.54999999999998
-ASCORBIC ACID,O=C1OC(C(O)CO)C(O)=C1O,0.930475,0.987550012,1.00482913,0.826374857,22994455,O=C1OC(C(O)CO)C(O)=C1O,CIWBSHSKHKDKBQ-UHFFFAOYSA-N,"d-erythro-hex-2-enonic acid, gamma-lactone",54676860.0,176.032087976,-1.4073999999999995,107.22
-BRD-K75637825,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Nc1c(noc1C)C,1.032232773,1.051175858,1.046944368,0.984989337,22998973,Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@H](C)CN([C@H](C)CO)C2=O,KVYAACMVUJNJTK-CEFNRUSXSA-N,"1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]urea",44497186.0,611.3107694120001,5.954540000000006,120.17
-BRD-K85440939,C[C@H]1CCCCO[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)N(C)C,0.921753516,1.018707855,0.987226138,1.02005452,23092034,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C1=O,UBYZDEGPUXBRQE-CEMVDLCSSA-N,"1-[[(3s,9r,10s)-16-(dimethylamino)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea",44484587.0,604.3624706359999,5.865200000000007,94.58
-BRD-K52954429,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)S(=O)(=O)C)O2)[C@H](C)CO,0.949101517,1.071822626,1.017176453,0.972957846,23217384,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)O3)cc1,AEDFVLATHNACOE-SEPYTNNBSA-N,"1-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea",44491820.0,534.2148204279999,2.4507,137.51
-BRD-K70720230,COc1ccc(cc1)COC[C@@]12Oc3ccccc3[C@H]([C@H]2CO[Si](C)(C)C(C)(C)C)N2C(=O)c3ccccc3CSC2=N1,1.063526344,0.979922223,0.990941554,1.039519645,23239873,COc1ccc(COC[C@]23N=C4SCc5ccccc5C(=O)N4[C@H](c4ccccc4O2)[C@H]3CO[Si](C)(C)C(C)(C)C)cc1,LPHCEUXWESUEII-AKEBGHOSSA-N,,,616.2427199099999,7.438600000000008,69.59
-BRD-K51873829,COc1ccc(cc1)NC(=O)N(C)C[C@H]1Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)Nc1cccc2ccccc12,1.085144745,1.020557397,1.006070403,0.980617065,23281144,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,ACAWOFBHSXEWAI-JDNLVSNKSA-N,"1-[[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-8-(naphthalen-1-ylcarbamoylamino)-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea",44491159.0,625.290033968,5.876400000000007,132.47
-BRD-K86984214,CCOc1ccnc2c1C(=O)N(CC(=O)N)C(=O)N2C,0.860846464,0.984347747,1.010396437,0.872505144,23301212,CCOc1ccnc2c1c(=O)n(CC(N)=O)c(=O)n2C,OCZNXLFNUUQPSV-UHFFFAOYSA-N,"2-(5-ethoxy-1-methyl-2,4-dioxo-1,2-dihydropyrido[2,3-d]pyrimidin-3(4h)-yl)acetamide",18567383.0,278.101504928,-1.0207999999999988,109.21
-BRD-K37022822,CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)C)C(=O)NCCn1cc(nn1)C(=O)NO,1.061484779,0.967970242,1.014842968,1.030033686,23489188,Cc1ccc(S(=O)(=O)N[C@H](C(=O)NCCn2cc(C(=O)NO)nn2)C(C)C)cc1,DMRLEGKBYDMJNC-HNNXBMFYSA-N,n-hydroxy-1-[2-[[(2s)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]ethyl]triazole-4-carboxamide,135882985.0,424.1528888680001,-0.1751799999999986,155.30999999999997
-BRD-K46379534,C[C@@H]1CCCCO[C@H](CN(C)C(=O)CCC(F)(F)F)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)F,1.04584785,0.982260748,1.039601701,1.098781436,23511863,C[C@@H]1CCCCO[C@H](CN(C)C(=O)CCC(F)(F)F)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1,YQVLDEHZSISCBB-PZNASWHRSA-N,"4,4,4-trifluoro-n-[[(3r,9s,10r)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylbutanamide",54617583.0,689.275784596,5.222900000000006,125.48000000000002
-BRD-K71299009,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(cc2)C(=O)O)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCCCC1,1.002824463,1.02380859,1.04745197,0.935209754,23547275,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O,JGOLLZUPBKZSKT-FBTROWELSA-N,"4-[[[(3s,9r,10s)-16-(cyclohexanecarbonylamino)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid",44494092.0,651.388351036,5.831100000000006,128.64
-BRD-M79548984,CC(=O)[C@]12[C@H]3CCN2[C@@H]1C=CC3,0.932485122,0.981411182,0.99058198,0.987226595,23633025,CC(=O)[C@]12[C@@H]3CC=C[C@H]1N2CC3,GDDBREQWFQOARU-NFLHVTIKSA-N,,,163.099714036,0.9782,20.08
-BRD-K96094534,C[C@H]1CCCCO[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCCCC1,1.126514433,1.042859045,1.027321476,1.000454955,23681177,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1,RGDWZLATWUCGFS-ZIZQKJAQSA-N,"n-[(3s,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide",44619390.0,675.3859064239999,7.15170000000001,91.34
-BRD-K31561654,CC(=O)N1CCn2nncc2C[C@@]1(C)C1CC1,0.972218334,1.134380958,1.026642027,0.963713279,23771713,CC(=O)N1CCn2nncc2C[C@@]1(C)C1CC1,XAZLTRWYMFWOIK-LBPRGKRZSA-N,,,234.148061196,0.8513999999999995,51.02
-BRD-K00003148,COc1cc(c(cc1CNC[C@H](O)c1ccc(c2nc(ccc12)O)O)Cl)NC(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1,0.729611783,0.811850233,1.018625174,1.068653164,23773179,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2nc(O)ccc12,URWYQGVSPQJGGB-DHUJRADRSA-N,batefenterol,10372836.0,739.2772763639999,6.839900000000006,165.51
-BRD-K25298263,CCCNC(=O)N(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@@H](C)CO)C#Cc1ccccn1,1.001883738,1.018444907,0.988813367,1.047178705,23812221,CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccccn3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,XIVGJNBXLASZBR-NMMYMHLASA-N,"1-[[(4r,5r)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-2-ylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea",54620655.0,514.224991188,2.3014,112.07
-BRD-K33191032,C[C@H]1CCCCO[C@@H](CN(C)C(=O)Nc2c(noc2C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCC(F)(F)F,0.97425684,1.048107348,0.996166013,1.018264944,23846404,Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,ORRUWQHMVWYIGC-WFQVPWNOSA-N,"n-[(3s,9r,10s)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide",44484585.0,669.3349334720001,5.531840000000006,146.46999999999997
-BRD-K28699264,Clc1ccc(cc1)-c1onc2cc(ccc12)-c1ccccc1,1.559339053,0.834237326,1.026543477,1.017939944,23937221,Clc1ccc(-c2onc3cc(-c4ccccc4)ccc23)cc1,FNVOZCCQUYYPEZ-UHFFFAOYSA-N,"3-(4-chlorophenyl)-6-phenyl-2,1-benzoxazole",3457482.0,305.060741684,5.815200000000004,26.03
-BRD-K72456857,COC(=O)c1c(oc(c1C(=O)OC)C(=O)C)CC[C@@H](CO)NC(=O)N1CCC[C@H]1Cn1cc(nn1)-c1ccccn1,1.312312142,0.930324809,1.004747639,1.004838871,23989042,COC(=O)c1c(CC[C@@H](CO)NC(=O)N2CCC[C@H]2Cn2cc(-c3ccccn3)nn2)oc(C(C)=O)c1C(=O)OC,LKUKXRHNFNLICA-ROUUACIJSA-N,"dimethyl 2-acetyl-5-[(3s)-4-hydroxy-3-[[(2s)-2-[(4-pyridin-2-yltriazol-1-yl)methyl]pyrrolidine-1-carbonyl]amino]butyl]furan-3,4-dicarboxylate",23815255.0,568.228161984,1.8766,178.98000000000002
-BRD-K35829399,CO[C@@H](CN(C)S(=O)(=O)c1cccc(c1)Cl)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(c1)Cl,1.12348076,0.980188591,0.991255229,1.0745812,24027414,CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1,WFGAJOALFFTPKS-JLHGSKIFSA-N,"3-chloro-n-[(2r,3r)-4-[(3-chlorophenyl)sulfonyl-[(2s)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-n-methylbenzenesulfonamide",54649195.0,552.0922340400001,3.336700000000002,104.22
-BRD-K37148823,C[C@H]1CCCCO[C@H](CN(C)C(=O)C2CCCCC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Cc1ccccc1,1.046685997,0.971476512,1.01537387,1.052465005,24531119,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)C(=O)C1CCCCC1,ALCURMOXFAMXAN-SLCANDRHSA-N,"n-[[(3s,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[(2-phenylacetyl)amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylcyclohexanecarboxamide",44619772.0,635.393436416,5.702000000000007,108.41000000000004
-BRD-K97630236,COCCNC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(cc32)NC(=O)Nc2ccc(cc2)C(F)(F)F)[C@@H](CO)O1,0.925909193,0.955953828,0.988776575,1.043701509,24548103,COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1,JDHDHCLBKAEOSQ-GBPFJNKXSA-N,"2-[(1r,3s,4ar,9as)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-3-yl]-n-(2-methoxyethyl)acetamide",54646502.0,523.193020276,3.496500000000001,118.15
-BRD-K42693625,C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)F,1.096098435,1.054444612,1.108642974,1.017449699,24598275,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C1=O,KNXWHDLKFOUNMT-FMALNZMYSA-N,"1-[[(3s,9s,10s)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea",54617859.0,663.343212412,6.429100000000007,132.47000000000003
-TRILOSTANE,CC12CCC3C(CCC45OC4C(O)=C(C#N)CC35C)C1CCC2O,1.01705,1.102082112,1.009472096,1.313847829,24782238,CC12CCC3C(CCC45OC4C(O)=C(C#N)CC35C)C1CCC2O,KVJXBPDAXMEYOA-UHFFFAOYSA-N,"5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile",535161.0,329.199093724,3.466880000000002,76.78
-BRD-K32213414,C[C@H]1CCCCO[C@H](CN(C)Cc2ccc3c(c2)OCO3)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1c(noc1C)C,0.898720942,1.023181748,1.013309975,1.008821933,24887292,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc3c(c1)OCO3)OCCCC[C@H](C)O2,XRBIRTQBHKTKGW-PLIFDBFSSA-N,"1-[(3s,9s,10r)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea",44618407.0,679.358113528,5.591640000000006,147.86
-BRD-K62133645,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)F,0.957010258,0.986368596,1.032420003,0.939819583,25307183,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1,WZBCRCSCYAZZBY-NKGVDGTOSA-N,"1-[[(3r,9r,10s)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea",44616447.0,713.3588624759999,7.582300000000009,132.47000000000003
-BRD-K11458523,CO[C@H]1CN(C)C(=O)c2cc(ccc2OC[C@H](C)N(C[C@H]1C)C(=O)CN1CCOCC1)NC(=O)C1CC1,0.972653172,1.036671863,1.008660014,0.98291519,25344906,CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)CN2CCOCC2)C[C@H]1C,UGPRBZOFAYTTOL-IMWIBFENSA-N,"n-[(4s,7r,8r)-8-methoxy-4,7,10-trimethyl-5-(2-morpholin-4-ylacetyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide",54631733.0,516.294785,1.699900000000001,100.65
-BRD-K43017882,COc1ccc(cc1)S(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC[C@H]21)CC(=O)NCCCN(C)C,1.010181165,0.972584157,0.982689098,1.017752303,25360390,COc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCCCN(C)C)CC[C@H]32)cc1,PEPANWLUJNSXQL-YKWDRNOUSA-N,"2-[(3r,6ar,8s,10ar)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-[3-(dimethylamino)propyl]acetamide",54659215.0,499.23522152400005,0.4512000000000029,117.64
-BRD-K19549004,COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(cc32)NC(=O)c2cccnc2)[C@@H](CO)O1,1.13194946,1.012282665,0.99962648,0.993425601,25389332,COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1,FJJBSMMGLKBUIQ-ZTQIFVIOSA-N,"n-[(1r,3s,4as,9ar)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide",54646659.0,503.205635648,3.043400000000001,119.01
-BRD-K77461891,COc1ccc(cc1)S(=O)(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1ccc(cc1)OC)[C@H](C)CN([C@@H](C)CO)C2=O,1.031975593,1.002862296,1.029084074,0.999940378,25414434,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1,LPGYQMOCGVTLEG-PHVLTXCSSA-N,"n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide",44499377.0,647.1971217639999,3.045400000000002,151.77999999999997
-DEHYDRODEGUELIN,COc1cc2c(cc1OC)-c1c(oc3c4c(ccc3c1=O)OC(C)(C)C=C4)CO2,1.21095,0.782334728,1.033093693,0.763543873,25498093,COc1cc2c(cc1OC)-c1c(oc3c4c(ccc3c1=O)OC(C)(C)C=C4)CO2,NGQVFILFHVPLFE-UHFFFAOYSA-N,dehydrodeguelin,3083803.0,392.12598836,4.553800000000004,67.13000000000001
-BRD-K73731992,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cccs1,0.946246361,1.008036847,0.994708698,0.954725183,25514170,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1,MAFQTNOLKRXSIQ-IFVFNEAISA-N,"1-[[(3r,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea",44616903.0,740.2525263760001,6.527100000000008,137.51000000000002
-BRD-K50769019,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)NC(=O)c1ccncc1,0.995777457,0.992564374,0.991919085,0.993347538,25649001,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2,JQTAMOVETDCWGS-NKQBKRSGSA-N,"n-[(2s,3r)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide",44502537.0,589.2536484599999,3.375500000000001,142.56
-BRD-K33809398,N[C@@H](CSCC(=O)O)C(=O)O,1.001163982,0.960479579,0.99233924,1.074914087,25687828,N[C@@H](CSCC(=O)O)C(=O)O,GBFLZEXEOZUWRN-VKHMYHEASA-N,carbocysteine,193653.0,179.025228768,-0.7838999999999998,100.62000000000002
-BRD-K40176131,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)Cn1cnnn1,1.034148847,0.986537483,0.99641033,1.034984842,25756180,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cn3cnnn3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1,BLOHOGBWCWRKJX-GQIGUUNPSA-N,"n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide",44492335.0,561.211800712,-0.4138999999999972,177.67000000000002
-BRD-K96588079,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,1.062100631,0.995434717,0.973491148,0.887555189,25807765,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,LPOKCFFNFOPMKO-KCOOYEKVSA-N,"n-[[(4r,5s)-8-[(3s)-3-hydroxybut-1-ynyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylcyclohexanecarboxamide",54629031.0,506.2450579359999,2.226200000000001,107.38
-BRD-K23893992,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)CC1CCOCC1)C#Cc1ccccc1F,1.375395483,0.909370384,0.986505035,0.97806857,25901352,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)CC1CCOCC1,WFHCWVTWIFSLHF-XJGOYTCSSA-N,"(2r)-2-[(4r,5r)-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol",54620011.0,544.240721504,3.352500000000002,79.31
-BRD-K02630422,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,1.138526295,0.938090251,1.014103718,0.922328759,25948863,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,IESNRMNJNKVDFD-XLGIIRLISA-N,"(2r)-2-[(4r,5s)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol",54627955.0,506.2814434439999,3.211200000000002,79.31
-BRD-K57433270,COc1ccc(cc1)NC(=O)N(C)C[C@H]1Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)Cn1cnnn1,0.891170356,1.05133421,0.974279632,1.037294121,26000460,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Cn4cnnn4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,SXYMZNPIKBCNBY-QZTZHPFYSA-N,"n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide",54631216.0,566.2601308080001,1.7044,164.03999999999996
-BRD-K63219622,C[C@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cccs1,0.8448123,1.020598054,0.992191796,1.004466023,26054286,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccccc1,NLNOREAGNASAOL-SQRAXXTESA-N,"n-[(3s,9s,10r)-9-[[benzyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide",44493129.0,643.2749781599999,5.476400000000007,108.41
-BRD-K56483981,COc1cc(ccc1NN=C1C=Cc2c(c(c(cc2S(=O)(=O)O)S(=O)(=O)O)N)C1=O)-c1ccc(c(c1)OC)NN=C1C=Cc2c(c(c(cc2S(=O)(=O)O)S(=O)(=O)O)N)C1=O,4.124673763,0.843543294,0.82838938,1.02109568,26063515,COc1cc(-c2ccc(NN=C3C=Cc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4C3=O)c(OC)c2)ccc1NN=C1C=Cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2C1=O,BGULJNMSWJQIEK-UHFFFAOYSA-N,"4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfo-2-naphthalenylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid",6817703.0,904.044462816,2.8772,370.9
-BRD-K83211589,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1F)C#Cc1ccccc1,1.189386819,0.978253885,1.00710362,1.084527978,26074581,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2F)Oc2cc(C#Cc3ccccc3)ccc2S1(=O)=O,XBLPLPIFHCOZFP-OREGWCPLSA-N,"2-fluoro-n-[[(4s,5s)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylbenzenesulfonamide",54630294.0,586.1607569319999,3.3148000000000017,104.22
-meta-CRESYL ACETATE,CC(=O)Oc1cccc(C)c1,1.07341,0.979908272,1.011560008,1.066251664,26112965,CC(=O)Oc1cccc(C)c1,OTGAHJPFNKQGAE-UHFFFAOYSA-N,"acetic acid, 3-methylphenyl ester",67406.0,150.06807956,1.92032,26.3
-BRD-K98033952,CC1=NNC(=O)N=C1NC1CC1,0.957506941,1.00901777,1.023161306,1.038190197,26135879,Cc1n[nH]c(=O)nc1NC1CC1,HNJOUWDIEHTCEX-UHFFFAOYSA-N,"5-(cyclopropylamino)-6-methyl-1,2,4-triazin-3(2h)-one",20995190.0,166.08546094,0.0476199999999997,70.67
-BRD-K13032517,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1c(noc1C)C,0.891746766,1.019675615,1.02251933,0.952510793,26432388,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)NC1CCCCC1)OCCCC[C@@H](C)O2,JPRJRWFIFYBJLD-WLCCTRHUSA-N,"3-cyclohexyl-1-[[(3r,9r,10s)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea",44500871.0,670.405398068,5.705040000000006,158.5
-BRD-K06486611,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)Nc1c(noc1C)C,1.154327477,1.051074579,0.992908619,0.956565513,26613357,Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccc(C(F)(F)F)cc1)[C@@H](C)CN([C@@H](C)CO)C2=O,RQWZPZKMXFSKNS-DPOKWSEZSA-N,"1-(3,5-dimethyl-4-isoxazolyl)-3-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]urea",44495720.0,603.2668539120001,5.306340000000005,120.17
-BRD-K43389675,COc1cccc2c1C(=O)c1c(c3c(c(c1C2=O)O)C[C@](O)(C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C(=O)C)O,0.108358526,0.205249751,0.862551373,0.072717383,26690106,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,STQGQHZAVUOBTE-VGBVRHCVSA-N,daunorubicin,30323.0,527.1791461279998,1.0288999999999997,185.84
-BRD-K74016179,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)C1=CCCC1,1.241059494,0.992076238,1.017266404,0.807874955,26727303,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1,KARFHHZLAUZMIS-FGSXEWAUSA-N,"n-[[(4r,5r)-8-(cyclopenten-1-yl)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide",54630700.0,538.191976808,2.0767,122.04
-BRD-K07201887,COc1cccc(c1)NC(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO,0.964942332,1.007641309,1.023632391,0.897367083,26814597,COc1cccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCN(C)CC3)O[C@@H]2CO)c1,KHTMSPVEUSRPBY-IPMKNSEASA-N,"1-[(2s,3r,6r)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2h-pyran-3-yl]-3-(3-methoxyphenyl)urea",60182761.0,418.22162006,0.6653000000000013,103.37
-BRD-K01311880,C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)N(C)C,0.949963961,0.94469662,0.99787431,0.995946135,26990441,C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O1,QSYAMXVABCSWEP-FSDPBTBWSA-N,"1-[[(3s,9s,10s)-16-(dimethylamino)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea",54614643.0,622.3342052,5.730800000000007,94.58
-BRD-K01660763,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)F)NC(=O)c1cnccn1,0.977385806,1.173693868,0.992693427,1.021757778,27001432,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1,CPPFQQQOTXHNMM-GGUMNFRJSA-N,"n-[(2r,3r)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide",44496303.0,550.233996312,3.2520000000000016,136.99
-BRD-K57738100,COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,1.090580689,0.974449937,1.002883504,0.992632935,27079992,COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)C(C)=O)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,SQNKYKDODBLUKW-HHJKRLRDSA-N,"n-[[(4r,5s)-2-[(2s)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylacetamide",54624315.0,500.1981077439999,2.341900000000001,96.38
-BRD-A41897260,CC(C)[C@@H](O)C[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0.901976608,0.971869851,1.058718533,0.955467519,27192894,CC(C)[C@@H](O)C[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CMFVGKRQXTUGOX-OLPJOPMJSA-N,,,294.167853172,-1.4015999999999995,119.61
-BRD-K63400855,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc3c(c2)OCO3)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,1.164549885,0.954772025,1.002084613,1.09591311,27242501,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc3c(c2)OCO3)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O1,FKTABSPDLVGIRZ-DCPHSLNZSA-N,"1-[(3r,9r,10s)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-naphthalen-1-ylurea",44503135.0,710.36794994,7.140000000000009,121.83
-BRD-K51431759,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O,0.99952245,1.011662182,0.987286224,1.001414655,27283505,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,GZCGUPFRVQAUEE-SLPGGIOYSA-N,"(2r,3s,4r,5r)-2,3,4,5,6-pentahydroxyhexanal",107526.0,180.063388104,-3.3788,118.22
-BRD-K85306612,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)C)NC(=O)NC1CCCCC1,1.17576751,0.915301095,0.992720133,1.015464503,27400816,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O,QPEHTIHCXNPBRD-JKSBSHDWSA-N,"1-cyclohexyl-3-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]urea",44486454.0,510.251205936,2.252299999999999,128.28
-BRD-K63158050,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1)NC(=O)Nc1cccc2ccccc12,0.909195473,0.999063937,1.023987617,0.93838383,27446469,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2CC1=O,RYCOIRWHMRIDJY-DKGMKSHISA-N,"1-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea",44497822.0,636.2076268720001,5.015000000000004,128.28
-BRD-K33373251,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NS(=O)(=O)c1ccc(cc1)Cl,0.846319819,0.986824316,0.993021003,1.034966362,27976879,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC1=O,AOOWTWOAVFKVAZ-TWUWCHPWSA-N,"1-[[(2s,3s)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea",44619860.0,682.1839681480001,5.4725000000000055,128.28
-BRD-K66823946,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)C1CC1,0.929038768,0.993827602,0.997412166,1.036839036,27978600,Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C,LKJDRHKGWARNGG-DFFLPILJSA-N,"n-[(2r,3s)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide",44490754.0,513.25873384,3.0239400000000005,137.24
-BRD-K26756572,CO[C@H]1CN(C)C(=O)c2ccc(cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)Cc1ccccn1)NC(=O)C1CC1,0.976883498,1.011965887,1.008152417,1.045631944,27983759,CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C,SLKHAHRDIVMNHL-CEYNDMKZSA-N,"n-[(4r,7s,8r)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridin-2-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide",54636641.0,508.268570252,3.0054000000000007,101.07
-BRD-K17683152,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)Nc1c(noc1C)C,1.046859002,1.064573447,1.004144326,1.058612008,28039941,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2,BOEYMOALPKAGFB-DMPWYTOCSA-N,"1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]urea",44487843.0,589.2318674600001,2.20974,172.13
-BRD-K13204965,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,1.199944421,1.092335591,1.020282888,1.051657939,28064804,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O1,HLXFKLZFUORLAI-UTYYDOLNSA-N,"1-[(3r,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-naphthalen-1-ylurea",44504701.0,667.3733696679999,6.806300000000008,116.26000000000002
-BRD-K92462684,COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)NC(C)C,1.001316108,1.002645563,0.963334145,0.988425778,28064821,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,JGIBJYQNCNXNQF-XHNVNVPESA-N,"1-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea",44487151.0,562.246120556,2.765900000000001,137.51
-BRD-K61185935,CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NS(=O)(=O)C,1.121638401,1.021152614,1.005405587,0.951210752,28528683,CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N([C@H](C)CO)C[C@H]1C,OKYBMKQOBLPJHH-QTDDQOEGSA-N,"1-[[(3r,9s,10r)-12-[(2r)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea",44492104.0,570.308720812,2.9034000000000013,137.51
-BRD-A41654100,OC[C@H]1O[C@@H](Oc2cccc(c2CCCc2ccc(cc2)O)O)[C@@H](O)[C@@H](O)[C@@H]1O,0.966541292,1.002192186,0.99633136,1.019495348,28556239,OC[C@H]1O[C@@H](Oc2cccc(O)c2CCCc2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O,ZUCOESJHFDCHNB-CRSSMBPESA-N,,,406.16276779199984,0.4517999999999996,139.84
-BRD-K03217972,OC[C@H]1O[C@H](CC(=O)NCc2ccncn2)C=C[C@H]1NS(=O)(=O)c1ccccc1,0.93912295,1.021954707,1.032987853,1.002802143,28694312,O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccncn1,KCFSZEIQZPXMEW-CGTJXYLNSA-N,"2-[(2s,3r,6r)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-6-yl]-n-(pyrimidin-4-ylmethyl)acetamide",54643137.0,418.131090804,0.1459000000000006,130.51
-BRD-K06806702,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)Cc1ccc(cc1)F)C#CC(C)(C)O,1.088955143,0.995749385,0.969931243,0.967734153,28800415,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)Cc1ccc(F)cc1,DFIFSWMEHHNDQD-RNHFSVANSA-N,"4-[(4r,5r)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-8-yl]-2-methyl-3-butyn-2-ol",54618299.0,518.22507144,2.8487000000000022,90.31
-BRD-K39035636,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)S(=O)(=O)C)C#Cc1ccccc1,1.337530467,1.000481528,1.048203647,0.960861747,28821141,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)S(C)(=O)=O,QNGNYQJTHDRELB-MSYCTHLASA-N,"n-[[(4r,5r)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylmethanesulfonamide",54625656.0,506.15452868,1.7464000000000004,104.22
-BRD-K11672886,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)NC1CCCC1)-c1cccnc1,0.986368269,1.025751329,1.02085742,0.910229938,28857479,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)NC1CCCC1,AOAVRGNJVMAOBU-IECBHUPTSA-N,"3-cyclopentyl-1-[[(4r,5r)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea",54619054.0,516.240641252,3.1012000000000013,112.07
-BRD-K30738873,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1)NC(=O)CCN1CCOCC1,0.942608131,1.070935467,1.024101902,0.912710324,28990865,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)CCN3CCOCC3)cc2CC1=O,VGGDTLLTAGJVNH-SXDGJLEOSA-N,"n-[(2s,3s)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide",44619465.0,587.368284288,2.4705000000000013,123.68
-BRD-K89294214,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)Nc1c(noc1C)C,1.132117218,1.00785337,0.992712956,0.985696958,29010162,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)O2,LXSDQSBECRGXGK-XOWTYJCDSA-N,"1-[[(2s,3s)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea",44492748.0,632.2570175000001,5.338240000000004,149.26999999999998
-BRD-K52206244,COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1Oc2ccc(cc2CC(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)C1CC1,1.102138167,1.08662057,1.042593511,1.002812061,29092313,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)C4CC4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,BDPFBDCJWHBDNE-LZJCXSABSA-N,"n-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide",44504226.0,559.2352215239999,2.5134000000000007,125.48
-BRD-K78880836,COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1,0.771891086,1.022671442,0.986622567,1.087052202,29117247,COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1,VRGVSGBQMQXRTJ-LJCCNALRSA-N,"(3s,6ar,8s,10ar)-n-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54658285.0,465.211114952,0.7092000000000013,127.82
-BRD-K92143264,C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)F,1.043690388,0.973102136,0.97027442,0.985798061,29208667,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccccc1,YMBJCSHUNHBBJI-FYZNHFMZSA-N,"1-[(3s,9r,10r)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea",49843044.0,684.299299,5.585900000000007,137.51000000000002
-BRD-K13402684,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)C1CC1,1.05095083,0.949451762,1.038946288,1.154157359,29402771,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2,WXJCYEGRNWVSCE-RWYJCYHVSA-N,"n-[(2s,3s)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide",44491442.0,523.268235904,3.0448000000000013,100.57
-BRD-A65475036,Nc1nnc(s1)SC[C@@H](O)CO,0.884648902,1.032602415,0.973183807,1.004377636,29514493,Nc1nnc(SC[C@@H](O)CO)s1,KJZFTWBCNSFDNN-VKHMYHEASA-N,"(2s)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol",7107532.0,207.013618528,-0.4344,92.26
-BRD-K34102596,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)c1cccnc1)C#CC1(O)CCCC1,1.02603565,1.019329186,1.014236744,0.932949974,29556051,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2cccnc2)Oc2cc(C#CC3(O)CCCC3)ccc2S1(=O)=O,WKIFXSCDZKRENS-BKSPAHHJSA-N,"n-[[(4s,5r)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n-methyl-3-pyridinecarboxamide",54618813.0,541.22465684,2.279,120.27
-BRD-K14407073,O[C@H]1COC[C@@H]2O[C@@H](CC[C@H]2N(C1)C(=O)Nc1ccc2c(c1)OCO2)CC(=O)N1CCN(CC1)c1ccccc1,0.884663176,1.020457304,0.972213671,0.990351749,29717402,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1)N1CCN(c2ccccc2)CC1,AKSBFUUFZOTOGB-MZLPPYGWSA-N,"(3r,6ar,8s,10ar)-n-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54659013.0,552.258399492,2.2954,113.04
-BRD-K74945175,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)C,0.972639437,1.04410702,1.017828302,1.007137888,29756611,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1,YMGQSHGKXIETNW-FPZRTEDSSA-N,"n-[[(3r,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylbenzenesulfonamide",44490281.0,625.2491573359999,3.174300000000001,142.55
-BRD-K68839989,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NS(=O)(=O)c1ccc(cc1)C,1.46217311,0.942232211,1.035312971,1.040909178,29916061,Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,XGDTWHOZBUQZTH-TYPXCFOJSA-N,"n-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-methylbenzenesulfonamide",44499879.0,619.232776912,5.166720000000005,99.17999999999998
-BRD-K53792571,N[C@H](CSCC[B](O)O)C(=O)O,0.97742602,0.947825972,1.036011929,0.935997042,30201965,N[C@H](CSCCB(O)O)C(=O)O,OTJHLDXXJHAZTN-SCSAIBSYSA-N,(2s)-2-amino-3-(2-boronoethylthio)propanoic acid,16760312.0,193.058009264,-1.3957,103.78000000000002
-ERYTHROMYCIN ESTOLATE,CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O,0.25229,1.094515455,1.025604221,0.734247161,30205493,CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O,AWMFUEJKWXESNL-UHFFFAOYSA-N,erythromycin propionate dodecylsulfate (salt),429694.0,1055.6426362640002,6.47320000000001,263.58
-BRD-K15365679,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@H](CN(C)C(=O)C1CCCCC1)OCCCC[C@@H](C)O2)[C@H](C)CO,1.114028283,0.996249783,1.041522637,0.935759537,30262120,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@@H](C)O3)cc1,DJULCLVIIDJHNU-WYOWBBOASA-N,"n-[[(3r,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylcyclohexanecarboxamide",54616340.0,687.3553366560001,5.330200000000007,134.70999999999998
-BRD-K06847993,COc1ccc(cc1)S(=O)(=O)Nc1cccc2c1O[C@H](CN(C)CC1CC1)[C@H](C)CN([C@@H](C)CO)C2=O,0.976203773,1.014111933,1.014410849,0.950123903,30387646,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)CC2CC2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1,PPYWVCVFIVORDV-HHJKRLRDSA-N,"n-[(2s,3r)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide",44485627.0,531.240306904,3.0579000000000014,108.41
-BRD-K36209664,OC[C@@H]1O[C@@H](C[C@H]2[C@@H]1Oc1ccc(cc12)NC(=O)c1ccc2c(c1)OCO2)CC(=O)NCC(F)(F)F,0.923939945,1.000086304,0.983592002,0.97253654,30437717,O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NCC(F)(F)F,IXBLMXNUAYKSQM-NEDPJEHSSA-N,"n-[(1s,3s,4ar,9as)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide",54646211.0,508.145735736,2.730600000000001,115.35
-BRD-K32243588,COCC(=O)N(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@@H](C)CO)C#Cc1ccccc1,1.144184491,0.979554218,0.978915677,0.935900571,30459947,COCC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,QYWLPXAUJWIZSG-NMMYMHLASA-N,"n-[[(4r,5r)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-n-methylacetamide",54623827.0,500.198107744,1.9598000000000004,96.38
-BRD-A35190991,N[C@@H](c1ccncc1)c1ccc(cc1)OCc1ccccc1,0.994260734,0.93697113,0.997389271,1.000988202,30476693,N[C@@H](c1ccncc1)c1ccc(OCc2ccccc2)cc1,KQHSVUCAUIYKQD-LJQANCHMSA-N,(r)-(4-phenylmethoxyphenyl)-pyridin-4-ylmethanamine,51491313.0,290.141913196,3.708700000000003,48.14
-BRD-K86733262,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)OCCCC[C@H](C)O2)[C@H](C)CO,1.270715743,1.050722232,1.020023165,1.009565379,30507224,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@H](C)O3)cc1,PHYSLWCQFUHNLM-VAQOQGKESA-N,"1-[(3s,9s,10s)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea",54616925.0,696.319285496,5.455400000000006,146.73999999999998
-BRD-A42789410,CCOC(=O)N1CCN(CC1)[C@H](c1ccc(cc1)OC)c1cc(sc1NC(=O)c1ccccc1)CC,1.376275071,0.99861642,0.949406636,1.03228459,30714721,CCOC(=O)N1CCN([C@H](c2ccc(OC)cc2)c2cc(CC)sc2NC(=O)c2ccccc2)CC1,WOPWHIHRRIDVHT-RUZDIDTESA-N,ethyl 4-[(r)-(2-benzamido-5-ethylthiophen-3-yl)-(4-methoxyphenyl)methyl]piperazine-1-carboxylate,1179638.0,507.2191775360001,5.434900000000005,71.11000000000001
-BRD-K80612552,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)C(=O)Nc1ccc(cc1)F)OCCCC[C@H](C)O2)[C@@H](C)CO,0.995987541,1.01276142,1.022256017,1.04879356,31158331,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@H](C)O3)cc1,NLANJPUWNARIQK-GAQVVXLESA-N,"3-(4-fluorophenyl)-1-[[(3s,9r,10s)-12-[(2s)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea",44619004.0,693.353777096,6.437700000000007,141.7
-BRD-K77778883,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NS(=O)(=O)c1ccc(cc1)Cl,1.104048765,1.035754347,1.004084845,1.024274946,31176804,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C1=O,SSXRUGOYQUCVMG-IXFSTUDKSA-N,"n-[[(2r,3s)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide",44495844.0,625.143168044,2.4151000000000007,151.14
-BRD-K11874023,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)CC1CC1)NS(=O)(=O)c1cn(cn1)C,0.939530219,1.058472664,0.984087498,1.050830845,31228338,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H]1CN(C)CC1CC1,KTPUHGRRTQXBGV-HYFFOGBASA-N,"n-[(2s,3r)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-1-methyl-4-imidazolesulfonamide",44491757.0,505.23589022,1.7827999999999995,117.0
-BRD-K28179113,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)Cl)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc2c(c1)OCO2,0.923267473,1.095494482,0.969691669,1.032252685,31280083,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O1,ADDYGPAEOKVMMA-RTAOHTNFSA-N,"1-(1,3-benzodioxol-5-yl)-3-[(3r,9r,10s)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea",54616869.0,744.2595777,5.828900000000006,155.97
-BRD-K12931872,Cc1ccc2c(c(n(c2c1)C)C)CCN,1.047969445,0.827278084,1.001624148,0.988260192,31375191,Cc1ccc2c(CCN)c(C)n(C)c2c1,MBFNFXHZJGOOJO-UHFFFAOYSA-N,"2-(1,2,6-trimethyl-1h-indol-3-yl)ethanamine",17593880.0,202.146998576,2.2963399999999994,30.95
-BRD-K45781588,CN1C(=O)NC(=O)C(=C1N)NC(=O)c1cccs1,1.00624965,0.947146348,0.996855893,0.993698116,31494979,Cn1c(N)c(NC(=O)c2cccs2)c(=O)[nH]c1=O,ZYGJTXFPJCHMBU-UHFFFAOYSA-N,"n-(6-amino-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)thiophene-2-carboxamide",42281640.0,266.04736118,-0.030400000000001,109.98
-BRD-K00120707,COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)CCN1CCOCC1,0.942132384,1.017122611,0.990565576,0.984889975,31495607,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)CCN4CCOCC4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1,HBBHSZSSSKXNEM-RLPNJSHFSA-N,"n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-morpholin-4-ylpropanamide",44503462.0,632.287985368,1.8257000000000017,137.95
-BRD-K86611807,COc1ccc(cc1)[Si](C)(C)[C@@H]1[C@@H](C)[C@]2(O[C@H]1CCOC(=O)NCCCCCC(=O)NO)C(=O)N(CC=C)c1ccc(cc12)I,1.003594198,0.978646253,0.984099586,0.988259396,31527727,C=CCN1C(=O)[C@]2(O[C@@H](CCOC(=O)NCCCCCC(=O)NO)[C@H]([Si](C)(C)c3ccc(OC)cc3)[C@H]2C)c2cc(I)ccc21,DREGHUOIGZZEJN-QRWFZSPASA-N,,,749.199325278,5.230500000000004,126.43000000000002
-BRD-K41256421,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)Cc1cccnc1)C#CCN(C)C,0.975686424,1.018739508,0.973434834,0.983930897,31670254,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)Cc1cccnc1,LJJVQELMUGCNAU-STWLZBDKSA-N,"(2s)-2-[(4s,5s)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol",54626755.0,500.24572663200007,1.8953,86.21
-BRD-K97082144,COc1ccc(cc1)CN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)c1ccccc1,0.908050207,0.996063631,1.001765524,0.967189705,31737411,COc1ccc(CN(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,RRRJJHOCKYLCQN-GTZOPPDQSA-N,"n-[(3r,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide",54617079.0,631.362136288,5.875000000000007,100.57
-BRD-K39862583,COc1oc(c(c1S(=O)(=O)c1ccccc1Cl)-c1ccc(cc1)Cl)C(=O)NC1CCCCC1,1.22214461,0.986130287,0.984321792,0.95996771,31743841,COc1oc(C(=O)NC2CCCCC2)c(-c2ccc(Cl)cc2)c1S(=O)(=O)c1ccccc1Cl,LDXGFVTZSLFSPB-UHFFFAOYSA-N,,,507.067399196,6.157300000000005,85.61
-BRD-K81210500,COC(=O)[C@H](Cc1ccc(cc1)-n1cc(nn1)C(=O)NO)N[C@H](/C=C/C1CC1)[C@@H](O)Cc1ccccc1,0.983442623,1.051239152,1.044794882,0.909182782,31744244,COC(=O)[C@H](Cc1ccc(-n2cc(C(=O)NO)nn2)cc1)N[C@H](/C=C/C1CC1)[C@@H](O)Cc1ccccc1,DUQJFDRLYDHLCO-CUYJMHBOSA-N,,,505.232519092,1.9984,138.60000000000002
-BRD-K83806684,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(c(c2)Cl)Cl)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1c(noc1C)C,0.85460666,0.985877775,1.012375577,1.040865754,31862648,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc(Cl)c(Cl)c1)OCCCC[C@H](C)O2,WPLKSFDFDQWVHJ-QZXSGBKVSA-N,"1-[(3s,9r,10r)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea",49842948.0,703.2903395839999,7.169740000000008,129.4
-BRD-K32859918,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)C)NS(=O)(=O)c1c(noc1C)C,1.021390107,0.973649724,1.045510757,0.960166427,32031197,Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)O2,BITWLYTWDMJJLF-LRAJWGHMSA-N,"n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide",44503915.0,558.181806048,1.1326400000000012,159.34999999999997
-BRD-K73431244,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(cc2)C(=O)O)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.962457023,1.079163806,1.002690887,0.932548669,32201234,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1,MCLYKCAHKFGNAQ-FXKJGQKXSA-N,"4-[[[(3r,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid",44497356.0,728.3396845039999,6.975100000000008,140.67000000000002
-BRD-K24593301,COc1cc(ccc1Nc1ncc(c(n1)-c1c[nH]c2ccccc12)Cl)N1CCC(N)CC1,0.164629391,0.06890601,0.060730907,0.054093551,32270890,COc1cc(N2CCC(N)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1,GCYIGMXOIWJGBU-UHFFFAOYSA-N,azd3463,56599293.0,448.1778371000001,4.958000000000003,92.09
-BRD-K42406365,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.87692599,0.839587902,0.93705461,0.967511491,32311045,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,ZLHPNGSLWBKNOB-GGJMMHKRSA-N,"1-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea",44485273.0,648.2229404999999,5.1986200000000045,128.28
-BRD-A64084359,C[C@@H](NS(=O)(=O)C1CN(C1)C(=O)OCc1ccccc1)C(=O)N,0.87072227,0.996376445,1.003802601,1.058790735,32407192,C[C@@H](NS(=O)(=O)C1CN(C(=O)OCc2ccccc2)C1)C(N)=O,FDMDJODNLIPBDD-SNVBAGLBSA-N,benzyl 3-[[(2r)-1-amino-1-oxopropan-2-yl]sulfamoyl]azetidine-1-carboxylate,95326772.0,341.104541708,-0.1993999999999997,118.8
-BRD-K65392756,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccncc1)NS(=O)(=O)c1ccc(cc1)F,1.063183795,0.98705624,0.985178015,0.974395642,32463061,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)Cc1ccncc1,KBGZPWAPJDTCOK-CJYOKPGZSA-N,"4-fluoro-n-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide",44501674.0,570.23121944,3.302500000000001,112.07
-BRD-K90720011,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2,0.919111917,0.978022367,0.982910009,1.014342308,32491070,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2,DWMMWNDNBKCTFC-KHCICDEESA-N,"n-[[(8r,9s)-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-n-methyl-3,4-dihydro-2h-1,5-benzodioxepine-7-sulfonamide",44495955.0,551.2413695239999,1.2846000000000004,136.32
-BRD-K22420960,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)Cc1ccccn1)C#CC1CCCCC1,1.245259176,1.008979188,0.998110706,1.014146352,32571085,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Cc2ccccn2)Oc2ncc(C#CC3CCCCC3)cc2C1=O,UXOYYOHZEHALJU-XXAUWVGASA-N,"n-[[(2r,3s)-8-(2-cyclohexylethynyl)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-2-(2-pyridinyl)acetamide",54619119.0,518.289305696,3.329600000000001,95.86
-BRD-K82494299,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1)NC(=O)Cn1cnnn1,0.997178996,1.035490507,1.040940011,1.010741218,32749218,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1,DGXAQCGOKSYNOF-KHCICDEESA-N,"n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(phenylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide",44486897.0,550.2652161880002,1.6246999999999991,154.81
-BRD-K74048592,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN([C@H](C)CO2)C(=O)CN1CCOCC1,0.951718825,1.001172407,0.997524333,1.013480025,33075542,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)CN1CCOCC1)[C@H](C)CO2,AXPJZPZRHADCBA-DNVFCKCGSA-N,"2-methoxy-n-[(4r,7r,8s)-8-methoxy-4,7,10-trimethyl-5-(2-morpholin-4-ylacetyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide",54636055.0,520.28969962,0.9363000000000036,109.88
-BRD-K69749540,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2c(noc2C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Cc1ccccc1,0.912975783,1.014864352,0.988910864,1.004043502,33094563,Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,MUMMUGGPDFBDAE-BSFYYBBGSA-N,"n-[(3r,9r,10s)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide",44504055.0,663.3631989080001,5.432040000000005,146.46999999999997
-BRD-K16786909,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)Nc1cccc(c1)F)C#CCN(C)C,0.867203391,1.033529611,1.017506765,0.998359173,33254952,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc(F)c2)Oc2ncc(C#CCN(C)C)cc2C1=O,SBAPUWDMESMVAK-GLDPYIMESA-N,"1-[[(2r,3s)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-fluorophenyl)-1-methylurea",54626505.0,511.259482788,2.5178000000000003,98.24
-BRD-K50724351,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)Nc1cccc2ccccc12,1.220171114,0.972071053,1.017603914,1.197066496,33467279,COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,FSQLDCBWMYCBPN-BVXAZASISA-N,"1-[[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-10-(naphthalen-1-ylcarbamoylamino)-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea",44499632.0,625.290033968,5.876400000000007,132.47
-BRD-K30098727,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(cc2)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)c1ccccc1,0.955351228,1.0163434,1.019012085,0.099491341,33480498,Cc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,QNAUZIDOZJRNTL-MRHQGJBWSA-N,"n-[(3r,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide",44504311.0,665.3134718439999,5.363520000000007,125.48000000000002
-BRD-K31415071,O[C@H]1COC[C@H]2O[C@H](CC[C@@H]2N(C1)C(=O)c1ccccc1)CC(=O)NCCCN1CCOCC1,0.948237042,0.920651809,0.989317426,0.974080117,33496085,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccc2)O1)NCCCN1CCOCC1,AMMWEOQELITDAS-BXXSPATCSA-N,"2-[(3r,6as,8r,10as)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-[3-(4-morpholinyl)propyl]acetamide",54657575.0,475.268235904,0.6647000000000025,100.57
-BRD-K15743505,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1Oc2c(cccc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)c1cnccn1,1.069007698,1.034856108,0.983830424,0.972498998,33679490,COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)c4cnccn4)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,YYKVEMQVZHUPPE-RRQZXNHTSA-N,"n-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]pyrazine-2-carboxamide",44495644.0,562.253982808,3.121500000000001,146.21999999999997
-BRD-K35429373,C[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)c1cc(cc(c1)Cl)Cl,0.878784102,1.007317446,1.00829045,0.922960635,33883369,C[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)c1cc(Cl)cc(Cl)c1,YLHWUMIWBIWPJV-HNPLUWAHSA-N,"3,5-dichloro-n-[[(10r,11r)-13-[(2s)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-n-methylbenzamide",60187594.0,554.1739128639999,5.790500000000007,70.08
-BRD-K97839257,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1cccs1)O2)[C@@H](C)CO,1.035070052,0.966033194,0.972170304,0.964632112,33919469,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1cccs1)O2,ZBZGQQNWAZIYSS-XGHQBKJUSA-N,"1-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea",44485963.0,538.1919768079999,2.8188000000000017,128.28
-BRD-K30813375,COc1ccc(cc1)CN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)Nc1ccc(cc1)F,1.022076879,0.921415333,1.006496239,0.898123658,33923391,COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,DICSNASCOVLQDJ-IHLWBQKJSA-N,"1-(4-fluorophenyl)-3-[(3r,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea",54616703.0,664.363613508,6.405800000000007,112.6
-BRD-K57914205,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)Cc1ccccc1)C#CC(C)(C)O,1.001187922,1.001932431,1.003978085,1.031449234,33926745,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)Cc1ccccc1,KWFRNIADRYRKOB-DNRQZRRGSA-N,"4-[(4r,5s)-5-[[benzyl(methyl)amino]methyl]-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol",54628100.0,500.234493252,2.7096000000000013,90.31
-BRD-K48309532,COc1ccc2c3c(n(c2c1)C)[C@@H](CO)N(C[C@]13CCN(CC1)S(=O)(=O)c1cn(cn1)C)C(=O)Nc1ccc(cc1)F,0.909745803,1.060688598,1.014161337,0.919967711,33996455,COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(S(=O)(=O)c2cn(C)cn2)CC1,MYDXTWUTUUSQRG-XMMPIXPASA-N,"(1s)-n-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide",60186871.0,596.221717376,3.363100000000002,121.93
-BRD-K78924295,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)C(=O)CCN1CCCCC1)C#Cc1ccccn1,0.879068027,0.994040865,1.002305966,1.019597375,34081446,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccn3)cnc2O[C@@H]1CN(C)C(=O)CCN1CCCCC1,RNZDNNKZWNMVNL-VMODYCNZSA-N,"n-[[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-3-piperidin-1-ylpropanamide",54620628.0,533.300204728,2.4309000000000003,99.1
-BRD-K36124933,C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccccc1,0.975492639,0.931836456,0.948921668,0.958795485,34099836,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccccc1,CZQDXIOBQDPKBT-ZLFFOLKFSA-N,"1-[(3s,9r,10r)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea",44494575.0,666.308720812,5.446800000000006,137.51000000000002
-BRD-K97402890,COc1ccc(cc1)NC(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccc(cc1)-c1ccccc1)[C@@H](C)CN([C@H](C)CO)C2=O,0.921813131,1.04034833,1.007210504,1.025676006,34386236,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc(-c4ccccc4)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,JQPAJQARRJIYSV-XDWGWCSASA-N,"1-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-(4-methoxyphenyl)urea",44202849.0,622.3155204440002,6.358300000000008,103.37
-BRD-K89663606,C[C@@H]1CCCCO[C@H](CN(C)C(=O)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)F,0.975447023,1.026437781,0.991388432,0.994902883,34386859,C[C@@H]1CCCCO[C@H](CN(C)C(=O)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1,GPNKKMTZNNIEAP-NSWWAWACSA-N,"n-[[(3r,9s,10s)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methyl-2-phenylacetamide",44616887.0,683.3040500320001,5.123100000000005,125.48000000000002
-BRD-K97906252,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Cc1cn(c2ccccc12)C,0.991779226,1.015257312,1.027584081,1.024590211,34500832,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1,UMHMSOGVZPYYOP-OTWDAAOWSA-N,"n-(2-aminophenyl)-4-[[[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-9-[[2-(1-methylindol-3-yl)acetyl]amino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide",44506639.0,716.3686186360001,5.475000000000004,142.16
-BRD-K95284688,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)S(=O)(=O)C)C#CCN(C)C,0.946749575,0.952038207,0.995111153,0.984048443,34585554,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@H]1CN(C)S(C)(=O)=O,CZNUQGOUMXDSQM-BXWFABGCSA-N,"n-[[(2r,3s)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylmethanesulfonamide",54622776.0,452.209341124,0.1062000000000025,103.28
-BRD-K88404001,O[C@@H]1COC[C@@H]2O[C@H](CC[C@H]2N(C1)S(=O)(=O)c1ccc(cc1)Cl)CC(=O)NCc1ccncn1,0.811925052,1.049419459,0.982030668,1.042658578,34620331,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCc1ccncn1,ZVXNETMVVXFSHB-ZSXPUABSSA-N,"2-[(3s,6ar,8r,10ar)-1-(4-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-(pyrimidin-4-ylmethyl)acetamide",54658734.0,510.1339832640001,1.1344999999999992,130.95
-BRD-K53612092,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)c1ccc(cc1)-c1nccs1,1.065461467,1.040453814,1.053750176,1.016040251,34676771,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C1=O,GUEUTMIBFKOZIH-DKGMKSHISA-N,"n-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-(1,3-thiazol-2-yl)benzamide",44499995.0,652.23311126,6.433300000000006,95.0
-BRD-K83392455,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN([C@H](C)CO2)C(=O)c1ccccc1F,0.989385311,1.031810059,1.019411775,0.884816754,34722276,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1ccccc1F)[C@H](C)CO2,AKZWMHDEGJRRDW-RHGYRFJNSA-N,"n-[(4r,7s,8r)-5-(2-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide",54635530.0,515.243164028,3.057000000000002,97.41
-BRD-K00003322,O[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@@H](CSCCC(=O)O)[C@H](O[C@@H]4O[C@@H](CSCCC(=O)O)[C@H](O[C@@H]5O[C@@H](CSCCC(=O)O)[C@H](O[C@@H]6O[C@@H](CSCCC(=O)O)[C@H](O[C@@H]7O[C@@H](CSCCC(=O)O)[C@H](O[C@@H]8O[C@@H](CSCCC(=O)O)[C@H](O[C@@H]9O[C@@H](CSCCC(=O)O)[C@H](O[C@@H]1O[C@H]2CSCCC(=O)O)[C@@H](O)[C@@H]9O)[C@@H](O)[C@@H]8O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O,0.989342317,1.148669,1.050459696,1.055052695,34820848,O=C(O)CCSC[C@@H]1O[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](O)[C@H](O[C@@H]7[C@@H](O)[C@H](O)[C@H](O[C@@H]8[C@@H](O)[C@H](O)[C@H](O[C@@H]9[C@@H](O)[C@H](O)[C@H](O[C@@H]1[C@@H](O)[C@@H]2O)O[C@H]9CSCCC(=O)O)O[C@H]8CSCCC(=O)O)O[C@H]7CSCCC(=O)O)O[C@H]6CSCCC(=O)O)O[C@H]5CSCCC(=O)O)O[C@H]4CSCCC(=O)O)O[C@H]3CSCCC(=O)O,WHRODDIHRRDWEW-WXUQZJQRSA-N,"3-[[(1r,3r,5r,6r,8r,10r,11r,13r,15r,16r,18r,20r,21r,23r,25r,26r,28r,30r,31r,33r,35r,36r,38r,40r,41s,42s,43s,44s,45s,46s,47s,48s,49s,50s,51s,52s,53s,54s,55s,56s)-10,15,20,25,30,35,40-heptakis(2-carboxyethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoic acid",155903755.0,2000.408873343998,-7.681600000000018,769.7600000000003
-BRD-K85806982,C[C@H](O)C#Cc1cnc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)C(=O)C)O2)[C@H](C)CO,1.037793092,1.003414328,0.983843184,1.044554545,34845771,CC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,FHGUGJSHYZRSAF-QCUYGVNKSA-N,"n-[[(2s,3s)-8-[(3s)-3-hydroxybut-1-ynyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylacetamide",54623360.0,403.2107210279999,0.5123000000000004,103.20000000000002
-BRD-K91546542,COc1ccc(cc1)CN(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NS(=O)(=O)c1ccc(cc1)C,0.880753152,0.945133931,0.992006876,1.013985388,35092958,COc1ccc(CN(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,JULLQOCSFVORMO-YPBWKIDNSA-N,"n-[(3s,9s,10r)-12-[(2r)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide",44620168.0,681.344771972,5.731920000000007,117.64
-AMPHOTERICIN B,CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,0.99986,1.051279289,0.984856387,0.8829123,35327280,CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,APKFDSVGJQXUKY-UHFFFAOYSA-N,ambisome,1972.0,923.4878498760002,0.7117000000000053,319.61
-BRD-K76839998,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)Cc1cccc(c1)C)-c1cccc(c1)C(F)(F)F,1.390226279,0.969795016,0.981796788,1.014236082,35372733,Cc1cccc(CN(C)C[C@@H]2Oc3ncc(-c4cccc(C(F)(F)F)c4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)c1,GBQGOJHZSMZRII-ISCCLHIJSA-N,"(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-8-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-6-one",44505275.0,541.255226608,5.427920000000006,65.89999999999999
-BRD-K63668566,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,0.985712744,0.620664276,0.677577713,0.108426036,35466400,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,WDJUZGPOPHTGOT-XUDUSOBPSA-N,digitoxin,441207.0,764.4346921079999,3.247300000000002,182.83
-BRD-K97440728,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)Cc1cn(c2ccccc12)C,1.022988322,0.756839479,0.773842593,0.940622544,35509379,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1,IGUFQSLVAOYZBL-YHJOQWEYSA-N,"n-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methyl-3-indolyl)acetamide",44503363.0,650.307990452,5.659300000000006,87.03999999999999
-BRD-K63678454,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(cc2)Cl)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)c1ccccc1,0.940945951,0.947437503,0.991269458,1.073177212,35540115,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccccc3)ccc2O1,SDICDAYKPLPOQN-GMNHBYEWSA-N,"n-[(3r,9s,10s)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide",44617275.0,685.258849428,5.708500000000007,125.48000000000002
-BRD-K27630852,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)NC1CCCCC1,0.702636737,1.016832555,1.004156636,1.008130094,35737923,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1,XLIGKPNRTLXURR-RLSLOFABSA-N,"1-cyclohexyl-3-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea",44493535.0,590.2886540640002,2.3440000000000003,146.10000000000002
-BRD-K01204681,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)C1CCOCC1)-c1cccc(c1)C#N,1.071271091,0.986623173,1.010485065,1.013471979,35824907,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(C#N)c3)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1,JPQXACXLPZYWDI-MHPIHPPYSA-N,"n-[[(2r,3s)-8-(3-cyanophenyl)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-4-oxanecarboxamide",54618949.0,506.252920188,2.7253800000000004,115.99
-BRD-A84189516,CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(=C1C2(C)C)C,0.994742957,0.792233076,1.011216909,0.726899768,35836326,CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C,OVMSOCFBDVBLFW-LYZXXLAFSA-N,"[(1s,2s,3s,4s,7r,9s,10s,12r,15s)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate",11886864.0,586.2414120359999,1.6525999999999994,165.89
-BRD-K67746669,CN(C)Cc1cn(nn1)CC[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1,1.079579993,0.988544701,0.992196005,0.947102511,35932256,CN(C)Cc1cn(CC[C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3)[C@@H](CO)O2)nn1,QPXYBLAGGYOKBH-BHIYHBOVSA-N,"n-[(2s,3r,6r)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide",54644725.0,423.194025408,0.6168000000000013,109.58
-BRD-K89966732,COc1ccc(cc1)CN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)NC1CCCCC1,0.98941718,0.972381047,0.980934614,0.956167894,36030719,COc1ccc(CN(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)NC4CCCCC4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,ZMXRTTQUHKREAD-GBJJYOARSA-N,"1-cyclohexyl-3-[(3r,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea",44497370.0,652.4199855119999,6.076900000000006,112.6
-BRD-K73624267,C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cn(cn2)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)C,0.93083247,1.027619924,1.017562518,1.045457611,36153839,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1,VADHAMZABOSLPJ-IZZGNVEXSA-N,"n-[[(3s,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide",44494122.0,629.255305336,1.907800000000001,160.37
-BRD-K43903625,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.936289777,0.883144919,0.920049699,1.100640418,36228412,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1,FUZWWGXSJONWBM-JVAFGIKQSA-N,"1-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea",44496056.0,652.248424888,6.720300000000005,94.14
-BRD-K19148317,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NS(=O)(=O)C,0.959832921,0.960328735,0.99057866,0.980090946,36277250,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1,KRAPSOKGWJIRJB-RLCGNTSFSA-N,"n-(2-aminophenyl)-4-[[[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide",44506413.0,609.2621049680001,3.244700000000001,154.29999999999998
-BRD-K69464193,CC(C)(c1cc(c(c(c1)Br)O)Br)c1cc(c(c(c1)Br)O)Br,0.114466405,0.99174404,0.992172035,0.944123893,36429441,CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1,VEORPZCZECFIRK-UHFFFAOYSA-N,tetrabromobisphenol a,6618.0,539.757078024,6.4737000000000045,40.46
-BRD-K86731736,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)NS(=O)(=O)c1c(noc1C)C,1.140102059,1.066192571,0.985192372,1.01032394,36717410,Cc1noc(C)c1S(=O)(=O)Nc1cccc2c1O[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)C2=O,WKFUVQYDYVWPGV-SRGWNRLKSA-N,"n-[(2r,3s)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide",44498751.0,624.172384236,2.772140000000001,159.34999999999997
-BRD-K70191132,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)NC(=O)Nc1c(noc1C)C,0.969126216,1.104965117,1.024204017,1.073908755,36762681,Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@H](C)CN([C@@H](C)CO)C2=O,CVZIUKBPLPTJBW-NXMSCROESA-N,"1-[(2s,3r)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea",44499940.0,585.22571946,3.4762400000000016,154.31
-BRD-K85802077,CC(=O)n1cc(c2ccccc12)[C@@H]1C[C@H](OCc2ccc(cc2)CO)OC(=C1)C(=O)N1CCN(CC1)Cc1ccccc1,1.069844906,1.01686731,1.009127873,1.044199145,36774713,CC(=O)n1cc([C@H]2C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O[C@@H](OCc3ccc(CO)cc3)C2)c2ccccc21,VTQGVLJZPVITEX-ZBWWXOROSA-N,"1-[3-[(2r,4r)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[oxo-[4-(phenylmethyl)-1-piperazinyl]methyl]-3,4-dihydro-2h-pyran-4-yl]-1-indolyl]ethanone",16195854.0,579.273321284,5.068800000000005,84.23999999999998
-BRD-K54626248,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)CC(=O)N(C[C@H](C)[C@@H](CN(C)Cc1ccc(cc1)-c1ccccc1)O2)[C@H](C)CO,0.70913308,0.97958571,0.826269814,0.742904603,36921856,COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(-c4ccccc4)cc2)O3)cc1,MLZGHAQZJXEDIV-DXZWXPFGSA-N,"1-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea",44618335.0,636.3311705080001,6.287200000000007,103.37
-BRD-K02121437,C[C@H](O)C#Cc1cnc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)C(=O)C)O2)[C@H](C)CO,0.959391232,1.096355593,0.985654854,0.969827404,37033137,CC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C,FHGUGJSHYZRSAF-BKEDOTJMSA-N,"n-[[(2s,3r)-8-[(3s)-3-hydroxybut-1-ynyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylacetamide",54623372.0,403.2107210279999,0.5123000000000004,103.20000000000002
-BRD-K01332282,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C)C#CCN(C)C,1.1326931,0.940915948,0.980609598,0.996682483,37060434,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C,YCYACOZPZQWYBB-HLIPFELVSA-N,"(2r)-2-[(4r,5r)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol",54626631.0,423.2191775360001,0.9299000000000016,73.32
-BRD-K17525686,CC(C)(C)[S@](=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1ccc(cc1)C#N)C(=O)NCCc1ccncc1,1.035931651,1.015384906,1.016641562,0.902946095,37253546,CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCCc3ccncc3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@@H]1CCO,SEESJXJXYIRQQP-IPKWWJLYSA-N,"(3s)-2-[(s)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-n-(2-pyridin-4-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide",54649364.0,593.2460609799999,5.356080000000005,119.21
-BRD-K19906034,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccccc1,0.994750012,0.925336797,0.985546326,0.969130331,37363001,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1,UIKXZKCHSBRXDR-NSWWAWACSA-N,"n-[(3r,9s,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide",54617316.0,705.305941852,6.433700000000008,108.41
-BRD-K33054146,C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2,1.024379225,1.021006359,1.029919575,0.872434114,37382027,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O,KFLLAZWDLYDTFJ-ZQLNOWDWSA-N,"3-(1,3-benzodioxol-5-yl)-1-[[(10r,11s)-13-[(2r)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methylurea",54637732.0,598.2791349360001,5.095800000000004,105.5
-BRD-K33475837,COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]13CN(Cc2cc(on2)-c2ccccc2)C1)C(=O)Nc1ccc(cc1)F,0.703369893,1.011621224,0.958461824,0.969017216,37543864,COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(Cc2cc(-c3ccccc3)on2)C1,YZVPRKUXZVQLBH-HHHXNRCGSA-N,"(1s)-n-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-[(5-phenyl-3-isoxazolyl)methyl]-2-spiro[3,9-dihydro-1h-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide",60184952.0,567.22818266,5.305300000000004,106.86
-BRD-K80682511,NC(=S)NC1=Nc2ccccc2NC1=O,1.282696254,1.036009344,1.00193767,0.968791833,37598750,NC(=S)Nc1nc2ccccc2[nH]c1=O,NNOFIACZQVZCCT-UHFFFAOYSA-N,"thiourea, n-(3,4-dihydro-3-oxo-2-quinoxalinyl)-",3600891.0,220.041881876,0.5786,83.79999999999998
-BRD-K48988126,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)Nc1ccccc1,1.030910681,0.989401344,1.006062233,1.047461107,37653987,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2ccc(NC(=O)Nc3ccccc3)cc2CC1=O,KZNDWTIWOYLQTJ-WZOHSFFVSA-N,"1-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea",44617960.0,584.2417038720001,2.5338000000000003,146.10000000000002
-BRD-M02269257,[Zn+3].NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,0.951289121,1.002107003,1.006527166,1.075361512,37661903,NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.[Zn+3],YQBGZGXFKJCORI-FJXQXJEOSA-N,,,290.03408676827,-1.1320999999999992,121.1
-BRD-A89066160,NNC1=NC(=O)N(C=C1)[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O,1.060963045,1.034440055,0.996333767,1.001019618,37679690,NNc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,RSSRMDMJEZIUJX-UCVXFZOQSA-N,"1-[(2s,3s,4s,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydrazinylpyrimidin-2-one",1265887.0,258.09641954800003,-2.859599999999999,142.86
-BRD-K88157143,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)C1CC1)-c1ccc(cc1)C(=O)N(C)C,0.965853582,0.968685381,1.009822373,1.074836075,37818378,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@@H]1CN(C)C(=O)C1CC1,ZMLGMNOUDYNWCA-MPCDZSKCSA-N,"4-[(4r,5s)-5-[[cyclopropanecarbonyl(methyl)amino]methyl]-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-8-yl]-n,n-dimethylbenzamide",54628736.0,543.240306904,2.692400000000001,107.46
-BRD-K85411847,OCCOc1cccc(c1)[C@H]1[C@H](C[C@@H]2N1C(=O)CNC2=O)C(=O)OCCOc1ccc(cc1)[C@H]1N2[C@@H]([C@@H](C(=O)OCC=C)[C@]11C(=O)Nc3ccc(cc31)I)C(=O)O[C@@H]([C@@H]2c1ccccc1)c1ccccc1,1.238076369,1.134415836,1.034234648,1.136884383,38067973,C=CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)NCC(=O)N4[C@H]3c3cccc(OCCO)c3)cc2)[C@@]12C(=O)Nc1ccc(I)cc12,LGFYMMCHFZJULD-NPKOCHBLSA-N,"prop-2-enyl (3r,3'r,4's,6'r,8's,8'as)-6'-[4-[2-[(6r,7s,8as)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate",24002879.0,1072.239171008,5.672700000000006,199.34
-BRD-K21268714,CN(CC(=O)Nc1ccc(cc1F)F)S(=O)(=O)c1ccc2c(c1)C(=O)N(C)C(=O)N2C,1.024149232,1.03567005,1.032693952,1.005491685,38209926,CN(CC(=O)Nc1ccc(F)cc1F)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,NPHLVFRZCZWLSF-UHFFFAOYSA-N,"n-(2,4-difluorophenyl)-2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]acetamide",6622443.0,452.096597116,0.7745999999999997,110.48000000000002
-BRD-K21968411,CO[C@@H]1CN(C)C(=O)c2ccc(cc2OC[C@@H](C)N(C[C@H]1C)C(=O)C1CCC1)NC(=O)c1cc(on1)C,1.000809227,1.014391902,0.965513237,1.064841389,38242811,CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@H]1C,GMAYLDSADPOMGV-HOZJOUCCSA-N,"n-[(5s,6r,9r)-8-(cyclobutanecarbonyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-1,2-oxazole-3-carboxamide",54631721.0,512.263484872,3.3680200000000013,114.21
-BRD-K99336944,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)OCCCC[C@@H](C)O2)[C@H](C)CO,0.947764004,1.022217693,0.991933523,1.025867012,38262845,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc4c(c2)OCO4)OCCCC[C@@H](C)O3)cc1,CFWFYEGKBKYLKI-LFINAOHFSA-N,"3-(1,3-benzodioxol-5-yl)-1-[[(3r,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea",44504302.0,740.3091147360001,5.184100000000005,165.19999999999996
-BRD-K57830670,CO[C@H]1CN(C)C(=O)c2cc(ccc2OC[C@H](C)N(C[C@H]1C)C(=O)CN(C)C)NC(=O)c1ccccc1,0.882900448,1.015717904,0.993174949,1.020597167,38568369,CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C,OXVANDDYVOZFBN-RNHFSVANSA-N,"n-[(4s,7r,8r)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide",54634099.0,510.284220316,2.8331000000000017,91.42
-BRD-K11696279,C1CN=C(N1)c1cnc2ccccc2n1,0.936839946,1.037317368,1.033534287,0.938185219,38568988,c1ccc2nc(C3=NCCN3)cnc2c1,MQSSFHXQKUSFIW-UHFFFAOYSA-N,"2-(4,5-dihydro-1h-imidazol-2-yl)quinoxaline",4520732.0,198.09054632,0.9796,50.17
-BRD-K73320297,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)NC(=O)CCN1CCOCC1,0.9788545,1.000688735,0.98808999,0.984119722,38570012,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCN3CCOCC3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,NKFYFMCKJSWXRC-NOMHHCBYSA-N,"n-[(2s,3s)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-morpholin-4-ylpropanamide",44487750.0,606.252348808,2.0273000000000003,128.72
-VULPINIC ACID,COC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1,0.879675,1.261856729,0.991964795,0.915192329,38774565,COC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1,OMZRMXULWNMRAE-UHFFFAOYSA-N,methyl 2-(3-hydroxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate,54684634.0,322.08412354800004,3.096800000000001,72.83
-BRD-K00678041,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NC(=O)C1CCCCC1,1.4358815,0.885218449,0.99780916,1.00604401,38925089,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCCCC3)c2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,OFNMEGUDOANJDK-OWOAZTCBSA-N,"n-[(2s,3s)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]cyclohexanecarboxamide",44497893.0,575.231762088,5.864300000000005,82.10999999999999
-BRD-K94214723,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccncc1)NC(=O)c1ccncc1,0.992781693,0.993362944,0.983492702,1.020737489,38967107,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2ccc(NC(=O)c3ccncc3)cc2CC1=O,WWHCVEOPPFVYJH-FYQCMVGJSA-N,"n-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide",54614122.0,517.2689046,3.009900000000001,107.89
-BRD-K81152120,COc1ccc(cc1)COC[C@@H](C)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(cc2)Cl)Oc2ccc(cc2C1=O)NC(=O)NC(C)C,1.065634588,0.947329147,1.010928091,0.969722542,38999669,COc1ccc(COC[C@@H](C)N2C[C@H](C)[C@H](CN(C)S(=O)(=O)c3ccc(Cl)cc3)Oc3ccc(NC(=O)NC(C)C)cc3C2=O)cc1,ZJLVBXSFCBWNDB-XNSHOJTPSA-N,,,686.2540983959999,5.643800000000006,126.51
-BRD-K90997514,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCC(F)(F)F,1.110085006,1.003984219,0.993306484,0.984903468,39173231,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O1,UYKXPRORPQSJRY-CMSZEEODSA-N,"n-[(3r,9s,10s)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide",44494913.0,671.285206408,5.083800000000006,125.48000000000002
-BRD-K08069032,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)Cc1ccncc1)C#CC(C)(C)O,0.931553238,1.015457562,1.023441045,1.080052839,39208412,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)Cc1ccncc1,WLXWLVBFXATLOI-JXALWOEJSA-N,"4-[(4r,5s)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol",54623474.0,501.2297422200001,2.1046,103.2
-BRD-K72042005,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)Cc1cccnc1)C#Cc1ccccc1F,0.790097384,1.039376632,0.984514349,0.937248854,39261922,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)C(=O)Cc1cccnc1,LZLPOFCGFILJQG-RXYILKCJSA-N,"n-[[(4s,5s)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-pyridin-3-ylacetamide",54626468.0,565.2046703440001,3.090200000000001,100.04
-BRD-K30148651,C[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,1.160133838,1.010417379,0.969028864,1.011984805,39305327,C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O,JNNGEAWILNVFFD-CDJYTOATSA-N,loganic acid,89640.0,376.1369469679999,-2.239199999999997,166.14
-BRD-K00004562,Nc1cc2[nH]cnc2c(n1)O,0.947462045,1.022545603,1.021104771,0.940097813,39310284,Nc1cc2[nH]cnc2c(O)n1,KXBCLNRMQPRVTP-UHFFFAOYSA-N,dezaguanine,55710.0,150.054160812,0.2456999999999999,87.82000000000001
-BRD-K36748499,COc1ccc(cc1)[Si](C)(C)[C@H]1[C@H](C)[C@]2(O[C@@H]1CCn1cc(nn1)[C@H](O)c1ccccc1)C(=O)N(CC=C)c1ccc(cc12)N1CCOC1=O,1.269349559,0.955962416,0.983114932,1.006802118,39359831,C=CCN1C(=O)[C@]2(O[C@H](CCn3cc([C@H](O)c4ccccc4)nn3)[C@@H]([Si](C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(N3CCOC3=O)ccc21,NEVNWBHZDIRUTO-FAZYGSRZSA-N,"(3r,3'r,4's,5'r)-5'-[2-[4-[(r)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one",23748637.0,693.298260626,5.163900000000005,119.25
-ARACHIDONIC ACID,CCCCCC=CCC=CCC=CCC=CCCCC(=O)O,1.1477,1.012970135,0.985168373,0.89732539,39622244,CCCCCC=CCC=CCC=CCC=CCCCC(=O)O,YZXBAPSDXZZRGB-UHFFFAOYSA-N,"5,8,11,14-eicosatetraenoic acid, (5z,8z,11z,14z)-",231.0,304.240230264,6.216700000000006,37.3
-BRD-K68991032,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1c(noc1C)C)NS(=O)(=O)c1ccc(cc1)Cl,1.053369022,1.041476924,0.996087752,1.045570659,39698924,Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C,WCIPZIUGQUIAMY-UYPAYLBCSA-N,"n-[[(2s,3r)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-n,3,5-trimethyl-1,2-oxazole-4-sulfonamide",44496359.0,654.15848376,3.215340000000001,159.35
-BRD-K69640279,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1cccs1)NC(=O)c1cnccn1,1.039432501,1.040517012,1.026925778,1.065135782,39727668,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@@H]1CN(C)S(=O)(=O)c1cccs1,KEUXFVUWLBWJBN-CBGDNZLLSA-N,"n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]pyrazine-2-carboxamide",44495779.0,559.1559256480001,2.331200000000001,142.02999999999997
-BRD-K31738648,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)C(=O)Nc1ccccc1)NS(=O)(=O)C,0.940465309,0.987631292,0.982164297,1.068977218,39827820,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)C(=O)Nc1ccccc1,WOYMHDDDIYAPNK-YVHKJVDXSA-N,"1-[[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea",44489550.0,504.204255744,2.442100000000001,128.28
-BRD-K41096132,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)OCCCC[C@@H](C)O2)[C@H](C)CO,1.247877826,0.961864969,1.015966311,1.116325113,39860610,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)OCCCC[C@@H](C)O3)cc1,GMLZKSJHKCEZRY-FXRKCPOXSA-N,"1-[[(3r,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea",44619451.0,743.350583536,7.317400000000008,141.7
-BRD-K29854398,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(cc2)C(=O)Nc2ccccc2N)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)Cl,0.622249456,0.931688928,1.021823679,0.927723056,39878852,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1,DVNKZOFDASKPOO-OKUKWLBTSA-N,"n-(2-aminophenyl)-4-[[[(3r,9s,10s)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzamide",54617405.0,805.3275976840001,6.902800000000008,163.52999999999997
-BRD-K02342588,Cc1ccc(cc1)C(=O)c1ccc(cc1)Oc1ccccc1,1.282531788,0.982226496,0.992964049,1.044044315,40288485,Cc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1,BVNQMDFHBAVCSF-UHFFFAOYSA-N,(4-methylphenyl)(4-phenoxyphenyl)methanone,3576274.0,288.115029752,5.018320000000004,26.3
-BRD-K24148216,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NC(=O)c1cc(nn1C)C,0.872964995,1.034879903,1.012771366,1.056956738,40427508,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)c4cc(C)nn4C)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,FIQJACGDOIFRIQ-DYRZZGSRSA-N,"n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide",44499834.0,583.2464549040001,2.830040000000001,134.07
-BRD-K66339480,C[C@@H]1CCCCO[C@H](CN(C)CC2CCCCC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Cc1ccccc1,1.121495151,0.986367828,0.978118461,0.82209909,40505510,C[C@@H]1CCCCO[C@H](CN(C)CC2CCCCC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O1,IHZYFXOZGBHWPQ-YYTNDBLASA-N,"n-[(3r,9s,10r)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide",54615467.0,621.4141718599999,6.175400000000007,91.34
-BRD-K93859586,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)OCCCC[C@H](C)O2)[C@H](C)CO,1.025287141,0.985410999,0.991687177,1.013083995,40641387,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)O3)cc1,GMLZKSJHKCEZRY-QZCKSCMDSA-N,"1-[[(3s,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea",44616511.0,743.350583536,7.317400000000008,141.7
-BRD-K87351697,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc2c(c1)OCO2,1.016128663,0.982179835,0.990227288,1.054265771,40696804,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O1,GPKDICRTJULNLP-FXRKCPOXSA-N,"1-[(3r,9r,10r)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1,3-benzodioxol-5-yl)urea",44618453.0,710.2985500520001,5.175500000000005,155.97
-BRD-K41168873,O[C@@H]1COC[C@H]2O[C@@H](CC[C@@H]2N(C1)C(=O)c1ccc2c(c1)OCO2)CC(=O)NCCN1CCCCC1,0.79240707,0.748294096,0.981426505,0.813854757,41090311,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NCCN1CCCCC1,XLAZOTPHVHYBLB-IBPRQYQWSA-N,"2-[(3s,6as,8s,10as)-1-(1,3-benzodioxole-5-carbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-(2-piperidin-1-ylethyl)acetamide",54658513.0,503.263150524,1.157000000000001,109.8
-BRD-K85606544,CCOc1cc2ncc(c(c2cc1NC(=O)/C=C/CN(C)C)Nc1ccc(c(c1)Cl)OCc1ccccn1)C#N,0.89049782,0.331454254,0.19513082,0.925152145,41210044,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,JWNPDZNEKVCWMY-UHFFFAOYSA-N,n-[4-[3-chloro-4-(2-pyridinylmethoxy)anilino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide,53398697.0,556.198966468,5.932480000000006,112.4
-BRD-K71145468,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)Nc1c(noc1C)C,0.847161987,1.008429095,0.988057021,0.926757115,41281319,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2,KQDXVTJQRVJIAF-DGGJZMOXSA-N,"1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea",44487625.0,603.2475175240002,2.13864,172.13
-METHIONINE (L),CSCCC(N)C(=O)O,0.971965,0.989324863,0.995730231,1.185294877,41318731,CSCCC(N)C(=O)O,FFEARJCKVFRZRR-UHFFFAOYSA-N,racemethionine,876.0,149.051049592,0.1513999999999998,63.32000000000001
-BRD-K00377189,CO[C@H]1CN(C)C(=O)c2cc(ccc2OC[C@@H](C)N(C[C@@H]1C)Cc1cccc(c1)F)NS(=O)(=O)c1cn(cn1)C,1.221445494,0.931711242,0.993951327,0.987898258,41339723,CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@@H]1C,IKMKMJRWNOXTKZ-UNVFRBQDSA-N,"n-[(4r,7s,8r)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methylimidazole-4-sulfonamide",54636828.0,573.242118472,3.366200000000002,106.0
-BRD-K23610917,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccncc1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.917232875,0.960622252,1.019239708,1.010286057,41360539,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O,HXURQEHLGJXGQT-ASHZAFPQSA-N,"1-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea",44489360.0,585.2562892280001,5.096500000000004,107.03
-BRD-A67259561,N[C@@H](COCc1ccccc1)C(=O)O,0.937974676,1.062229109,1.022569655,0.957661774,41500978,N[C@@H](COCc1ccccc1)C(=O)O,IDGQXGPQOGUGIX-VIFPVBQESA-N,o-benzyl-l-serine,78457.0,195.089543276,0.6151,72.55
-BRD-K30379257,C[C@@H]1CCCCO[C@H](CN(C)C(=O)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)F,1.028368891,1.017664703,1.012693306,0.983979226,41567484,C[C@@H]1CCCCO[C@H](CN(C)C(=O)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1,OIMKOVUMAGLQLA-GLBCCIBASA-N,"n-[[(3r,9s,10s)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methyl-2-phenylacetamide",44489695.0,662.3479634439999,5.966300000000007,120.44000000000004
-BRD-K66464843,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(cc2)C(=O)O)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,1.062729528,0.996256214,0.99509215,1.055718138,41652053,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O1,JZVWZWTWHMLRBS-ZOKPMTAUSA-N,"4-[[[(3r,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid",44616793.0,710.36794994,7.109500000000009,140.67000000000002
-BRD-K84103085,CC1=C(C(=O)N)C(=O)N2CCOC2=C1,1.149501346,1.05253264,0.998943317,0.999941981,41951093,Cc1cc2n(c(=O)c1C(N)=O)CCO2,OAZFTBJYPMJREL-UHFFFAOYSA-N,"7-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxamide",673360.0,194.06914218,-0.3519799999999999,74.32000000000001
-BRD-K85117090,CCOC(=O)C1CCN(C)CC1,1.043915222,0.990309145,0.995553446,0.982009856,42237325,CCOC(=O)C1CCN(C)CC1,JWXOOQCMGJBSML-UHFFFAOYSA-N,ethyl 1-methylpiperidine-4-carboxylate,11062856.0,171.125928784,0.8913,29.54
-BRD-K58422771,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NC(=O)CCCCCC(=O)Nc1ccccc1N,1.397748756,0.790598733,0.996070092,0.972409009,42528427,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)c2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,KPNIWBUOMWGGPJ-TXAHVWHTSA-N,"n-(2-aminophenyl)-n'-[(2s,3s)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]heptanediamide",44507444.0,697.2797749,6.455400000000005,137.23
-BRD-K54415429,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)C1CCCCC1)-c1cncnc1,0.890804058,1.02579619,1.014541303,1.086659059,42600654,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1,JHVMXPAASGDEJW-JXQFQVJHSA-N,"n-[[(4s,5r)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n-methylcyclohexanecarboxamide",54620063.0,516.240641252,2.9509000000000007,112.93
-BRD-K37900292,CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cc(cc(c2)Cl)Cl)O1,0.97252727,1.042969421,1.01845901,1.067766132,42900035,CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1,BZUGTHBKOWUKGJ-MHTWAQMVSA-N,,,516.1906255480001,2.592600000000002,103.37000000000002
-BRD-K05151076,CCCCCS(=O)(=O)CCCCCCCCCCn1c(c(c2cc(ccc12)O)C)-c1ccc(cc1)O,1.189815679,0.867948305,0.585146232,0.948011481,42921135,CCCCCS(=O)(=O)CCCCCCCCCCn1c(-c2ccc(O)cc2)c(C)c2cc(O)ccc21,LYJSJVYJLZOMCD-UHFFFAOYSA-N,zk 164015,9806489.0,513.291279856,7.75372000000001,79.53
-BRD-K08114154,c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12,1.098262992,0.921504959,0.990043038,0.948231725,43051170,c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12,LHRCREOYAASXPZ-UHFFFAOYSA-N,"dibenz[a,h]anthracene",5889.0,278.109550448,6.299400000000003,0.0
-BRD-K81647267,CN1CCCN(CC1)C(=O)c1ncn2c(ccnc12)C1CCN(CC1)S(=O)(=O)C,0.911260769,1.019437149,0.968428154,0.994288426,43086164,CN1CCCN(C(=O)c2ncn3c(C4CCN(S(C)(=O)=O)CC4)ccnc23)CC1,LZPLKNQADBJLCW-UHFFFAOYSA-N,"(4-methyl-1,4-diazepan-1-yl)-[4-(1-methylsulfonylpiperidin-4-yl)imidazo[1,5-a]pyrimidin-8-yl]methanone",97447733.0,420.1943597559999,0.6460000000000012,91.12
-BRD-K25246124,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)CC1CCOCC1)C#Cc1cccnc1,0.870219695,0.95255734,0.998289609,1.010713249,43168799,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@@H]1CN(C)CC1CCOCC1,APFHCAXEKYZOLY-UMTXDNHDSA-N,"(2s)-2-[(4r,5s)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,1-dioxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol",54630028.0,527.245392284,2.6084000000000005,92.2
-BRD-K28625232,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)Nc1ccc(cc1)F,0.916364327,1.062278111,1.002393764,1.022198173,43185988,COc1ccc(NC(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,PYAQXQOCVBRWNO-VBEKBXFHSA-N,"1-[[(3r,9r,10s)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea",44502972.0,693.353777096,6.437700000000008,141.7
-BRD-K69016536,COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NS(=O)(=O)c1ccc(cc1)C,1.288606265,1.029590628,1.047579828,0.9405318,43343598,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,QLQVUMCVDZIASW-IEOSBIPESA-N,"n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-4-methylbenzenesulfonamide",44490132.0,631.202207144,3.345220000000002,142.54999999999998
-BRD-K60489820,C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2c(noc2C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,1.425149871,0.985514982,1.028048347,0.910847808,43405505,Cc1noc(C)c1NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C,MPHMSISMIKXLKX-VHKBYXBQSA-N,"3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3r,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea",54618011.0,732.345832504,6.913640000000008,158.49999999999997
-"DIHYDROJASMONIC ACID, METHYL ESTER",CCCCCC1C(=O)CCC1CC(=O)OC,1.22045,0.984369433,1.005685365,0.945106742,43407199,CCCCCC1C(=O)CCC1CC(=O)OC,KVWWIYGFBYDJQC-UHFFFAOYSA-N,methyl dihydrojasmonate,102861.0,226.156894564,2.725100000000001,43.370000000000005
-BRD-K81239879,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)Cl)NC(=O)Nc1cccc2ccccc12,1.453154395,1.14803548,0.959327268,1.019810671,43541419,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O,ACTRBBRYKHWOFQ-WPHQEQLXSA-N,"1-[(2r,3s)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-naphthalen-1-ylurea",44485373.0,650.19658352,5.678000000000005,128.28
-BRD-K77183309,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)CN(C)C)-c1cncnc1,0.955107571,0.966266649,0.975673245,1.026952469,43608189,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)CN(C)C,CXAQLLQGCLXXJQ-XGHQBKJUSA-N,"2-(dimethylamino)-n-[[(4s,5s)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyrimidin-5-yl-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylacetamide",54623614.0,491.2202401560001,0.9322000000000016,116.17
-BRD-K41768564,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NS(=O)(=O)c1cn(cn1)C,0.866575136,1.102014512,0.993167694,1.040614104,43672813,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1,PZOPATIDWQZKAO-XGHQBKJUSA-N,"n-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-1-methylimidazole-4-sulfonamide",44491686.0,595.188288396,0.4952000000000017,168.96000000000004
-BRD-K29672047,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccccc1)NC(=O)CCCCCC(=O)Nc1ccccc1N,1.035544385,1.025245629,1.008220479,1.032238579,43821007,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@H]1CN(C)Cc1ccccc1,FYUDBAMLWPXVFL-ZJDJHBDQSA-N,"n'-(2-aminophenyl)-n-[(2r,3r)-2-[[benzyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]heptanediamide",134829985.0,629.357719604,5.148600000000004,137.23
-BRD-K34065457,OC[C@H]1O[C@H](CC[C@@H]1NC(=O)CN1CCOCC1)CCn1cc(nn1)C1CC1,0.962563486,0.964615913,0.990847754,0.84532371,43835739,O=C(CN1CCOCC1)N[C@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO,BLQFBUSGGJWCTG-SOLBZPMBSA-N,"n-[(2s,3s,6r)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-morpholin-4-ylacetamide",54645027.0,393.2376044720001,-0.0974999999999983,101.74
-BRD-K21547311,CO[C@@H](CN(C)C(=O)c1ccc2c(c1)OCO2)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(cc1)F,0.900561353,1.021293198,0.986971621,0.940795236,43963475,CO[C@@H](CN(C)C(=O)c1ccc2c(c1)OCO2)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(F)cc1,QPCRGZWITIZHEP-DGGJZMOXSA-N,"n-[(2r,3r)-4-[(4-fluorophenyl)sulfonyl-[(2s)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-n-methyl-1,3-benzodioxole-5-carboxamide",54649096.0,510.183600552,2.3492,105.61
-BRD-K79415421,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)C)NC(=O)Nc1ccccc1,1.007628951,0.980341806,1.021259454,1.070903761,43982618,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@H]1CN(C)S(C)(=O)=O,DQIJSFMADOSIBP-YVHKJVDXSA-N,"1-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-phenylurea",44498460.0,504.204255744,2.442099999999999,128.28
-BRD-K52518196,CC(C)(C)S(=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1cccc(c1)F)C(=O)Nc1ccc(cc1)-c1ccccc1,0.785171353,0.818551598,0.107771551,0.666282038,44013354,CC(C)(C)S(=O)N1Cc2cc(C(=O)Nc3ccc(-c4ccccc4)cc3)nc(-c3cccc(-c4cccc(F)c4)c3)c2[C@@H]1CCO,GXTBHQSBPFHTIZ-RANAGLCVSA-N,"(3s)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-n-(4-phenylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide",60183933.0,633.246141232,8.175300000000007,82.53
-BRD-K69208378,C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(cc2)Cl)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Cc1ccccc1,1.238139275,0.780238382,0.968176697,1.047197569,44127047,C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O1,UZWNEOWNXNCKGX-CBUCOWSNSA-N,"n-[(3s,9s,10s)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide",54616995.0,699.274499492,5.637400000000007,125.48000000000002
-BRD-K82767329,C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,0.909499631,1.066426859,1.017206056,0.99246634,44204879,C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,PHOIALZYPOILTD-XUJKJYMVSA-N,"n-[[(4r,5r)-8-[(3s)-3-hydroxybut-1-ynyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylbenzamide",54622408.0,500.1981077439999,1.9597,107.38
-BRD-K91207558,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NS(=O)(=O)c1ccccc1,1.230630458,1.031309211,1.003235367,0.97483281,44218281,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,HPUMWFTUTXMAAY-RLYJWURVSA-N,"n-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]benzenesulfonamide",44202550.0,613.2610423479999,5.506500000000005,99.17999999999998
-BRD-K61352334,CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F,1.20142516,0.979940718,1.068687785,0.870908326,44252844,CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C,COAZBYNBHJTJDZ-HTWFIQDWSA-N,"1-[[(3s,9s,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea",44495997.0,679.355668916,6.194700000000007,132.47
-BRD-K32413470,CN1CCN(CC1)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CC2)O1,0.983566145,1.076283647,1.013301885,1.075749405,44402607,CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)C3CC3)O2)CC1,QJPWKQWEWCVYAD-VSZNYVQBSA-N,"2-[(3r,6as,8s,10as)-1-(cyclopropanecarbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methylpiperazin-1-yl)ethanone",54660527.0,395.242021156,-0.3035999999999963,82.55000000000001
-BRD-K07456098,OC[C@@H]1O[C@H](CC[C@@H]1NS(=O)(=O)c1ccc(cc1)F)CC(=O)NCc1ccc(c(c1)Cl)Cl,0.938756858,0.986783858,0.99546569,0.989209583,44430082,O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1,IBEFNTNFDPOULD-XPGWFJOJSA-N,"n-[(3,4-dichlorophenyl)methyl]-2-[(2r,5s,6r)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide",54638931.0,504.068876416,3.0258000000000003,104.73
-BRD-K43425562,Nc1ncnc2n(cnc12)[C@]1(CO)OC(=C)[C@@H](O)[C@H]1O,0.977153569,0.96088846,0.982051255,1.067168859,44492522,C=C1O[C@@](CO)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,UZSSGAOAYPICBZ-SOCHQFKDSA-N,angustmycin a,121578.0,279.096753896,-1.6807,139.54000000000002
-BRD-K26091803,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)C)NC(=O)C1CCCCC1,0.9169406,1.024773303,1.006906834,0.974010361,44501064,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)S(C)(=O)=O,VAIWTMCBSHLYHX-PNCHPQGNSA-N,"n-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide",44504164.0,509.255956968,2.245799999999999,116.25
-BRD-K92052557,C[C@H]1CCCCO[C@H](CN(C)C(=O)CCCN(C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)F,0.896104697,1.054990004,0.988002501,1.019894579,44525792,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)C(=O)CCCN(C)C,WYEISGQQLUDJPT-XDMKPEOCSA-N,"4-(dimethylamino)-n-[[(3s,9s,10r)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylbutanamide",44616475.0,657.3901626039999,5.065400000000005,123.68
-BRD-K30336124,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)C)NC(=O)Cc1cn(c2ccccc12)C,0.939295526,1.014356357,1.014136342,1.020386473,44556351,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)C,STGWCSQNSTYFHE-JVAFGIKQSA-N,"n-[(2r,3r)-2-[(dimethylamino)methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide",44618856.0,506.289305696,3.070100000000001,87.03999999999999
-BRD-K19708787,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)O)Br,1.040139874,1.066375789,0.976685532,1.023983277,44610710,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1,JFTFUGYXYUGKGK-VWKPWSFCSA-N,"4-[[[(4r,5s)-8-bromo-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid",54623800.0,540.092969748,3.047900000000001,107.38
-BRD-K60644858,C[C@H]1CCCCO[C@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)C,0.821102114,1.0248528,1.032606045,0.954423848,44662142,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)O3)cc1,CEIZHSCRNFMPMR-SLCANDRHSA-N,"n-[(3s,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide",54617272.0,652.3294562559998,5.118320000000005,121.3
-BRD-K16266179,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)C)NC(=O)Cc1ccccc1,1.035959903,0.991157144,1.016922385,1.025226591,44708170,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)S(C)(=O)=O,DSCRZSGNLFEQTL-PMAPCBKXSA-N,"n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-2-phenylacetamide",44488476.0,503.209006776,1.9793,116.25
-BRD-K02700257,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)C(=O)NC(C)C)O2)[C@@H](C)CO,0.931542152,1.020642023,0.977156893,1.010781529,44737422,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC(C)C)O3)cc1,BUYNAGUMKFVJKV-XHNVNVPESA-N,"1-[[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea",44485345.0,562.246120556,2.7659000000000016,137.51
-BRD-K99086238,CCO[C@H]1OC(=C[C@H]([C@@H]1CCCOC(=O)NCCCCCC(=O)NO)c1csc2ccccc12)C(=O)N1CCN(CC1)Cc1ccccc1,1.036773856,1.02574236,0.963654313,0.993735946,44856710,CCO[C@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCOC(=O)NCCCCCC(=O)NO,IMUXOCXQSPTAMZ-BLBFUMABSA-N,,,692.3243708759999,5.794400000000006,129.67000000000002
-BRD-A72073030,NC[C@@H](O)c1ccc(cc1)Br,1.207251185,0.977027354,1.02724816,1.101712415,44881864,NC[C@@H](O)c1ccc(Br)cc1,RETMUAMXYIIWAQ-MRVPVSSYSA-N,(1s)-2-amino-1-(4-bromophenyl)ethan-1-ol,42543978.0,214.99457604,1.4412,46.25
-BRD-K21548422,COc1ccc(cc1)CN(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NS(=O)(=O)c1ccc(cc1)OC,1.079675547,0.980085071,1.02553724,0.876999839,44884312,COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,UJPZWWOVKHVPJX-BRIFBZNFSA-N,"n-[(3s,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide",44620343.0,697.339686592,5.432100000000006,126.87
-BRD-K83267661,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NS(=O)(=O)c1ccc(cc1)Cl,1.461553354,0.907571553,0.987423051,0.876819756,45005721,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1,SYWCYXHAIYXQLV-HNPLUWAHSA-N,"4-chloro-n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]benzenesulfonamide",44486442.0,639.1781544959999,5.511700000000006,99.17999999999998
-DEOXYCHOLIC ACID,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,1.2282,1.128640498,0.992898311,0.964665959,45089598,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,KXGVEGMKQFWNSR-UHFFFAOYSA-N,"cholan-24-oic acid, 3,12-dihydroxy-, (3alpha,5beta,12alpha)-",2987.0,392.29265976,4.477900000000005,77.76
-BRD-K37595691,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)C(=O)C)C#CC(C)(C)O,0.933202253,1.013565251,0.994970417,1.008357466,45225861,CC(=O)N(C)C[C@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,ZPAFILCYYPLBNU-QMTMVMCOSA-N,"n-[[(2s,3s)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylacetamide",54625151.0,417.226371092,0.9024,103.2
-BRD-K20271744,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)C)NC(=O)CCC(F)(F)F,0.97930584,1.009576782,0.994839298,1.017772297,45256141,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H]1CN(C)S(C)(=O)=O,MUYWDFMIMRJRFU-YZVOILCLSA-N,"4,4,4-trifluoro-n-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide",44504206.0,523.196391404,2.007999999999999,116.25
-BRD-K29818062,COc1ccccc1-c1cnc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)C(=O)c1ccncc1)O2)[C@@H](C)CO,1.091368034,1.004317638,1.070890581,1.146751793,45320380,COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1ccncc1)O2,NLFSWGHGYXLIAA-HHJKRLRDSA-N,"n-[[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylpyridine-4-carboxamide",54626814.0,504.237270124,3.144500000000002,105.09
-BRD-K77999762,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)C)NC(=O)CCC(F)(F)F,0.942798769,0.986801325,1.01757254,1.009947752,45327982,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)S(C)(=O)=O,MUYWDFMIMRJRFU-VCBZYWHSSA-N,"4,4,4-trifluoro-n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide",54613897.0,523.196391404,2.007999999999999,116.25
-BRD-K40906026,COc1ccc2c3c(n(c2c1)C)[C@@H](CO)N(C[C@]13CCN(CC1)C(=O)c1ccncc1)C(=O)C1CCOCC1,1.107674298,1.054779434,0.993686247,1.022871156,45363081,COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCOCC1)CC31CCN(C(=O)c2ccncc2)CC1,NXAONDQDXIFKOW-RUZDIDTESA-N,"[(1s)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-[oxo(pyridin-4-yl)methyl]-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-(4-oxanyl)methanone",71760750.0,532.268570252,3.0581000000000023,97.13
-BRD-K99455613,OC[C@H]1O[C@H](CC(=O)NCCc2ccncc2)C=C[C@H]1NC(=O)Cc1ccccn1,0.939557398,0.982356582,0.998804726,1.033163557,45401471,O=C(C[C@@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccncc1,OPJMBNVAUHUOES-XUVXKRRUSA-N,"2-[(2s,3r,6r)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2h-pyran-6-yl]-n-(2-pyridin-4-ylethyl)acetamide",54640452.0,410.195405312,0.5688000000000009,113.44
-BRD-K40601934,COc1cccc(c1)S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)NC2CCC2)O[C@H]1CO,0.968099062,0.978330542,0.995052772,1.024789394,45410937,COc1cccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NC3CCC3)O[C@H]2CO)c1,UPNRBJUYILMSJP-NJAFHUGGSA-N,"n-cyclobutyl-2-[(2r,3s,6s)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2h-pyran-6-yl]acetamide",54642357.0,410.151157552,0.7167999999999994,113.96
-BRD-K48901535,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)CCCCCC(=O)Nc1ccccc1N,0.944886897,1.029309015,1.000383022,0.933231288,45506703,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1,XZRGIWUSQAHRFV-JYUFKMNQSA-N,"n'-(2-aminophenyl)-n-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide",44507318.0,697.325767844,2.9997000000000007,189.19000000000003
-BRD-M32999597,CC(=O)OC[C@@H](O)C[C@@H](O)CCCCCCCCCCCC=C.CC(=O)OC[C@@H](O)C[C@@H](O)CCCCCCCCCCCC#C,1.155072637,1.010250207,0.981626443,0.970607418,45561062,C#CCCCCCCCCCCC[C@H](O)C[C@H](O)COC(C)=O.C=CCCCCCCCCCCC[C@H](O)C[C@H](O)COC(C)=O,VPOWSDDTEVCUHB-BYPDJTGLSA-N,,,654.5070691999999,7.724200000000011,133.52
-BRD-K51353202,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NC(=O)CCCCCC(=O)Nc1ccccc1N,1.277929862,0.987709867,0.991622927,0.920236792,45725915,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)c2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,KPNIWBUOMWGGPJ-MKVNITDJSA-N,"n-(2-aminophenyl)-n'-[(2s,3r)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]heptanediamide",44506773.0,697.2797749,6.455400000000005,137.23
-BRD-K01663133,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(cc1)OC)O2)[C@@H](C)CO,1.289149124,1.059890031,0.98685254,1.071062027,45862332,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1,ZYJWUVAGQMLIFK-HNMNOHOESA-N,"n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-4-methoxybenzenesulfonamide",44485440.0,647.197121764,3.045400000000002,151.77999999999997
-BRD-K83727400,Cn1nnc(n1)NCc1ccccc1,0.889772784,1.028466337,0.99612057,0.933759074,45999712,Cn1nnc(NCc2ccccc2)n1,JWGYHCRLAWQFQF-UHFFFAOYSA-N,n-benzyl-2-methyltetrazol-5-amine,60202138.0,189.101445352,0.8221999999999998,55.63
-BRD-K28061988,COc1ccc(cc1)NC(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccc(cc1)C(F)(F)F)[C@@H](C)CN([C@H](C)CO)C2=O,1.200002837,0.95504359,0.990280652,0.990060986,46050980,COc1ccc(NC(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,KHTHSKVUPNPLAO-GTNJKRJXSA-N,"1-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-(4-methoxyphenyl)urea",44497902.0,614.2716049440002,5.710100000000006,103.37
-BRD-K59333713,COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1)C,0.708846362,0.56202454,0.061560947,0.345934368,46216052,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1,SVJMLYUFVDMUHP-XIFFEERXSA-N,s(+)-niguldipine hydrochloride,60602.0,609.2838859679999,6.018000000000007,111.01
-BRD-K32627105,C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c1cccc(c1)OCCO)C(=O)[C@@H]1CCCN1C2=O,1.028034779,1.069742914,1.008281278,1.048037771,46241447,C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1c1cccc(OCCO)c1,YRLUSHLMUCGGNV-QORCZRPOSA-O,"6-[[(3s,5s,6r,9s)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]amino]hexyl-trimethylazanium",23947000.0,515.3227968960899,1.7033000000000011,99.18
-BRD-K32982177,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)NC(=O)c1ccncc1,0.930907584,1.002256178,1.018364759,0.991711624,46400423,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)c3ccncc3)cc2CC1=O,BHVBZDPPPICQPL-ASHZAFPQSA-N,"n-[(2s,3s)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide",54614074.0,584.210483996,2.9427000000000003,129.14
-BRD-K96411295,CCS(=O)(=O)N1Cc2cc(nc(c2[C@H]1CCO)-c1cccc(c1)-c1ccncc1)C(=O)NCCOC,1.124478073,0.988823189,0.969323468,1.012460322,46429830,CCS(=O)(=O)N1Cc2cc(C(=O)NCCOC)nc(-c3cccc(-c4ccncc4)c3)c2[C@H]1CCO,HISLUEZGKSFRIL-HSZRJFAPSA-N,"(3r)-2-ethylsulfonyl-3-(2-hydroxyethyl)-n-(2-methoxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide",53299821.0,510.19369106,2.7756000000000016,121.72
-BRD-K73883424,OCc1ccc(cc1)CO[C@@H]1C[C@@H](C=C(O1)C(=O)N1CCN(CC1)Cc1ccccc1)c1ccc(cc1)Br,1.285066076,0.990379451,1.017541095,0.993753853,46676928,O=C(C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1,VXJGPQPIHWCJNM-OFSOJUDTSA-N,"[(2s,4s)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2h-pyran-6-yl]-[4-(phenylmethyl)-1-piperazinyl]methanone",16195740.0,576.162369636,5.216500000000005,62.24
-BRD-K54864501,C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12,0.996148915,1.02287951,1.01010547,0.949747681,46791825,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)OCc2cnnn2CCCC1=O,BDQCUWSGKZTQJJ-WZOHSFFVSA-N,"1-[[(8s,9s)-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea",44505850.0,508.279803632,3.119700000000001,112.82
-BRD-K15177088,COc1ccc(cc1)S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCN(CC2)c2ccccc2)O[C@H]1CO,0.867155064,1.015776387,0.990603167,0.963760244,46989106,COc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1,UERFKHYZZPVGCP-JRFVFWCSSA-N,"n-[(2r,3r,6s)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2h-pyran-3-yl]-4-methoxybenzenesulfonamide",54642137.0,501.193356712,1.3968999999999994,108.41
-BRD-K95150590,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1F)C#Cc1ccccc1F,1.244506534,0.976302684,0.984606861,1.057295811,47274342,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2F)Oc2ncc(C#Cc3ccccc3F)cc2C1=O,OJOLSOFMTSTYEP-UNVFRBQDSA-N,"2-fluoro-n-[[(2r,3s)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylbenzenesulfonamide",54626964.0,569.179598468,3.3004000000000016,100.04
-BRD-K41654775,ONC(=O)/C=C/c1cccc(c1)-c1cn(nn1)-c1ccc(cc1)C[C@@H]1N2CC(=C)[C@@H](/C=C/C=C)[C@@H]2[C@H](Cc2ccccc2)OC1=O,0.983117325,1.030743823,0.981829514,1.032847489,47377665,C=C/C=C/[C@@H]1C(=C)CN2[C@H]1[C@H](Cc1ccccc1)OC(=O)[C@@H]2Cc1ccc(-n2cc(-c3cccc(/C=C/C(=O)NO)c3)nn2)cc1,XSPIPNBFIIHNNI-YFOXPOERSA-N,,,613.2689046,5.130900000000005,109.58
-BRD-K74308617,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1)NC(=O)Cn1cnnn1,1.081313883,0.986495693,1.023400926,1.03411497,47381320,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cn3cnnn3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1,BGILZSNSTCEHEP-GQIGUUNPSA-N,"n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide",44483557.0,563.162073648,0.9140999999999996,159.84999999999997
-BRD-K64217486,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NC(=O)Nc1cccc2ccccc12,1.089795722,1.000764116,1.000025084,1.04923959,47396940,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1,PIPHTFJVYGOCFI-SQJKUQPUSA-N,"1-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea",54614244.0,644.266856,5.261920000000004,128.28
-BRD-K49687109,O[C@H]1COC[C@@H]2O[C@@H](CC[C@H]2N(C1)C(=O)C1CC1)CC(=O)NCc1ccncc1,1.000979788,1.13638874,1.003722152,1.027677454,47479524,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CC2)O1)NCc1ccncc1,NUQLFHMRZBUOFG-HCXYKTFWSA-N,"2-[(3r,6ar,8s,10ar)-1-(cyclopropanecarbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-(pyridin-4-ylmethyl)acetamide",54660537.0,403.210721028,0.6338000000000008,100.99
-BRD-K74477943,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)CC1CC1)NS(=O)(=O)c1c(noc1C)C,1.021178294,0.98859869,0.991889287,0.982077888,47546765,Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)CC1CC1)O2,PZAVBCBWTOAEAX-OBWXTZQISA-N,"n-[(2s,3s)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide",44202641.0,534.251205936,2.58304,125.20999999999998
-BRD-K40648657,OC[C@@H](Cc1ccccc1)NC(=O)C[C@@H]1CC=CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@H](Cc2ccccc2)NC1=O,1.043001768,1.014473712,0.996100811,0.995553091,47548811,O=C(C[C@@H]1CC=CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@H](Cc2ccccc2)NC1=O)N[C@@H](CO)Cc1ccccc1,QEHNZZOMPYGTJH-FDVDZDDFSA-N,,,715.3257507799999,5.240500000000004,143.06000000000003
-BROMPERIDOL,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,0.934005,0.362980375,1.023205119,0.400277538,47967558,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,RKLNONIVDFXQRX-UHFFFAOYSA-N,bromperidol,2448.0,419.089619296,4.534700000000004,40.540000000000006
-BRD-K38940967,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccncc1)NS(=O)(=O)c1cccs1,1.09188054,1.121577233,1.035404697,0.944707942,47979555,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)Oc2c(NS(=O)(=O)c3cccs3)cccc2C1=O,AIDNMMLWUKBAII-YYDVJCTNSA-N,"n-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]thiophene-2-sulfonamide",44499115.0,544.1814121240001,3.296000000000002,112.07
-BRD-K52146402,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)C1CCOCC1,0.965171184,1.027056817,1.005781215,1.104112794,48068041,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2c(NC(=O)C3CCOCC3)cccc2C1=O,UMMSFRUIVWDHNG-SVMVAKDDSA-N,"n-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]oxane-4-carboxamide",44491896.0,563.2413695240001,1.326000000000001,143.3
-BRD-K60726882,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)Cl)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cccs1,1.053331053,0.795923157,0.99584813,0.906055307,48195280,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1,AFXSLZWGBUPQNU-KJMNMTOCSA-N,"n-[(3r,9r,10r)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide",54617550.0,727.1822559840001,5.3185000000000064,142.55
-BRD-K61415682,COc1cccc(c1)S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC[C@@H]21)CC(=O)NCCCN1CCOCC1,0.853902216,1.023584746,1.015806135,1.041632067,48256862,COc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NCCCN4CCOCC4)CC[C@@H]32)c1,KOAYSPOFMXWQDS-BKXMBWNOSA-N,"2-[(3r,6as,8s,10as)-3-hydroxy-1-(3-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-[3-(4-morpholinyl)propyl]acetamide",54657888.0,541.245786208,0.2218000000000042,126.87
-ETEBENECID,CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1,1.00072,1.006807364,1.029211476,1.058931357,48293108,CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1,UACOQEQOBAQRDQ-UHFFFAOYSA-N,etebenecid,14604.0,257.07217896000003,1.4153000000000002,74.68
-BRD-K80013377,COC(=O)c1c(oc(c1C(=O)OC)C(=O)C)CC[C@@H](CO)NC(=O)N[C@H](Cn1cc(nn1)Cc1ccccc1)C(C)C,1.088549325,0.958217793,0.996257183,1.04953506,48380700,COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@H](Cn2cc(Cc3ccccc3)nn2)C(C)C)oc(C(C)=O)c1C(=O)OC,AFDSQBFVPTYHOD-RBBKRZOGSA-N,"dimethyl 2-acetyl-5-[(3s)-3-[[(2s)-1-(4-benzyltriazol-1-yl)-3-methylbutan-2-yl]carbamoylamino]-4-hydroxybutyl]furan-3,4-dicarboxylate",23836204.0,583.2642131440001,2.555200000000002,174.88
-BRD-K00375697,C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.963067084,0.976170692,1.008334589,0.980725474,48441053,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)S(=O)(=O)c1ccccc1,ZUCJYVPDHBVELS-PHAQOQMTSA-N,"1-[(3s,9s,10r)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea",54616969.0,734.29610544,6.465600000000008,137.51000000000002
-BRD-K44645649,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)CN1CCOCC1)C#Cc1cccc(c1)F,1.112859434,0.984551844,0.992550699,1.084610467,48576408,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@H]1CN(C)C(=O)CN1CCOCC1,KTODVLGNKLCUKS-LOYIFYEOSA-N,"n-[[(4r,5r)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-morpholin-4-ylacetamide",54621343.0,573.230885092,1.784700000000001,99.62
-BRD-K12906203,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)Cc1ccc(cc1)F)C#CCN(C)C,0.790024138,0.825693837,1.000307785,0.959686554,48586634,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(F)cc2)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O,PUVHXTGJDAXKBG-UZINWLIJSA-N,"(2r)-2-[(4s,5r)-8-[3-(dimethylamino)prop-1-ynyl]-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol",54623457.0,517.241055852,2.639400000000001,73.32
-BRD-K73053691,Cc1cc(cc(n1)C)-c1cccs1,1.017083199,1.00339634,1.017886971,0.924825877,48768644,Cc1cc(-c2cccs2)cc(C)n1,JOSMFZWOFQZEHO-UHFFFAOYSA-N,"2,6-dimethyl-4-(thiophen-2-yl)pyridine",3646787.0,189.061220352,3.426940000000002,12.89
-BRD-K80652607,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)Nc1ccccc1,1.087394388,0.933572384,0.951107011,0.930231324,48804866,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccccc3)c2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1,MKMSHMRQNRVEBK-IZVMNLJQSA-N,"1-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-phenylurea",54614147.0,584.26104026,5.701500000000005,94.14
-BRD-K86851656,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(cc2)Cl)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)F,1.036490568,0.947236781,1.016768045,1.053316582,48828640,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1,DSTWYPHAQLGFBR-GZZJDKGESA-N,"1-[(3r,9s,10s)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea",54616825.0,718.2603266479999,6.239300000000007,137.51000000000002
-BRD-K39482744,Cn1ncc2c(ncnc12)NCC=C,0.953962089,1.017129062,1.010733157,1.093171179,48933111,C=CCNc1ncnc2c1cnn2C,VTBQZNUIQOPPNO-UHFFFAOYSA-N,"1-methyl-n-(prop-2-en-1-yl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine",409421.0,189.101445352,0.9611999999999998,55.63
-BRD-K41784145,CN(C)C(=O)C[C@H]1O[C@H](CO)[C@H](NC(=O)C2CC2)C=C1,0.954627665,1.019948215,0.976934611,1.004546934,48964878,CN(C)C(=O)C[C@@H]1C=C[C@@H](NC(=O)C2CC2)[C@@H](CO)O1,RVDYDTGJGNSYQY-QJPTWQEYSA-N,"n-[(2s,3r,6r)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-3-yl]cyclopropanecarboxamide",54644758.0,282.157957184,-0.3245999999999995,78.87
-BRD-K15049086,COc1ccc(cc1)COC[C@]12NC(=O)N[C@@H]([C@H]2COC(=O)NCCCCCC(=O)NO)c2ccccc2O1,1.013801063,1.058907762,1.02767873,0.942217943,49068346,COc1ccc(COC[C@]23NC(=O)N[C@H](c4ccccc4O2)[C@H]3COC(=O)NCCCCCC(=O)NO)cc1,WRGVPPSUZSNSMR-DBTWGZIYSA-N,,,542.2376640479999,2.7628000000000013,156.48
-BRD-K18285571,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)C#N,0.85841146,1.108727158,0.961196694,1.015528504,49743943,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(=O)(=O)c1ccc(C#N)cc1,IWUIUQUZQCTJMH-NPPFBWRTSA-N,"4-cyano-n-[[(8s,9s)-6-[(2s)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-n-methylbenzenesulfonamide",44505376.0,504.21548912399993,0.9949800000000006,141.64999999999998
-BRD-K87080999,COc1ccc(cc1)C#Cc1ccc2c(c1)[C@@]1([C@@H]([C@@H]3N([C@H]([C@H](OC3=O)c3ccccc3)c3ccccc3)[C@@H]1c1ccc(cc1)OCCO)C(=O)NCC=C)C(=O)N2,1.220338021,1.067306127,0.990603641,0.968897504,49812714,C=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCO)cc2)[C@@]12C(=O)Nc1ccc(C#Cc3ccc(OC)cc3)cc12,GQTSDHBBWOAFCN-KPZMLMJYSA-N,"(3r,3'r,4's,6'r,8's,8'as)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-n-prop-2-enylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide",6729381.0,759.294450652,6.039300000000007,126.43
-BRD-K74506760,CC(C)C(=O)N1CC[C@H]2CN(CC(=O)N(C)C)S(=O)(=O)[C@@H]2CC1,0.954255839,1.003940188,1.000353214,1.032257974,50003775,CC(C)C(=O)N1CC[C@H]2CN(CC(=O)N(C)C)S(=O)(=O)[C@@H]2CC1,UJYINKBCRFAALI-QWHCGFSZSA-N,"2-[(3as,8ar)-6-(2-methylpropanoyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3h-[1,2]thiazolo[4,5-d]azepin-2-yl]-n,n-dimethylacetamide",125218460.0,345.172227344,-0.0167999999999974,78.0
-BRD-K99955233,COc1ccc(cc1)CN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)c1ccccc1,0.960640499,0.943239807,0.997495355,0.918106153,50024767,COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,RRRJJHOCKYLCQN-PQKZQXQFSA-N,"n-[(3r,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide",44618897.0,631.362136288,5.875000000000007,100.57
-BRD-K09737742,C[C@@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1ccc(cc1)-c1ccccc1,1.292344618,0.965572565,1.031499942,0.98977307,50081520,C[C@@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1ccc(-c2ccccc2)cc1,WXBAUTAQHJSXQF-FHLNUDKKSA-N,"1-[[(10s,11r)-13-[(2s)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-(4-phenylphenyl)urea",60185768.0,630.320605824,7.034100000000008,87.04
-BRD-K04657847,O[C@@H]1COC[C@H]2O[C@@H](CC[C@@H]2N(C1)S(=O)(=O)c1ccc(cc1)F)CC(=O)O,0.863485325,1.021963301,0.989447248,0.966457343,50114331,O=C(O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1,JVBXXOACVQIGOP-DARAHFNDSA-N,"2-[(3s,6as,8s,10as)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid",54658874.0,403.110101264,0.5983999999999992,113.37
-BRD-K55593432,COc1ccc(cc1)S(=O)(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC[C@H]21)CC(=O)NCCCN(C)C,0.937902642,1.057316428,0.971961346,0.970259992,50119220,COc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCCCN(C)C)CC[C@H]32)cc1,PEPANWLUJNSXQL-BZNRXQDOSA-N,,,499.23522152400005,0.4512000000000029,117.64
-BRD-K19736200,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@@H](C)CO)NS(=O)(=O)c1ccc(cc1)F,0.921397027,1.042019628,1.007371008,1.034989619,50135523,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C,SLFKXCCTUFBCPY-HHJKRLRDSA-N,"1-[[(2s,3r)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea",44503189.0,564.241784124,2.8253000000000013,128.28
-BRD-K45204654,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)C#N)C#Cc1ccccc1,1.05912191,0.9336686,0.999653505,0.982254624,50149886,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C#N)cc2)Oc2ncc(C#Cc3ccccc3)cc2C1=O,ZCUAAGAAVPCBRN-TYPXCFOJSA-N,"4-cyano-n-[[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-phenylethynyl)-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylbenzenesulfonamide",44492591.0,558.1936910600001,2.893880000000001,123.82999999999998
-BRD-K02133559,COc1ccc(cc1)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)c1ccncc1,0.949295705,1.005102171,1.056447787,0.912676418,50174035,COc1ccc(NC(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,WUUHLVLDCBBLAS-FMALNZMYSA-N,"n-[(3s,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide",44618809.0,661.347548844,5.301900000000006,142.56
-BRD-K29218471,CO[C@@H]1CN(C)C(=O)c2cc(ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)C1CCC1)NC(=O)c1cc(on1)C,0.966487809,1.014021056,1.072485261,1.14021572,50379438,CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@H]1C,CIPILBFPABOLFT-HOZJOUCCSA-N,"n-[(4r,7r,8s)-5-(cyclobutanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-1,2-oxazole-3-carboxamide",54637386.0,512.263484872,3.3680200000000013,114.21
-BRD-K79657514,CC(C)(C)[S@](=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1ccc(cc1)C#N)C(=O)NCCN1CCCCC1,1.133824431,1.017868277,1.05091281,0.776740849,50382006,CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCCN3CCCCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@@H]1CCO,TZEAMANOEIDNTF-IPKWWJLYSA-N,"(3s)-2-[(s)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-n-[2-(1-piperidinyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide",54649472.0,599.2930111720001,5.204280000000005,109.56
-BRD-K84693684,O[C@H]1COC[C@H]2O[C@@H](CC[C@@H]2N(C1)C(=O)Nc1ccc(cc1)Cl)CC(=O)NCCc1ccncc1,0.414027157,0.997768736,1.006438913,0.989772645,50410199,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NCCc1ccncc1,FBDAABQSIPDTIW-WZYRSQIMSA-N,"(3r,6as,8s,10as)-n-(4-chlorophenyl)-3-hydroxy-8-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54658500.0,502.1982977720001,2.6252000000000004,113.02
-BRD-K37263685,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1)NC(=O)Nc1cccc2ccccc12,0.917743865,1.037543743,0.983608547,0.978434751,50515926,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1,CRINWISNWGRUMB-GGJMMHKRSA-N,"1-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-naphthalen-1-ylurea",44486475.0,622.1919768080002,5.0861000000000045,128.28
-BRD-K51702649,C[C@@H]1CCCCO[C@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)Cl,1.068130477,0.975706998,0.977758561,1.024415899,50587326,C[C@@H]1CCCCO[C@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1,NUAKBWXMSMHBBB-GJFGOQOUSA-N,"1-[[(3r,9s,10s)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-cyclohexyl-1-methylurea",44503638.0,706.3166986519999,5.910400000000006,137.51000000000002
-BRD-K14570970,C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)Cl,1.040512501,0.990410365,0.984773496,1.011395281,50674489,C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1,FLBHXJCYMARYBO-LLGFUMIMSA-N,"4-chloro-n-[[(8r,9s)-6-[(2s)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-n-methylbenzenesulfonamide",44495433.0,513.181267804,1.7767,117.86
-BRD-K16583778,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cccs1,0.985865367,0.992886303,1.011915776,0.991227316,50768922,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1,IELFLNMYHKZCGM-WYOWBBOASA-N,"1-[[(3r,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea",54615611.0,722.2807918120001,6.661500000000008,137.51000000000002
-BRD-K30495040,COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO)NS(=O)(=O)c1ccccc1,1.013578786,0.959378841,1.02122574,0.983184004,50777732,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1,OUZPUKULBVTKKY-KERYWQKISA-N,"n-[[(2r,3s)-9-(benzenesulfonamido)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-n-methylbenzenesulfonamide",44504066.0,631.202207144,2.9657,142.54999999999998
-BRD-K97784727,C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cn(cn1)C,1.061621819,1.017282007,1.028612369,0.947444158,50939425,C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1,DKIVYPZVYUOSIP-ZUHGBKBGSA-N,"1-[[(3s,9s,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea",54615453.0,738.3022534400001,5.199100000000005,155.33000000000004
-BRD-K33635206,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)CC(=O)N(C[C@@H](C)[C@@H](CN(C)Cc1ccc(cc1)-c1ccccc1)O2)[C@@H](C)CO,0.883127149,0.926503288,0.969180183,0.919721814,51069532,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccc(-c4ccccc4)cc2)O3)cc1,RZMKFQMJULYPIX-IGHHUVOLSA-N,"n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide",44497213.0,657.287257096,5.444000000000006,108.41
-BRD-K81813927,COc1cc2c(cc1OC)CN(CC2)C(=O)[C@H]1[C@H]2N([C@@H]([C@@H](OC2=O)c2ccccc2)c2ccccc2)[C@@H](c2ccc(cc2)O)[C@]11C(=O)Nc2ccccc21,1.00948548,0.906241327,1.000731093,1.004541415,51115899,COc1cc2c(cc1OC)CN(C(=O)[C@H]1[C@@H]3C(=O)O[C@@H](c4ccccc4)[C@@H](c4ccccc4)N3[C@@H](c3ccc(O)cc3)[C@]13C(=O)Nc1ccccc13)CC2,XSLAKCDQFXHWHL-KTDJTCJASA-N,"(3s,3's,4'r,6's,8'r,8'ar)-8'-[(6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl)-oxomethyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione",6729775.0,721.278800588,6.265300000000007,117.64
-BRD-K72093555,O[C@H]1Cc2c(cc(c(c2O[C@@H]1c1ccc(c(c1)O)O)[C@@H]1[C@@H](O)[C@H](Oc2cc(cc(c21)O)O)c1ccc(c(c1)O)O)O)O,0.662697995,0.991177918,0.986383858,0.955695631,51124445,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,XFZJEEAOWLFHDH-UKWJTHFESA-N,procyanidin b1,11250133.0,578.142426272,2.995000000000004,220.76
-BRD-K03599766,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)NC(=O)C1CCOCC1,0.962922981,0.967402976,1.02538412,1.115041339,51145330,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2,LWKACWSSJQZAMU-UYXZNNOOSA-N,"n-[(2s,3r)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide",44492975.0,582.268964176,3.164400000000001,138.9
-BRD-K73352429,COC(=O)C(CC#Cc1ccc2c(c1)[C@]1([C@H]([C@H]3N([C@@H]([C@@H](OC3=O)c3ccccc3)c3ccccc3)[C@H]1c1ccccc1OCCO)C(=O)N1CCc3cc(c(cc3C1)OC)OC)C(=O)N2)C(=O)OC,1.12459493,0.934301953,0.987967997,1.023221989,51245331,COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](c2ccccc2OCCO)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)N1CCc2cc(OC)c(OC)cc2C1)C(=O)OC,QBISYUROHDJWJO-QCOPDGHJSA-N,"dimethyl 2-[3-[(3s,3's,4'r,6's,8'r,8'ar)-8'-(6,7-dimethoxy-3,4-dihydro-1h-isoquinoline-2-carbonyl)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate",6729247.0,933.347274072,5.634600000000006,179.47
-BRD-K83929831,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NS(=O)(=O)c1cccs1,0.896652408,0.934062855,0.965477262,0.999241087,51369298,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,IMPBBHMDJCWLCX-YTZAWJCFSA-N,"n-[(2r,3r)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-2-thiophenesulfonamide",44492440.0,611.108218452,5.207800000000005,99.17999999999998
-BETULINIC ACID,C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,0.926875,1.08787905,1.003597157,0.846675321,51448493,C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,QGJZLNKBHJESQX-UHFFFAOYSA-N,"9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid",2371.0,456.360345396,7.089500000000009,57.53
-BRD-K93281809,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1c(noc1C)C,1.096057607,0.999068209,0.990715209,0.905430382,51694185,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc(C(F)(F)F)cc1)OCCCC[C@@H](C)O2,DJCIIHJEQUSOOT-JTBGFZTISA-N,"1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3r,9r,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea",44619884.0,703.3556689159999,6.881740000000009,129.4
-BRD-K36690817,C[C@H]1CCCCO[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)F,0.87677668,0.988945429,0.999589879,1.077969808,52184091,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O,HLACSLXCJWOJFV-KMWYLJRQSA-N,"1-[[(3s,9r,10s)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea",44618119.0,734.314949064,6.7391000000000085,137.51000000000002
-BRD-K12147157,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1)NS(=O)(=O)C,0.974030516,1.0641651,1.069168722,0.905666003,52256609,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1,USXGKEVFTKTHIG-PMAPCBKXSA-N,"1-[[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea",44486901.0,518.219905808,2.3710000000000004,128.28
-BRD-A90558273,CO[C@@H]1[C@@H](C)O[C@@H](C[C@@H]1O)O[C@@H]1[C@@H](C)O[C@@H](C[C@@H]1O)O[C@@H]1[C@@H](C)O[C@@H](C[C@@H]1O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2C[C@@H](O)[C@@]2(C)[C@@H](CC[C@@]32O)C2=CC(=O)OC2)C1,0.846898105,0.579632535,0.803527555,0.118993202,52301892,CO[C@H]1[C@@H](O)C[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@H]3[C@@H](O)C[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@H]6[C@@H]5C[C@@H](O)[C@@]5(C)[C@H](C7=CC(=O)OC7)CC[C@@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C,IYJMSDVSVHDVGT-TXJKVSNJSA-N,,,794.445256792,2.872200000000003,192.06
-BRD-K43965708,ONC(=O)CCc1cn(nn1)-c1ccc(cc1)C[C@@H]1N2CC(=C[C@@H]2[C@H](Cc2ccccc2)OC1=O)/C=C/C1CC1,0.843766588,1.040616177,1.011321841,0.995299928,52354722,O=C(CCc1cn(-c2ccc(C[C@H]3C(=O)O[C@@H](Cc4ccccc4)[C@H]4C=C(/C=C/C5CC5)CN43)cc2)nn1)NO,KLMDXRAQTVTIDO-ULNSLHSMSA-N,,,539.253254536,3.3613000000000017,109.58
-BRD-K08714771,CC(=O)NCc1nccc(n1)N1CCCC1,1.039298673,0.992875602,0.986719878,1.001220934,52368894,CC(=O)NCc1nccc(N2CCCC2)n1,JGTBYVKMZKJOSS-UHFFFAOYSA-N,n-((4-(pyrrolidin-1-yl)pyrimidin-2-yl)methyl)acetamide,73167995.0,220.132411132,0.7128999999999996,58.120000000000005
-BRD-K83873003,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)NC1CCCCC1,1.000309289,1.007168344,1.004538994,0.98688259,52517242,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O1,XGLSMMGHXCTLET-MRHQGJBWSA-N,"1-[(3r,9s,10s)-9-[[benzyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-cyclohexylurea",44502233.0,622.409420828,6.068300000000006,103.37
-BRD-K11617328,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(cc2)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCCCCC(=O)Nc1ccccc1N,1.209665297,0.972788627,1.019039254,0.896216456,52552039,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O1,CQNATDWEOROODB-HYZIGPPZSA-N,"n'-(2-aminophenyl)-n-[(3r,9s,10s)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide",44507445.0,797.3833629719999,6.051800000000005,180.6
-BRD-A54350043,CNc1ccc(cc1)C(=O)C[C@@H](O)CC[C@@H](C)[C@H]1OC(=O)C[C@@H](O)CC(=O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@]2(O)C[C@@H](O)[C@@H]([C@@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C\C=C/C=C\C=C/C=C\C=C/C=C\[C@@H]1C)O2)C(=O)OC,0.894651555,1.030566143,0.996773865,0.961910774,52644364,CNc1ccc(C(=O)C[C@@H](O)CC[C@@H](C)[C@H]2OC(=O)C[C@@H](O)CC(=O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@]3(O)C[C@@H](O)[C@H](C(=O)OC)[C@@H](C[C@@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)/C=C\C=C/C=C\C=C/C=C\C=C/C=C\[C@@H]2C)O3)cc1,GVEVTKSEPQUIJA-MSNZMBLMSA-N,,,1140.598128596,2.834300000000006,354.78
-BRD-K76239044,C[C@H]1CCCCO[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1c(noc1C)C,1.095205326,0.974526614,1.002315715,1.050252077,52689379,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(C(F)(F)F)cc1)OCCCC[C@H](C)O2,DJCIIHJEQUSOOT-ZXGVZLNTSA-N,"1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3s,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea",54616394.0,703.3556689159999,6.881740000000009,129.4
-BRD-K66627178,COC(=O)[C@H](Cc1ccccc1)N1CC(=C)[C@@H](/C=C/C=C)[C@@H]1[C@@H](O)CCn1cc(nn1)-c1ccc(s1)C(=O)NO,1.081445305,1.03247753,1.0028772,1.055131439,52705491,C=C/C=C/[C@@H]1C(=C)CN([C@@H](Cc2ccccc2)C(=O)OC)[C@H]1[C@@H](O)CCn1cc(-c2ccc(C(=O)NO)s2)nn1,CEJHPGRFKPBISU-VHENIMGFSA-N,,,563.2202401560002,3.2597000000000014,129.81
-BRD-K70359724,COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@@H]([C@@H](OC3=O)c3ccccc3)c3ccccc3)[C@H]2c2ccccc2OCCO)C(=O)N2CCc3cc(c(cc3C2)OC)OC)c2ccccc21,1.155671097,0.949276141,0.993084773,1.017210699,52712782,COCCOC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](c1ccccc1OCCO)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCc2cc(OC)c(OC)cc2C1,OAXTWRPUYQFLBL-MUHOADMWSA-N,"2-methoxyethyl (3s,4r,6s,7s,8r,8ar)-8-(6,7-dimethoxy-3,4-dihydro-1h-isoquinoline-2-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate",6732528.0,867.3367093880001,6.108300000000007,153.61
-BRD-A99454881,CC(C)c1ccc2c(c1)[C@H](O)[C@H](N)CCO2,1.043105306,1.026339968,0.992167122,1.019670263,52768410,CC(C)c1ccc2c(c1)[C@H](O)[C@H](N)CCO2,IWSPSJWDEPDMDH-YPMHNXCESA-N,"(4r,5s)-4-amino-7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol",94985824.0,221.141578848,1.9532,55.48
-BRD-K79192008,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)F,1.270353462,0.761186211,1.004594309,0.934036122,52976210,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C1=O,ARFKGFRAUCNRKJ-FBTROWELSA-N,"1-[(3s,9r,10s)-9-[[benzyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea",54616779.0,634.3530488239999,6.397200000000008,103.37
-BRD-K33742430,CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+](=O)[O-],0.802440309,1.067189247,1.036541283,0.926776084,53011976,CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1,PXKHGMGELZGJQE-ILBGXUMGSA-N,chloramphenicol palmitate,443382.0,560.2419924239999,6.941200000000008,118.77
-BRD-K90286042,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1c(noc1C)C)NS(=O)(=O)C,1.014219121,1.071797022,0.975702492,1.036630009,53062960,Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NS(C)(=O)=O)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C,JCWRPDFTTFTTTL-WIEQDCTASA-N,"n-[[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-n,3,5-trimethyl-1,2-oxazole-4-sulfonamide",54614325.0,558.181806048,1.1326400000000003,159.35
-BRD-K31138600,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)Nc1ccc2c(c1)OCO2,1.029343412,1.033983894,0.98214577,1.04166607,53415154,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C1=O,VTWWFCBSVBCWKT-BTOMHAHJSA-N,"1-[[(2s,3s)-10-(1,3-benzodioxol-5-ylcarbamoylamino)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea",44498883.0,639.2692985240002,5.596500000000005,141.7
-BRD-K00004677,C[C@@H]1O[C@H](O)[C@@H](F)[C@H](O)[C@@H]1O,1.081538542,0.960248363,1.017750631,1.015339561,53875414,C[C@@H]1O[C@H](O)[C@@H](F)[C@H](O)[C@@H]1O,IRKXGKIPOMIQOD-QYESYBIKSA-N,2-deoxy-2-fluoro-beta-l-fucopyranose,446098.0,166.064137052,-1.2166,69.92
-BRD-K58522174,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)c1ccccc1)NC(=O)Nc1cccc2ccccc12,0.833243634,0.949188172,0.991716537,1.025719079,53924567,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2O[C@H]1CN(C)S(=O)(=O)c1ccccc1,HUDUVKMKCCQJSX-JWUQWVJQSA-N,"1-[(2r,3r)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea",44494210.0,616.235555872,5.024600000000005,128.28
-BRD-K68737064,Cc1ccc(cc1)S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO,0.952727178,1.0194026,1.000338134,1.006918897,54001787,Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NCCN3CCCCC3)O[C@H]2CO)cc1,VUOOERVJSWLFKU-JBACZVJFSA-N,"2-[(2r,3s,6r)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2h-pyran-6-yl]-n-[2-(1-piperidinyl)ethyl]acetamide",54639037.0,451.214092156,0.950020000000001,107.97
-BRD-K58008567,CS(=O)(=O)N1CCn2cc(nc2C1)Cn1cccn1,1.033007331,1.039990724,0.99650535,1.0203028,54145967,CS(=O)(=O)N1CCn2cc(Cn3cccn3)nc2C1,MMJXHYRHZOQMFG-UHFFFAOYSA-N,"7-methylsulfonyl-2-(pyrazol-1-ylmethyl)-6,8-dihydro-5h-imidazo[1,2-a]pyrazine",97382091.0,281.09464572,-0.0969000000000006,73.02000000000001
-BRD-K80628769,COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)NC(C)C,1.028531495,0.980347962,0.982663038,0.980277343,54164618,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,JGIBJYQNCNXNQF-MHPIHPPYSA-N,"1-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea",44486101.0,562.246120556,2.765900000000001,137.51
-BRD-K77610495,CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,1.082610366,1.003749565,1.05083756,0.986270199,54231843,CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,AOTRIBPOUHMAAI-OTPAQWSUSA-N,"n-[[(4r,5r)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylpyridine-3-carboxamide",54625788.0,513.2297422199999,3.020000000000002,100.04
-BRD-K08368272,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)NC(=O)CCN1CCOCC1,1.006116202,1.041051174,0.997470376,0.946838936,54451782,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)CCN3CCOCC3)cc2C1=O,TVSKJTJGUYONLO-OREGWCPLSA-N,"n-[(2s,3s)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-morpholin-4-ylpropanamide",44202118.0,588.26177062,1.8882000000000003,128.72
-BRD-K07377083,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccccc1,1.042274468,1.031882331,1.003804823,0.986367522,54456636,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O1,RRHYKNCKICERSZ-SEAFADMZSA-N,"4,4,4-trifluoro-n-[[(3r,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(phenylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylbutanamide",44503674.0,650.32911982,5.927000000000007,120.44000000000004
-BRD-K33905209,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1c(noc1C)C)NC(=O)NC1CCCCC1,1.017630419,1.052498643,0.993694507,0.953146369,54517404,Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C,JWBUATZCGKEOBS-ANSQWYIGSA-N,"1-cyclohexyl-3-[(2r,3s)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea",44504340.0,605.288319716,3.215340000000001,154.31
-BRD-K56525823,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)Cc1ccccc1)OCCCC[C@@H](C)O2)[C@H](C)CO,1.067856239,1.072582751,1.018714988,1.060414527,54641786,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccccc1)OCCCC[C@@H](C)O2,SIHQACFNVCTPOW-YSRRZRNESA-N,"1-[(3r,9s,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea",44485097.0,582.3781207000001,5.144000000000006,103.37000000000002
-BRD-K29242326,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)Cc1ccccc1)-c1cncnc1,1.020261748,1.009079926,1.005079427,1.170682903,54719174,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O,LQAOJDLPUWWIJF-WZOHSFFVSA-N,"n-[[(4s,5s)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-phenylacetamide",54619468.0,524.209341124,2.6133000000000006,112.93
-BRD-K69778918,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1)NS(=O)(=O)c1cn(cn1)C,0.935441311,1.023292114,0.987327473,1.048726109,54815778,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1,SQANZAVMOAZEAQ-NPPFBWRTSA-N,"n-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methylimidazole-4-sulfonamide",44502647.0,611.1542113959999,1.7520999999999998,151.14
-BRD-K43273469,COc1ccc(cc1)CN(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)CCC(F)(F)F,1.072520588,1.025104865,0.991267782,1.025689985,55051518,COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)CCC(F)(F)F)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,PBMALKHQNFBMQF-HSFWNXDSSA-N,"4,4,4-trifluoro-n-[(3s,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide",44620195.0,651.349520916,5.903700000000007,100.57
-BRD-K96451712,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@H](C)CO)NS(=O)(=O)c1ccc(cc1)Cl,0.937367308,1.076758902,1.021663659,1.113914496,55181309,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C,HQJOFRMQAQJUMZ-MPCDZSKCSA-N,"1-[[(2s,3r)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea",44504617.0,580.212233584,3.3396000000000017,128.28
-BRD-A24122750,NC[C@@H](CS(=O)(=O)O)c1ccc(cc1)Cl,1.073021194,1.006356117,0.996549738,1.031022696,55430386,NC[C@@H](CS(=O)(=O)O)c1ccc(Cl)cc1,JYLNVJYYQQXNEK-QMMMGPOBSA-N,(2s)-3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid,57453816.0,249.022641924,1.2701000000000002,80.39
-BRD-K79709959,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)Nc1cccc2ccccc12,1.290312019,0.921162134,0.984000279,1.042560999,55639869,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2,MDVGURPVGABTFV-QYUJLGCLSA-N,"1-[(2r,3r)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea",44486471.0,610.2791349360001,5.564600000000006,112.6
-BRD-K03938428,OC[C@@H]1O[C@H](CC(=O)N2CCC(CC2)Cc2ccccc2)C=C[C@@H]1NS(=O)(=O)c1ccc(cc1)F,1.045367014,1.023560554,1.026578074,0.936720046,55786987,O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCC(Cc2ccccc2)CC1,DIJDXEWYCGKGMN-HVCNVCAESA-N,"n-[(2r,3s,6r)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-3-yl]-4-fluorobenzenesulfonamide",54643648.0,502.193771312,2.6599000000000004,95.94
-BRD-K32977089,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Cc1ccccc1,0.981093405,0.943511938,0.991613671,1.010955905,56072095,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O1,RDAHFVIJOJWVJK-YLLWZLIASA-N,"n-[[(3r,9r,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[(2-phenylacetyl)amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylbenzamide",44617485.0,629.3464862239999,5.4355000000000055,108.41000000000004
-ANTIMYCIN A (A1 shown),CCCCCC1C(=O)OC(C)C(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1OC(=O)CC(C)C,1.0995,0.733392596,0.977149528,1.076847453,56190090,CCCCCC1C(=O)OC(C)C(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1OC(=O)CC(C)C,ZVYMCLIDNNTNCL-UHFFFAOYSA-N,"[3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] 3-methylbutanoate",2204.0,534.2577307959999,3.090300000000001,157.32999999999998
-BRD-K57793644,CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)NC1CCCCC1,0.837251803,1.017356848,1.003653637,0.970128743,56193768,CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C,LRVFOUUFOYKUDK-RNHFSVANSA-N,"1-[[(2r,3r)-9-(cyclohexylcarbamoylamino)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea",44618349.0,531.34206954,3.3396000000000017,123.24
-BRD-K02088995,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)Nc1ccc2c(c1)OCO2,0.877148858,0.958211676,0.995404633,1.009051966,56628823,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C1=O,PKQAAOKAAVIVOG-KZFQQWRHSA-N,"n-(2-aminophenyl)-4-[[[(2r,3s)-10-(1,3-benzodioxol-5-ylcarbamoylamino)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide",44506694.0,694.3114976840002,5.245900000000003,167.71999999999997
-BRD-K34273248,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)Cl)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)NC1CCCCC1,1.020423902,0.985469744,1.005644531,0.990143316,56657441,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O1,GMPDOAWJACCWOW-PIMCHDTMSA-N,"1-[(3r,9r,10r)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-cyclohexylurea",54617511.0,706.3166986519999,5.910400000000005,137.51000000000002
-BRD-K65091638,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccccc1)NC(=O)C1CCOCC1,1.044938157,0.984909471,0.991697861,0.998491561,56783682,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)C(=O)Nc1ccccc1,IYGBQUVMLPQVEK-RNHFSVANSA-N,"n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(phenylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]oxane-4-carboxamide",44489120.0,538.279134936,3.435700000000001,120.44
-BRD-K50315405,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1OC)[C@H](C)CO2,0.936543488,0.982708389,1.005989193,0.97242401,56787453,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1OC)[C@H](C)CO2,PWYLLXJABFYBFY-OUDXUNEISA-N,"2-methoxy-n-[(4r,7s,8s)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide",54633755.0,513.2838859679999,3.2863000000000016,89.57000000000001
-BRD-K39208191,COc1ccc(c(c1)OC)CN(c1ncns1)S(=O)(=O)c1ccc(c(c1)C#N)Oc1c(cc(cc1-c1ccnn1C)F)F,1.189772111,1.066580546,1.078480799,0.953714862,56810382,COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(Oc3c(F)cc(F)cc3-c3ccnn3C)c(C#N)c2)c(OC)c1,RADKCVOPXXHULZ-UHFFFAOYSA-N,,,624.106116244,5.293480000000004,132.46
-BRD-K67806255,CNC[C@@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NS(=O)(=O)c1cn(cn1)C,1.021197968,0.946516216,0.998486959,1.070172725,56867047,CNC[C@@H]1Oc2c(NS(=O)(=O)c3cn(C)cn3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C,KOTZITAVGRXIOH-ZQIUZPCESA-N,"n-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-1-methylimidazole-4-sulfonamide",44487382.0,451.1889400280001,0.6604,125.79
-BRD-A39287859,COC(=O)[C@@H](Cc1ccccc1)N[C@H](/C=C/C1CC1)[C@@H](O)CCn1cc(nn1)-c1ccc(s1)C(=O)NO,0.880288174,0.752179744,0.991951206,0.91068948,56942550,COC(=O)[C@@H](Cc1ccccc1)N[C@H](/C=C/C1CC1)[C@@H](O)CCn1cc(-c2ccc(C(=O)NO)s2)nn1,SQEQVRRCBCJPQX-SJBKTWHCSA-N,,,525.2045900920001,2.5852999999999997,138.6
-BRD-K31918854,C[C@H]1CCCCO[C@@H](CN(C)C(=O)NC2CCCCC2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccccc1,0.903917004,1.02381613,1.015068654,1.016097528,57027207,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)C(=O)NC1CCCCC1,GMEGJYXBEABPFN-ZLFFOLKFSA-N,"1-[[(3s,9r,10r)-16-(benzenesulfonamido)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-cyclohexyl-1-methylurea",44620853.0,672.355671004,5.257000000000005,137.51000000000002
-BRD-K15647605,COc1ccc(cc1)CN(C)C[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)C1CC1,0.924152631,1.121091014,1.015406156,0.922945124,57056213,COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)C4CC4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1,WOHYWJSEENQCMJ-DVHCVUMVSA-N,"n-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide",44493558.0,509.288971348,3.3247000000000018,91.34
-BRD-K32983008,CN(C)CCCNC(=O)C[C@@H]1CC[C@@H](NC(=O)Nc2c(noc2C)C)[C@H](CO)O1,0.967395608,1.072594451,0.987647309,1.03006323,57116540,Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@H]1CO,BTLHSRCDNJLGMU-XHSDSOJGSA-N,"n-[3-(dimethylamino)propyl]-2-[(2s,5r,6r)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetamide",54641009.0,411.248169156,0.7794400000000015,128.96
-BRD-K38175895,C[C@H]1CCCCO[C@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,1.035744609,0.893670883,0.914205685,1.046770057,57153889,C[C@H]1CCCCO[C@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1,MJLMJXYCUJDZRA-DXCNDIKUSA-N,"3-cyclohexyl-1-[[(3s,9s,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea",44619669.0,719.3869690439999,7.119000000000008,132.47000000000003
-BRD-K71835595,C[C@@H](O)C#Cc1cnc2c(c1)C(=O)N(C[C@@H](C)[C@H](CN(C)Cc1cncnc1)O2)[C@@H](C)CO,1.023504659,1.009864354,0.982144209,0.990472607,57197812,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@H]1CN(C)Cc1cncnc1,FJAMWUVIMKXWOJ-FOUBCARRSA-N,"(2r,3r)-8-[(3r)-3-hydroxybut-1-ynyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-6-one",54630280.0,453.237604472,0.9559999999999996,111.91
-BRD-K82895246,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccccc1)NC(=O)CCCCCC(=O)Nc1ccccc1N,1.246224717,0.968643512,1.001011995,1.022269858,57243190,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)cc2C1=O,FYUDBAMLWPXVFL-RLYJWURVSA-N,"n'-(2-aminophenyl)-n-[(2s,3s)-2-[[benzyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]heptanediamide",44202052.0,629.357719604,5.148600000000004,137.23
-BRD-K92596342,Cn1nccc1CNC(=O)c1ccnn1C,1.036178484,1.028773912,0.999138269,0.992046752,57702848,Cn1nccc1CNC(=O)c1ccnn1C,LWQDQVGNVLDRDR-UHFFFAOYSA-N,1-methyl-n-[(1-methyl-1h-pyrazol-5-yl)methyl]-1h-pyrazole-5-carboxamide,844027.0,219.112010036,0.0835999999999999,64.74000000000001
-BRD-K99081154,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)CCCCCC(=O)Nc1ccccc1N,0.961364668,1.019575136,1.026662011,0.907962992,57723766,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1,KXWRGXLXIQTPBT-AFKLWXAFSA-N,"n'-(2-aminophenyl)-n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]heptanediamide",44506244.0,683.31011778,3.0708,189.19000000000003
-BRD-K17344836,O[C@H]1COC[C@@H]2O[C@@H](CC[C@H]2N(C1)C(=O)c1ccncc1)CC(=O)NC1CCC1,0.92497702,1.016890694,1.017580532,0.994949683,57788626,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NC1CCC1,CTCPSWIUXSZTMR-HCXYKTFWSA-N,"2-[(3r,6ar,8s,10ar)-3-hydroxy-1-(pyridine-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-cyclobutylacetamide",54658422.0,403.210721028,0.8898999999999995,100.99
-BRD-K26729580,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccccc1)NC(=O)CCN1CCOCC1,1.052702873,1.013286364,1.019416213,1.049060875,58022153,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ccc(NC(=O)CCN3CCOCC3)cc2CC1=O,MAUJYIDEQWZTKI-CTVOUCONSA-N,"n-[(2s,3s)-2-[[benzyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-morpholin-4-ylpropanamide",54614140.0,552.331170508,2.628400000000002,94.57999999999998
-BRD-K42003377,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.956585108,0.994404919,0.997774355,0.983578082,58121186,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1,KYFLYNQDFVRDAK-BMIZSLGGSA-N,"1-[[(3r,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea",44503431.0,781.32740348,8.327600000000006,132.47000000000003
-BRD-K34885645,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NS(=O)(=O)c1cn(cn1)C,1.233609045,1.022567056,1.065700002,0.993312678,58150357,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1,CQTMRYBSHCQYHQ-IQLGONJTSA-N,"n-(2-aminophenyl)-4-[[[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-10-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide",44506580.0,675.2839030320001,3.4075000000000006,172.12
-BRD-K76175734,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)C1CCOCC1,0.994043143,1.036009302,1.065723263,0.949767223,58495084,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2c(NC(=O)C3CCOCC3)cccc2C1=O,NQBSYXGUJZNUSC-VKIDHGPPSA-N,"n-[(2r,3s)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide",44486236.0,553.278800588,3.132500000000001,109.8
-BRD-K24108379,CN1C[C@@H]2CN(C[C@@H]2c2ccccc21)C(=O)CO,0.952651713,0.980063032,0.980771669,1.019025941,58699831,CN1C[C@@H]2CN(C(=O)CO)C[C@@H]2c2ccccc21,VIQRZJSEUNQGBQ-PWSUYJOCSA-N,"1-[(3ar,9bs)-5-methyl-3,3a,4,9b-tetrahydro-1h-pyrrolo[3,4-c]quinolin-2-yl]-2-hydroxyethanone",125221952.0,246.136827816,0.6706999999999999,43.78
-BRD-K78685075,CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CCC(F)(F)F)[C@@H](C)CO2,1.033529162,1.003132572,0.997482267,0.917462182,58775312,CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CCC(F)(F)F)[C@@H](C)CO2,QTXSGNVPDCTZEW-GQIGUUNPSA-N,"n-[(4s,7r,8s)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide",54631685.0,509.217126848,3.2066000000000017,88.18
-BRD-K39655484,C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)NC1CCCCC1,1.139653438,0.963016442,0.982596579,1.0015096,58783699,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccccc1,QSGPOPCSEJFVKO-ZLFFOLKFSA-N,"1-[(3s,9r,10r)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-cyclohexylurea",44620094.0,672.355671004,5.257000000000005,137.51000000000002
-BRD-K33923374,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)Cn1cnnn1,1.088898876,1.001079604,0.982828414,1.0650832,58857525,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2,XAIKITABNJLTPO-UDCNLSRBSA-N,"n-[(2r,3r)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide",44503303.0,565.2648818399999,1.3215,144.17000000000002
-BRD-K44158881,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)CC1CCOCC1)C#Cc1cccc(c1)F,1.090612879,1.004355399,1.010418966,1.008275099,58935279,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3cccc(F)c3)cnc2O[C@@H]1CN(C)CC1CCOCC1,ZDHAPNUDEOSPDM-PBDKAQRYSA-N,"(2s,3r)-8-[2-(3-fluorophenyl)ethynyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-6-one",46903563.0,509.268984852,3.1990000000000016,75.13
-BRD-K12560536,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NC(=O)Cc1cn(c2ccccc12)C,1.040837162,0.965347582,1.000935508,0.992145873,58952000,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,HTBVGGFTFZKUKZ-SOTYFPCESA-N,"n-[(2s,3r)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide",44501896.0,650.24266112,5.947300000000007,87.03999999999999
-BRD-K64257929,CNC[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@@H](C)CO)C#CCN(C)C,1.037665301,1.064892234,1.011961649,1.00388937,58952637,CNC[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,YIDCJSIMEGPZQS-GJYPPUQNSA-N,"(2s)-2-[(4r,5r)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol",54621647.0,409.203527472,0.5877000000000012,82.11
-BRD-K87544517,OC(=O)c1ccc2nncn2c1,0.931737026,0.989255217,0.985459672,0.998385259,58965897,O=C(O)c1ccc2nncn2c1,GWQOULMRAFJVRD-UHFFFAOYSA-N,"(1,2,4)triazolo(4,3-a)pyridine-6-carboxylic acid",44558558.0,163.0381764,0.4274999999999999,67.49
-BRD-K90934902,OC[C@@H]1O[C@@H](CC(=O)NCCCN2CCOCC2)C=C[C@@H]1NC(=O)C1CCC1,1.157521562,0.962808379,1.022294176,1.132418961,59001601,O=C(C[C@H]1C=C[C@H](NC(=O)C2CCC2)[C@H](CO)O1)NCCCN1CCOCC1,AGYKQGZRDSIEQP-SQNIBIBYSA-N,"n-[(2r,3s,6s)-2-(hydroxymethyl)-6-[2-[3-(4-morpholinyl)propylamino]-2-oxoethyl]-3,6-dihydro-2h-pyran-3-yl]cyclobutanecarboxamide",54639235.0,395.242021156,-0.1841999999999966,100.13
-BRD-K46488010,CC(C)(C)[C@H]1COC(=O)[C@H](CC=CC[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1)NC(=O)OCC1c2ccccc2-c2ccccc21,0.936249098,0.989085227,1.004576934,1.071925697,59207262,CC(C)(C)[C@H]1COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CC=CC[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1,GVBMGEKRPSHUTC-XLMXBXQPSA-N,,,681.341400844,5.0439000000000025,143.06
-BRD-K64421712,CCNc1nc(nc(n1)N(C)C)OCC=C,0.952918993,1.009108431,1.008036321,1.06070318,59244443,C=CCOc1nc(NCC)nc(N(C)C)n1,YLPXTWZBVCWCDF-UHFFFAOYSA-N,"n4-ethyl-n2,n2-dimethyl-6-(prop-2-en-1-yloxy)-1,3,5-triazine-2,4-diamine",2055870.0,223.143310164,0.9341999999999996,63.17
-BRD-K17233487,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)NC(=O)CCC(F)(F)F,0.997656734,0.883593204,0.96522173,0.958891298,59331252,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1,CBULECKJAZQIBE-YDIMBITNSA-N,"n-[(2s,3r)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide",44489238.0,585.212041468,3.4373000000000014,116.25
-BRD-K65237877,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NS(=O)(=O)c1ccc(cc1)Cl,1.064651888,0.988037323,1.020536863,0.988808464,59674723,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1,SSXRUGOYQUCVMG-IUKKYPGJSA-N,"n-[[(2s,3s)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide",44492953.0,625.143168044,2.4151000000000007,151.14
-BRD-K25051438,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)C)NC(=O)c1cc(nn1C)C,0.982817283,1.004162751,1.003164206,1.06077763,59780234,Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@@H](C)CO)C3=O)n(C)n1,XALISEXUTYUDPH-UVFQYZLESA-N,"n-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide",44496266.0,507.2151547760001,1.0923200000000008,134.07
-BRD-K66211423,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)c1cnccn1)C#CCN(C)C,0.899524111,1.013182574,1.017002993,0.978342606,59835372,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@H]1CN(C)C(=O)c1cnccn1,GDMNEEJFLGDCSP-SPEDKVCISA-N,"n-[[(2r,3s)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-2-pyrazinecarboxamide",54618844.0,480.248503504,0.7770000000000012,111.99
-BRD-K83385808,C[C@@H]1CCCn2nncc2COCCNC1=O,0.87931593,1.017316503,0.987859676,1.076985073,60032714,C[C@@H]1CCCn2nncc2COCCNC1=O,LVSOCWXOMDNYMU-SECBINFHSA-N,"(5r)-5-methyl-10-oxa-1,7,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-6-one",71759936.0,238.142975816,0.3407999999999998,69.03999999999999
-BRD-K43347272,C[C@H]1CCCCO[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc2c(c1)OCO2,1.973553056,1.071183099,1.00176491,1.047837469,60077771,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C1=O,WRYGCPSZOBAIIH-OQPQXUPPSA-N,"1-(1,3-benzodioxol-5-yl)-3-[(3s,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea",44620067.0,728.3396845039999,7.005600000000008,121.83
-BRD-K23390550,OC[C@H](Cc1ccccc1)NC(=O)C[C@@H]1CC=CCC[C@@H](Cc2ccc(cc2)F)C(=O)OC[C@H](Cc2c[nH]c3ccccc23)NC1=O,0.355318559,0.842925362,0.997075847,0.981820541,60452658,O=C(C[C@@H]1CC=CCC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H](Cc2c[nH]c3ccccc23)NC1=O)N[C@H](CO)Cc1ccccc1,BIGLDTDREBODKW-IKFSTVPESA-N,,,639.3108496640001,5.202600000000005,120.52
-BRD-K29097491,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)CC1CCCC1)C#Cc1cccnc1,1.145236392,1.016272775,1.002667237,1.022944581,60560609,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@H]1CN(C)CC1CCCC1,VXDFRUAWHFSTRR-LOYIFYEOSA-N,"(2r)-2-[(4r,5r)-5-[[cyclopentylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-[2-(3-pyridinyl)ethynyl]-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol",54620047.0,511.2504776640001,3.3720000000000026,82.97
-BRD-K38654132,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)C)NS(=O)(=O)C,0.848069046,1.067438218,0.97914524,1.009075676,60578457,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2ccc(NS(C)(=O)=O)cc2CC1=O,CYGLXWFISXAMTM-IYOUNJFTSA-N,"n-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide",44503887.0,477.160342332,0.0985000000000023,133.32
-BRD-K09820261,C[C@H]1CCCCO[C@H](CN(C)C(=O)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCCCC1,0.996760296,0.999250739,0.997756899,1.004565503,60592874,C[C@H]1CCCCO[C@H](CN(C)C(=O)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O1,OXRQHILQIKAZFC-RRRPKEFSSA-N,"n-[(3s,9s,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(2-phenylacetyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide",54616100.0,635.393436416,5.702000000000006,108.41000000000004
-BRD-K16595817,C1CN(CCN1)c1ccncc1,1.113297181,0.986057647,1.032122304,1.040269118,60603679,c1cc(N2CCNCC2)ccn1,OQZBAQXTXNIPRA-UHFFFAOYSA-N,1-(4-pyridyl)piperazine,70517.0,163.110947416,0.4911999999999994,28.16
-BRD-K63711873,N#Cc1ccc(nc1)-c1ccccc1,1.014014884,0.9449393,1.01893577,1.005029219,60650546,N#Cc1ccc(-c2ccccc2)nc1,OSRYUVXCTNUGRM-UHFFFAOYSA-N,6-phenylpyridine-3-carbonitrile,12576518.0,180.068748256,2.62028,36.68
-BRD-K76684668,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)Nc1ccccc1,1.072298618,1.024448962,1.017930824,1.014942751,60724325,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccccc3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1,KUOBXZCLFWUADB-CJYOKPGZSA-N,"1-[[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(phenylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea",44495914.0,627.266853912,5.6623000000000046,123.24
-BRD-K78137416,CN1CCN(CC1)C(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)C2CCOCC2)O1,0.89082381,1.022589725,1.051305421,1.010918192,60730507,CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)C3CCOCC3)O2)CC1,WPKFVPGKBNHCGU-HAGHYFMRSA-N,"2-[(3s,6ar,8s,10ar)-3-hydroxy-1-(oxane-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methylpiperazin-1-yl)ethanone",54658389.0,439.268235904,-0.2869999999999943,91.78000000000002
-BRD-K15259307,C[C@@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)Cc1ccc(cc1)C(=O)O,1.324003934,0.962422323,1.034584596,0.98097658,61214489,C[C@@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1,YIOWAERVOJZIKA-DUELTEGESA-N,"4-[[[(10s,11r)-13-[(2s)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl-methylamino]methyl]benzoic acid",54638121.0,569.288971348,5.033400000000005,95.24
-BRD-K00391235,CO[C@H](C(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(c3ccccc23)C)C(=O)N(C[C@@H]1C)[C@@H](C)CO)c1ccccc1,1.022159924,1.061982765,1.010301401,1.004235003,61369354,CO[C@H](C(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@@H]1C)c1ccccc1,ZXKFKEACMTVYCV-SNBKOBLESA-N,"(2s)-n-[[(10s,11s)-13-[(2s)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-2-methoxy-n-methyl-2-phenylacetamide",56835337.0,583.304621412,5.049300000000006,84.24
-BRD-K69209213,COc1ccc(cc1)[Si](C)(C)[C@@H]1[C@@H](C)[C@@]2(O[C@H]1CC(=O)N1CCC[C@H]1CO)C(=O)N(Cc1cccc(c1)N1CCCCC1=O)c1ccccc12,1.243096447,0.988232439,1.034240744,0.955454538,61394954,COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N3CCC[C@H]3CO)O[C@@]3(C(=O)N(Cc4cccc(N5CCCCC5=O)c4)c4ccccc43)[C@@H]2C)cc1,STJWTKCNDAFVIP-DOYJQIHASA-N,"(3s,3's,4'r,5's)-5'-[2-[(2s)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one",23806813.0,695.3390628180001,5.348300000000005,99.61999999999998
-BRD-K05722023,COc1ccc(cc1)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NS(=O)(=O)c1cccs1,1.09303365,0.968342485,0.978559175,0.974456388,61410563,COc1ccc(NC(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cccs4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,IRLYAYXUVFQNAN-CNFUJFEGSA-N,"1-[[(3r,9s,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea",44617558.0,702.2757064320001,5.516900000000007,146.73999999999998
-BRD-K00003520,O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1,1.112935167,0.991922065,1.087537663,0.980955417,61613600,O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1,ZSDBFLMJVAGKOU-UHFFFAOYSA-N,glycerol phenylbutyrate,10482134.0,530.266838936,6.053300000000006,78.9
-BRD-K99012030,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)CCCN(C)C,0.882334795,1.064263674,0.997630853,1.017120857,61717393,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)CCCN(C)C,HUEUWTADLJASSZ-GGPKGHCWSA-N,"4-(dimethylamino)-n-[[(8r,9r)-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-n-methylbutanamide",44505392.0,452.31110376,0.6028000000000024,104.03
-BRD-K70687626,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)C(=O)CCN1CCCCC1)C#Cc1ccccc1,1.2674354,0.994583393,1.038884801,0.961384088,61783141,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCN2CCCCC2)Oc2ncc(C#Cc3ccccc3)cc2C1=O,WQRFMJSZHNZOBJ-VYKTZEHYSA-N,"n-[[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-phenylethynyl)-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-3-piperidin-1-ylpropanamide",54625773.0,532.30495576,3.0359000000000016,86.21
-BRD-K14595685,CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)Nc1ccc2c(c1)OCO2,1.010326709,0.887235805,0.992598088,1.025590882,61810887,CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C,GVLZCCFCUIIGJF-RPPIVITFSA-N,"1-[[(2r,3s)-8-(1,3-benzodioxol-5-ylcarbamoylamino)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea",44483659.0,555.269298524,3.329200000000001,141.7
-BRD-K45886699,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(cc1)C)OCCCC[C@H](C)O2)[C@H](C)CO,0.963230147,1.106353513,1.091188517,1.078589908,61827005,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCCCC[C@H](C)O3)cc1,BDNYNCJCVRKWRV-RIKJNLPISA-N,"1-[(3s,9s,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea",54617277.0,710.3349355600001,5.763820000000007,146.73999999999998
-BRD-K11200772,COc1ccc(cc1)[Si](C)(C)[C@H]1[C@H](C)[C@]2(O[C@@H]1CC(=O)N1Cc3ccccc3C[C@H]1CO)C(=O)N(Cc1ccc(cc1)N1C(=O)c3cccc4cccc1c34)c1ccccc12,1.062322421,1.04217988,1.041561829,1.011168167,62561048,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)O[C@]3(C(=O)N(Cc4ccc(N5C(=O)c6cccc7cccc5c67)cc4)c4ccccc43)[C@H]2C)cc1,PNGHJNOYVJOIGK-HFQNUNSXSA-N,"(3r,3'r,4's,5'r)-5'-[2-[(3s)-3-(hydroxymethyl)-3,4-dihydro-1h-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one",23748726.0,827.339062818,8.23900000000001,99.61999999999998
-BRD-K75023015,C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N,1.087604549,1.027733401,1.015806629,1.016563932,62579907,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)OCc2cn(nn2)CCCC1=O,UVZKFWVLTKDOOG-PFPZSTESSA-N,"n-(2-aminophenyl)-4-[[[(8s,9s)-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl-methylamino]methyl]benzamide",44498562.0,563.322002792,2.7691,138.84
-BRD-A89193021,CCCCN(CC=C)C(=O)[C@H]1N(C(=O)[C@H]2[C@@H]([C@H]3O[C@]21C=C3)C(=O)O)C(C)(C)CO,1.170974633,0.985589989,0.9998183,0.97636041,62798105,C=CCN(CCCC)C(=O)[C@H]1N(C(C)(C)CO)C(=O)[C@H]2[C@H](C(=O)O)[C@@H]3C=C[C@@]21O3,FAGLQMUOTVHFCV-XFPUZKTBSA-N,,,406.21038668,0.8072000000000006,107.38000000000002
-BRD-K55176290,CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c1cccc(c1)OCCO)C(=O)CNC2=O,0.92349516,1.000015808,1.007182887,1.014095335,62957263,CN(C)CCCCCCNC(=O)[C@H]1C[C@H]2C(=O)NCC(=O)N2[C@H]1c1cccc(OCCO)c1,YUXQQBVTNNWDQF-ONTIZHBOSA-N,"(6r,7s,8as)-n-[6-(dimethylamino)hexyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide",23748535.0,460.2685702519999,0.6839000000000016,111.21
-BRD-K42173890,CN1[C@@H]2CC[C@H](CC(=O)N3CCOCC3)O[C@@H]2COc2ccc(cc2C1=O)NS(=O)(=O)C,0.867585393,0.967679225,0.991620042,0.957599028,63246426,CN1C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@H]21,VPEDYPFQYJVQKE-SZVBFZGTSA-N,"n-[(2r,4ar,12as)-5-methyl-2-[2-(4-morpholinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]methanesulfonamide",54654568.0,467.172621268,0.6876000000000013,114.48
-BRD-K18229142,COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.905716454,1.034512992,1.026957111,0.911345471,63534688,COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,KBQBGAWQEUXRRY-XLNZFTOWSA-N,"2-fluoro-n-[[(4s,5s)-2-[(2r)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n-methylbenzamide",54618832.0,518.1886859319999,2.364400000000001,96.38
-BRD-K36154108,CCNC(=O)NS(=O)(=O)c1sc(cc1-c1ccc(cc1)Cn1c(c(nc1-c1ccccc1)OC)C=O)CC(C)C,0.226460054,1.140356522,1.182364167,1.029694405,63579892,CCNC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(-c3ccccc3)nc(OC)c2C=O)cc1,QTOZBSNPDCWHPV-UHFFFAOYSA-N,ave 0991,9851724.0,580.181412124,5.354300000000006,119.39
-BRD-K94361242,CC(C)(C)[C@@H](COC(=O)[C@H](CCC=C)Cc1ccc(cc1)F)NC(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,1.31288089,0.966815436,1.002833132,0.995962076,64153995,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)C(C)(C)C,YKSSAHYSMSEORO-ILJQZKEFSA-N,"[(2s)-2-[[(2s)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2r)-2-[(4-fluorophenyl)methyl]hex-5-enoate",44201763.0,594.3469008239999,5.628200000000007,95.94
-BRD-K96637565,COc1ccc(cc1OC)C#Cc1cnc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cn(cn1)C)O2)[C@H](C)CO,0.97339683,0.979757184,0.993450536,1.010430035,64157407,COc1ccc(C#Cc2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)O3)cc1OC,FXNGXGLGMXWZBG-UNVFRBQDSA-N,"n-[[(2r,3s)-8-[2-(3,4-dimethoxyphenyl)ethynyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide",44494500.0,597.2257194599999,1.7729000000000004,136.32
-BRD-K45961483,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)c1cc(nn1C)C,1.022392565,1.003934889,1.0162016,0.996683829,64180446,Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccc4c(c2)OCO4)[C@H](C)CN([C@@H](C)CO)C3=O)n(C)n1,JBQLQJBKRILBSN-JFLXGGRUSA-N,"n-[(2r,3r)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide",44496292.0,563.274383904,3.0616200000000013,118.39
-BRD-A75612301,C[C@]1([C@H]2CC[C@@H](O2)[C@@]1(C)C(=O)O)C(=O)O,0.902867682,0.279886597,0.613071135,0.069703701,64474819,C[C@@]1(C(=O)O)[C@H]2CC[C@@H](O2)[C@@]1(C)C(=O)O,NMTNUQBORQILRK-ZHYWTAKUSA-N,,,214.084123548,0.7293999999999999,83.83
-BRD-K23875128,c1ccc2c(c[nH]c2c1)-c1ccncc1,0.996461022,1.010501494,0.980744954,1.040285138,64485453,c1ccc2c(-c3ccncc3)c[nH]c2c1,LLJRXVHJOJRCSM-UHFFFAOYSA-N,3-(4-pyridyl)indole,644354.0,194.08439832,3.2299000000000007,28.68
-BRD-K75981502,COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)Nc1ccccc1,1.164475131,0.946911501,1.050764874,0.974863665,64755253,COc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,FIZSQJUFYUFNOD-VAQOQGKESA-N,"1-[(3s,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea",44616888.0,696.3192854959999,5.455400000000005,146.74
-BRD-K00818265,CC1CCN(CC1)S(=O)(=O)c1c[nH]cn1,1.213310035,1.012523384,1.034794087,0.967736779,64807989,CC1CCN(S(=O)(=O)c2c[nH]cn2)CC1,OBDAWSZQROSJMS-UHFFFAOYSA-N,1-(1h-imidazol-5-ylsulfonyl)-4-methylpiperidine,6621960.0,229.08849772,0.8303,66.06
-BRD-K88581877,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1c(noc1C)C)NC(=O)NC1CCCCC1,1.085749579,0.992991001,0.970417134,0.966606369,64953272,Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C,JWBUATZCGKEOBS-UDCNLSRBSA-N,"1-cyclohexyl-3-[(2r,3r)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea",44503773.0,605.288319716,3.215340000000001,154.31
-BRD-K85196309,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)Cl,0.933219569,0.825807889,0.781567225,0.980859592,65162309,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1,QMCFBRPLMVFDBX-SUCLBKFRSA-N,"4-chloro-n-[(3r,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide",44618520.0,739.2669695000001,7.087100000000009,108.41
-BRD-K78866851,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,0.971185826,0.842619407,0.967425357,1.002688777,65315693,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccccc1,NFAXCMDMUUMVRW-YYVZYSLYSA-N,"1-[(3s,9r,10r)-9-[[benzyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-naphthalen-1-ylurea",44497788.0,666.3781207,7.4113000000000095,103.37
-BRD-K85154927,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)F)NC(=O)c1nc2ccccc2s1,1.049127368,1.057567521,1.019906949,0.825637559,65703697,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2c(NC(=O)c3nc4ccccc4s3)cccc2C1=O,VIDVFALNZKOHOW-OSWQYVSFSA-N,"n-[(2s,3s)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide",44499450.0,605.2108183440001,5.071700000000004,124.1
-BRD-K93467494,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccccc1)NC(=O)CCCCCC(=O)Nc1ccccc1N,0.962295842,0.992489182,1.022579685,0.873487684,65714933,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@H]1CN(C)Cc1ccccc1,ISYWMCSQLOVTPH-SBCJZHDBSA-N,"n'-(2-aminophenyl)-n-[(2r,3s)-2-[[benzyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide",44507758.0,643.373369668,5.077500000000004,137.23
-BRD-K88682005,NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,0.940783159,0.92791688,1.005359417,1.005466319,65901274,NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,JBMKAUGHUNFTOL-UHFFFAOYSA-N,chlorothiazide,2720.0,294.9488253519999,-0.0608999999999999,118.69
-BRD-A42609176,OC(=O)[C@H]1CCCN1C(=O)c1cccnc1,0.985901927,1.035912478,0.992969022,0.987913737,65906305,O=C(O)[C@H]1CCCN1C(=O)c1cccnc1,VHACSPGAMLSZBK-SECBINFHSA-N,(2r)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid,759911.0,220.084792244,0.7707999999999999,70.5
-BRD-M71995292,CN(C)c1ccc2c(c3ccc(cc3[o+]c2c1)N(C)C)-c1ccccc1C(=O)O.CC(=O)NCCSS(=O)(=O)C,0.733606031,0.956244833,1.002987997,1.042577224,66150365,CC(=O)NCCSS(C)(=O)=O.CN(C)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(C)C)cc3[o+]c2c1,HMIHQMQYTAFOFG-UHFFFAOYSA-O,[9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;n-(2-methylsulfonylsulfanylethyl)acetamide,23835386.0,584.1883542280901,5.179600000000006,118.32
-BRD-K13261974,[O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)Nc1ccc(cc1C(=O)Nc1cc(ccc1Cl)Cl)Cl,0.120775914,0.501123931,0.977342414,0.361085721,66208589,O=C(Nc1cc(Cl)ccc1Cl)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,ILGJOYTVNFAJKP-UHFFFAOYSA-N,"5-chloro-2-{[(4-chloro-3-nitrophenyl)sulfonyl]amino}-n-(2,5-dichlorophenyl)benzamide",2832032.0,532.917352172,6.261500000000002,118.41
-BRD-K16257790,C[C@H]1CCCCO[C@@H](CN(C)CC2CC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1c(noc1C)C,1.058811532,0.988345049,1.046184152,1.054131882,66387991,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)CC1CC1)OCCCC[C@H](C)O2,JVILTGOVTWEXFK-VRUYNSFCSA-N,"1-[(3s,9r,10r)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea",49843132.0,599.3682842879999,5.072740000000004,129.4
-BRD-K20169508,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc2c(c1)OCO2,1.095024145,0.98905774,0.9959182,1.087065067,66539714,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccncc1,KTIFAOHLDMWRRJ-IUVSGJEMSA-N,"1-(1,3-benzodioxol-5-yl)-3-[(3s,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea",44498653.0,661.3475488439999,5.3818000000000055,134.72000000000003
-BRD-K53751142,CCOC(=O)c1c(n(c2cc(c(cc12)OC)Br)-c1ccccc1)CNCCN(CC)CC,0.904440848,0.823370862,0.921215133,0.237098219,66588663,CCOC(=O)c1c(CNCCN(CC)CC)n(-c2ccccc2)c2cc(Br)c(OC)cc12,ZEMGBJSGAKGUTD-UHFFFAOYSA-N,ethyl 6-bromo-2-({[2-(diethylamino)ethyl]amino}methyl)-5-methoxy-1-phenyl-1h-indole-3-carboxylate,5135484.0,501.162703984,5.009700000000005,55.73
-BRD-K09044208,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C,0.881443117,1.000535213,0.990289946,1.056141348,66609008,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1,XRGVJRBSJVDRTA-XYJFISCASA-N,"n-[[(8s,9s)-6-[(2s)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide",44491444.0,483.226388156,-0.1431999999999975,135.68
-BRD-K00003298,C[C@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C,0.907192786,1.022613859,0.971716863,0.970285849,66830817,CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](C)NC1=O,HDHDTKMUACZDAA-PHNIDTBTSA-N,setmelanotide,11993702.0,1116.485807756,-2.756060000000008,444.1599999999999
-BRD-K68729928,COCC#Cc1cnc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)C(=O)c1cnccn1)O2)[C@@H](C)CO,0.912179485,0.990292421,0.998301273,1.022168965,66864873,COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cnccn1)O2,WBCCISBBTASCDU-LLGFUMIMSA-N,"n-[[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylpyrazine-2-carboxamide",54623732.0,467.216869028,0.8617999999999997,117.98
-BRD-K60032505,C[C@H]1CCCCO[C@@H](CN(C)C(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)Cl,1.008641685,1.026117373,1.039715752,0.946596932,66970448,C[C@H]1CCCCO[C@@H](CN(C)C(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1,QNLIKPBFVANLLI-GHTOCUPCSA-N,"n-[[(3s,9r,10s)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylbenzamide",54616812.0,685.258849428,5.708500000000007,125.48000000000002
-BRD-K13511280,COc1ccc2c3c(n(c2c1)C)[C@@H](CO)N(C[C@]13CCN(CC1)C(=O)c1ccccc1)C(=O)Nc1ccccc1F,1.242135465,1.012640591,0.971055363,0.99721674,67113318,COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccccc1F)CC31CCN(C(=O)c2ccccc2)CC1,CNVHOPWSKYPEOZ-HHHXNRCGSA-N,"(1s)-1'-benzoyl-n-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide",60192456.0,556.248583756,5.081100000000005,87.04
-BRD-K93285347,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)NC(=O)Nc1cccc2ccccc12,1.090517138,1.054815992,1.04787102,1.063008895,67153237,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1,ZZSWPSDAZJTJBI-CEFNRUSXSA-N,"1-[(2s,3r)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-naphthalen-1-ylurea",44493833.0,616.235555872,5.024600000000004,128.28
-BRD-K08431704,CCS(=O)(=O)NCC[C@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1,0.981441942,1.014078618,1.028730916,0.93862197,67195973,CCS(=O)(=O)NCC[C@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1,ATYYOVKYGVPSBZ-PMPSAXMXSA-N,"n-[(2r,3s,6r)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(2-pyridinyl)acetamide",54639338.0,385.167141964,-0.0217999999999986,117.62000000000002
-BRD-K24091561,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)Nc1ccccc1,0.990323406,1.024172358,0.929367795,0.980628132,67292332,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2c(NC(=O)Nc3ccccc3)cccc2C1=O,ALMZLTCZDBQIFW-YCRNBWNJSA-N,"1-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-phenylurea",44497399.0,570.2260538080002,2.6049,146.10000000000002
-BRD-K67501224,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cccs1)OCCCC[C@@H](C)O2)[C@@H](C)CO,1.050110127,0.988245405,1.01395161,1.029576354,67473954,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)OCCCC[C@@H](C)O3)cc1,CQUOUXJSSHJUPD-FXIKWKPTSA-N,"1-[(3r,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea",44619700.0,702.2757064320001,5.516900000000006,146.73999999999998
-BRD-K88033714,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)C#Cc1ccncc1,1.171339362,0.733259762,0.94949342,1.021799135,67492786,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C#Cc4ccncc4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)cc1,GOIFBKSVWMRRGJ-JWZKTCGFSA-N,"n-[[(4s,5r)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n,4-dimethylbenzenesulfonamide",54618801.0,583.1810777759999,2.879120000000001,117.11
-BRD-K19020285,CC(C)NC(=O)N(C)C[C@@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NS(=O)(=O)c1ccc(cc1)Cl,0.959116109,1.019737746,1.027979048,1.031566258,67922317,CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,ROXPMFGZZQEKHB-IXFSTUDKSA-N,"1-[[(2r,3s)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea",44499111.0,566.19658352,3.410700000000001,128.28
-OXOLINIC ACID,CCn1cc(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3.[K+],0.208975,0.917491791,0.990558747,0.842835678,67991251,CCn1cc(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3.[K+],IZMZWLYILJCPDW-UHFFFAOYSA-M,"potassium;5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate",73440779.0,299.01960410000004,-2.882399999999998,80.59
-BRD-K18564492,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)Nc1ccc(cc1)F,0.822894054,0.995549771,0.995786666,0.996841767,68003300,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2CC1=O,COKVKDRAQVGUOC-HWZYRGQPSA-N,"1-[[(2s,3s)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea",44619096.0,627.2856975360002,5.935800000000005,123.24
-BRD-K59598504,CN1CCN(CC1)C(=O)C[C@H]1O[C@@H](CO)[C@@H](NS(=O)(=O)c2cccc(c2)F)C=C1,0.924670027,0.993154829,1.03079153,0.896464114,68187242,CN1CCN(C(=O)C[C@@H]2C=C[C@H](NS(=O)(=O)c3cccc(F)c3)[C@H](CO)O2)CC1,BAJOMULNWMTCGT-SZMVWBNQSA-N,"3-fluoro-n-[(2r,3s,6r)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2h-pyran-3-yl]benzenesulfonamide",54639124.0,427.157720152,-0.0473999999999976,99.18
-BRD-K67846807,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)C(=O)Nc1c(noc1C)C)NS(=O)(=O)c1cn(cn1)C,0.952208687,1.036989234,1.107745398,1.120074427,68299735,Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C,HHDDOKAJICWFFU-WCJKSRRJSA-N,"3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea",44483642.0,589.2318674599999,2.20974,172.13
-BRD-K84367798,COc1ccc(cc1)S(=O)(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccc(cc1)-c1ccccc1)[C@H](C)CN([C@@H](C)CO)C2=O,0.76176676,0.997196761,1.002070763,0.998246075,68373681,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccc(-c4ccccc4)cc2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1,DITLBWUCZCNKIY-BCIXQDHQSA-N,"n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide",44497845.0,643.2716070320001,5.515100000000007,108.41
-BRD-K41325326,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)c1ccccc1O,0.766779171,0.984197617,1.028269554,0.603321058,68418648,O=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccc1O,RBBGHBIZWLYRFA-IRCOFANPSA-N,d-glucose 2-hydroxybenzoylhydrazone,129740565.0,314.111400916,-2.4562999999999984,162.84
-BRD-K16464815,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)CC1CC1)OCCCC[C@@H](C)O2)[C@@H](C)CO,0.903810094,1.102604788,1.026029467,1.040441572,68455742,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@@H](C)O3)cc1,NRXGVPPIKRTMIX-PWRUDQNKSA-N,"1-[(3r,9s,10r)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea",54615076.0,610.37303532,5.476500000000006,112.6
-BRD-K84351461,COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccc(c(c3)Cl)Cl)O[C@H]1CO2,1.185936672,0.931968046,0.9222226,1.004667633,68622139,COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)O[C@H]1CO2,ASXFRKIPNMTMAF-VGTADKHUSA-N,"n-[(2r,4ar,12ar)-2-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methoxybenzamide",54654644.0,611.158991072,5.341400000000005,106.20000000000002
-BRD-A01216333,CCc1ccccc1C(=O)N1CCC[C@H](C1)Cn1cc(nn1)C(C)(C)N,0.862355674,1.048588066,1.015088891,0.977215101,68660744,CCc1ccccc1C(=O)N1CCC[C@@H](Cn2cc(C(C)(C)N)nn2)C1,LYXZHSIGQAEVNO-OAHLLOKOSA-N,[(3r)-3-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(2-ethylphenyl)methanone,52306265.0,355.23721054800006,2.5867,77.04
-BRD-K40249559,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)c1ccncc1,0.789925865,1.040330396,0.99832523,1.091261911,68674209,C[C@@H]1CCCCO[C@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O1,RGRLROMATPOZOC-HRGDABNKSA-N,"n-[(3r,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide",44503840.0,590.2774206839999,3.0208000000000013,138.37
-BRD-K04169468,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccncc1)NC(=O)Cn1cnnn1,1.090511897,1.167444141,1.040252382,0.937214607,68717392,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ccc(NC(=O)Cn3cnnn3)cc2C1=O,GORUJOSOESRPQD-IXFSTUDKSA-N,"n-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide",44486170.0,508.25465150400015,1.0589000000000004,138.60000000000002
-BRD-K53802330,COCC#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)C1CCOCC1,0.943101314,1.040869718,0.997886577,0.958264238,69239743,COCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)C4CCOCC4)C[C@@H]23)cc1,JBQIZOWLONRIIW-TUNNFDKTSA-N,"(6r,7r,8s)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-4-(oxane-4-carbonyl)-1,4-diazabicyclo[4.2.0]octan-2-one",60186439.0,412.1998219959999,0.6086000000000005,79.31000000000002
-BRD-K61069068,C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(cc2)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)Cl,1.029758149,0.962629202,0.9860083,1.023046181,69352503,Cc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,VVMLJOLDPBRLSP-VAQOQGKESA-N,"n-[[(3s,9s,10s)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n,4-dimethylbenzenesulfonamide",54618061.0,735.2414851120001,5.565420000000007,142.55
-BRD-K10714990,C1CCC(C1)NCc1ccsc1,0.866943698,0.982389367,1.029088018,0.914285358,69504617,c1cc(CNC2CCCC2)cs1,XBPRHSCVSGJXIW-UHFFFAOYSA-N,n-(thiophen-3-ylmethyl)cyclopentanamine,4723836.0,181.09252048,2.7803000000000013,12.03
-BRD-K15514357,NC(=O)c1cc[n+](cc1)CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc1cccs1)C2=O)C(=O)O,0.142366242,1.047106227,1.013450848,0.996345877,69969844,NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)cc1,FMZXNVLFJHCSAF-DNVCBOLYSA-O,"(6r,7r)-3-[(4-carbamoyl-1-pyridin-1-iumyl)methyl]-8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",21744.0,459.0791381280899,0.1158000000000005,133.67999999999998
-BRD-K74587389,COc1ccc(cc1)CN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.514873576,0.080552111,0.039619986,0.064290862,70096298,COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,XGMQKVJTWVADHD-OSESMHQUSA-N,"1-[(3r,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea",44502237.0,714.360419948,7.28550000000001,112.6
-BRD-K31939734,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)-c1cccc(c1)C(F)(F)F,1.130350278,0.866270789,1.02686707,0.982016544,70212810,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2ncc(-c3cccc(C(F)(F)F)c3)cc2C1=O,VYYYHZHRSRPHSY-JKSBSHDWSA-N,"n-[[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide",44505506.0,581.1919747200001,3.0417000000000014,117.86
-BRD-K17319154,NC1=NC(=O)NC=C1,0.901216955,1.007597707,0.989204177,1.008992954,70408746,Nc1cc[nH]c(=O)n1,OPTASPLRGRRNAP-UHFFFAOYSA-N,cytosine,597.0,111.04326178,-0.6479000000000004,71.77
-BRD-K03089414,COc1ccc(cc1)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)NC(C)C,1.15131001,0.958931999,0.993190129,1.003250124,70487247,COc1ccc(NC(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,ZPBITYIMYZEVMT-GTEDWBNGSA-N,"1-[[(3r,9s,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea",54615546.0,641.378848972,5.184500000000005,141.7
-BRD-K84291554,CCCNC(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC[C@@H]21)CC(=O)NCCCN1CCOCC1,0.991893334,1.020335996,0.973976514,0.972582693,70542333,CCCNC(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)NCCCN3CCOCC3)CC[C@@H]21,ZRBZCINSHPMATE-YSTOQKLRSA-N,"(3r,6as,8r,10as)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-n-propyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54658382.0,456.294785,-0.056099999999996,112.60000000000002
-BRD-K76538143,C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(cc2)C)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCCCC1,0.954318445,0.997933808,1.017761884,1.070787353,70639802,Cc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,KRQYVKIRCIVBMN-OAGJSAJJSA-N,"n-[(3s,9s,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide",44617400.0,671.3604220359999,5.630020000000006,125.48000000000002
-BRD-K01352631,OC[C@H]1O[C@H](CC[C@@H]1NC(=O)Cc1ccccn1)CC(=O)NCCc1ccncc1,0.936664973,0.9990025,1.015681087,0.994534194,70676731,O=C(C[C@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccncc1,GUCCOCGWZUYAMY-HSALFYBXSA-N,"2-[(2r,5s,6s)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-n-(2-pyridin-4-ylethyl)acetamide",54638995.0,412.2110553760001,0.7928000000000006,113.44
-BRD-K87573133,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)CCCN(C)C,1.010488478,0.97920981,1.001530676,1.056846523,70723589,Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)CCCN(C)C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C,QRXGFODFKCEVPT-XFAGBWLFSA-N,"4-(dimethylamino)-n-[(2r,3s)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]butanamide",44485576.0,558.316583064,2.9557400000000014,140.48000000000002
-BRD-K89004749,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1Oc2ncc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)C#C[C@@H](C)O,0.929129573,1.007856804,1.007296669,1.021973485,70780468,COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ncc(C#C[C@@H](C)O)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,KYMGWFOXQLRQNH-RGKFVRLKSA-N,"1-[[(2r,3s)-8-[(3r)-3-hydroxybut-1-ynyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea",54627924.0,510.247834808,2.206500000000001,124.46
-BRD-K65611481,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.470086718,0.951887047,0.999115079,0.969965076,70859950,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,KBQBGAWQEUXRRY-JXQFQVJHSA-N,"2-fluoro-n-[[(4s,5r)-2-[(2s)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n-methylbenzamide",54618858.0,518.1886859319999,2.364400000000001,96.38
-BRD-K57390782,C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cn(cn2)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1c(noc1C)C,0.937847527,1.037958595,0.981761777,1.033724541,70917783,Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)OCCCC[C@H](C)O2,ZKAWFDGCTDZXHO-VYZXROPESA-N,"n-[(3s,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide",44620479.0,710.2767690520001,2.9419400000000016,186.4
-BRD-K79165049,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)CC(=O)N(C[C@H](C)[C@@H](CN(C)Cc1ccc(c(c1)Cl)Cl)O2)[C@@H](C)CO,0.939421308,0.877321694,0.994053457,0.925231594,70979081,COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)O3)cc1,FWVAKXQBYKQOPH-FNFPNEPISA-N,"1-[(2s,3s)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea",44501699.0,628.2219256760001,5.927000000000007,103.37
-BRD-K35185298,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)C1CCCCC1)Br,1.191684043,1.047013259,1.007370304,0.982034593,71032906,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1,KQLIECALNJASHC-TWOQFEAHSA-N,"n-[[(4s,5s)-8-bromo-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylcyclohexanecarboxamide",54628151.0,516.129355256,3.256400000000002,87.15
-BRD-K23014963,NC1CCN(CC1)Cc1ccccc1,1.224834733,0.941541658,0.987776475,0.975742633,71114974,NC1CCN(Cc2ccccc2)CC1,YUBDLZGUSSWQSS-UHFFFAOYSA-N,1-benzyl-4-piperidylamine,415852.0,190.146998576,1.6096999999999997,29.26
-BRD-K13923016,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)CCC(F)(F)F,1.291219799,0.950048333,0.991872436,1.014548999,71349917,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1,GREZOMLGLBYZCU-ZRLASMASSA-N,"4,4,4-trifluoro-n-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]butanamide",44486131.0,597.2814413560001,5.986700000000006,82.10999999999999
-BRD-K00566460,C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccc(cc1)N1CCCCC1,0.956927355,1.086313133,0.999293037,1.013448259,71615771,C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccc(N2CCCCC2)cc1,HFDOIJULVRDPRU-TVZXLZGTSA-N,"1-[[(8r,9s)-6-[(2s)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea",44490868.0,541.337652856,2.9568000000000003,116.06
-BRD-K81840091,COc1ccccc1C#Cc1cnc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)O2)[C@@H](C)CO,1.142825561,0.98665379,1.014302163,1.094227446,71634735,COc1ccccc1C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)O2,DIULYWPLHMLIQL-OHUGHZGNSA-N,"2-(dimethylamino)-n-[[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylacetamide",54627156.0,508.268570252,1.7301000000000004,95.44
-BRETYLIUM TOSYLATE,CC[N+](C)(C)Cc1ccc(Br)cc1.Cc1ccc(S(=O)(=O)[O-])cc1,1.00237,0.730016361,0.8809729,0.430109648,71643669,CC[N+](C)(C)Cc1ccc(Br)cc1.Cc1ccc(S(=O)(=O)[O-])cc1,WGKKOBZFJDFUAX-UHFFFAOYSA-M,ac1nwatq,5702182.0,413.0660267279999,3.9445200000000034,57.2
-BRD-K20822925,OC[C@H]1O[C@H](C[C@H]2[C@@H]1Oc1ccc(cc12)NC(=O)c1ccc2c(c1)OCO2)CC(=O)NCC(F)(F)F,0.988818617,0.998605076,0.999672938,0.966218275,71658503,O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@@H](CO)O1)NCC(F)(F)F,IXBLMXNUAYKSQM-YKHKRFOZSA-N,"n-[(1r,3r,4ar,9as)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide",54646208.0,508.145735736,2.730600000000001,115.35
-BRD-K82793574,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1)NC(=O)c1ccncc1,1.012738602,0.989823185,1.002859807,1.033664016,71743024,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)c3ccncc3)cc2CC1=O,OBYISRQTVLJVSP-ISCCLHIJSA-N,"n-[(2r,3s)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide",44490297.0,551.310769412,3.4570000000000007,124.1
-CITRONELLAL (R+),CC(C)=CCCC(C)CC=O,1.1037,1.054940263,0.984946652,0.924017901,72251128,CC(C)=CCCC(C)CC=O,NEHNMFOYXAPHSD-UHFFFAOYSA-N,citronellal,7794.0,154.135765196,2.9579000000000013,17.07
-BRD-K41005009,CC[C@@H]1COCCC(=O)N1,0.955100355,0.973626945,0.973714757,1.026850551,72292319,CC[C@@H]1COCCC(=O)N1,CUCTWTNWGILYJD-ZCFIWIBFSA-N,,,143.094628656,0.3014999999999999,38.33
-BRD-K04547913,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)CN(C)C)C#CCC1CCCC1,1.227005526,1.047475396,0.950912178,0.92537912,72301281,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CN(C)C)Oc2cc(C#CCC3CCCC3)ccc2S1(=O)=O,ZZIMJBUWNXKTDR-BPYKYCOYSA-N,"n-[[(4s,5s)-8-(3-cyclopentylprop-1-ynyl)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-2-(dimethylamino)-n-methylacetamide",54627583.0,519.276692412,2.407,90.39
-BRD-K72424071,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCC(F)(F)F,1.062579126,1.01106247,1.019892624,1.100597414,72339628,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccccc1,OMPYFAIFRLVIFJ-ZRIOWSNCSA-N,"4,4,4-trifluoro-n-[(3s,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide",44494593.0,621.338956232,5.895100000000007,91.34
-BRD-K42074118,COc1cccc(c1)S(=O)(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@H]1O2,1.0544044,1.008636353,0.997437454,0.906785065,72394603,COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)N4CCCCC4)O[C@@H](CO)[C@H]2O3)c1,RXCSFWYPJHKPEM-SFUHPXFESA-N,"n-[(1s,3s,4ar,9as)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-6-yl]-3-methoxybenzenesulfonamide",54646563.0,516.193022364,2.8930000000000016,114.4
-BRD-K20070317,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)C(=O)O)NS(=O)(=O)c1cn(cn1)C,0.919790484,1.016865329,1.005497617,0.953578564,72411027,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1,SKFNKOOUFKEYRH-HHJKRLRDSA-N,"4-[[[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid",44485455.0,585.2257194599998,2.2712000000000003,154.3
-BRD-K84447176,CCCN(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@H](C)CO)C#Cc1cccc(c1)OC,1.176008476,0.989873834,0.973527221,0.938248604,72551924,CCCN(C)C[C@@H]1Oc2cc(C#Cc3cccc(OC)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C,BMTZFXAWOLTARL-UZINWLIJSA-N,"(2r)-2-[(4s,5r)-8-[2-(3-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol",54618452.0,500.234493252,3.2054000000000027,79.31
-BRD-K35681127,CO[C@@H]1CN(C)C(=O)c2cc(ccc2OC[C@@H](C)N(C[C@H]1C)S(=O)(=O)c1ccccc1)NC(=O)c1cc(on1)C,0.982668728,1.01150814,0.99734585,0.987481979,72557644,CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(S(=O)(=O)c2ccccc2)C[C@H]1C,LNTHQHDRUSSAIK-LJKQEARRSA-N,"n-[(4r,7r,8s)-5-(benzenesulfonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-1,2-oxazole-3-carboxamide",54636471.0,570.214820428,3.430220000000002,131.28
-BRD-K71289571,COc1cc(ccc1Cc1cn(c2ccc(cc12)NC(=O)OC1CCCC1)C)C(=O)NS(=O)(=O)c1ccccc1C,0.107469575,1.039183733,1.029075743,1.027244024,72651164,COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,YEEZWCHGZNKEEK-UHFFFAOYSA-N,zafirlukast,5717.0,575.2090067759999,5.6959200000000045,115.73
-BRD-K15238251,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)F)NC(=O)CCN1CCOCC1,0.942850613,1.028969759,0.994923871,1.002113455,72694032,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCN3CCOCC3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1,XNNXHCNYHXAVJF-LGVUCKNBSA-N,"n-[(2s,3r)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-morpholin-4-ylpropanamide",54614091.0,585.29626222,2.8705000000000016,123.68
-BRD-K95310058,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NS(=O)(=O)c1ccc(cc1)Cl,1.029689052,1.010294901,1.029457166,0.889889239,72748086,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1,ILRCCMQCDZZMAZ-YIIHMFSRSA-N,"n-(2-aminophenyl)-4-[[[(2r,3r)-8-[(4-chlorophenyl)sulfonylamino]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide",44506440.0,705.2387826800002,5.327400000000004,154.29999999999998
-BRD-K04445215,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)C1CC1,0.899384066,1.148058556,0.967819994,0.996311074,72774450,COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)C4CC4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1,MBBKRZVZTMIJAL-ANSQWYIGSA-N,"n-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide",44500253.0,538.279134936,3.356600000000001,120.44
-BRD-K90847927,C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)Cl)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)c1ccccc1,1.066411873,0.836379425,0.940804414,0.995446099,72774939,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccccc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1,SDICDAYKPLPOQN-DWAIMSSFSA-N,"n-[(3s,9r,10r)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide",49843386.0,685.258849428,5.708500000000007,125.48000000000002
-BRD-K92117355,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccc(cc1)OC)OCCCC[C@@H](C)O2)[C@H](C)CO,0.93146011,0.980785393,1.03102497,1.032161819,72887311,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(OC)cc2)OCCCC[C@@H](C)O3)cc1,QIVWHOOCVPWOEZ-MGXQNUJRSA-N,"1-[[(3r,9s,10r)-12-[(2r)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea",44618529.0,705.373763592,6.307200000000007,150.92999999999998
-BRD-K58147417,C[C@H]1CCCCO[C@H](CN(C)Cc2ccc3c(c2)OCO3)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.82240173,0.14930752,0.06771546,0.064739586,73023331,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc2c(c1)OCO2,LZRMYYQDLQFCEK-WBSRRFCYSA-N,"1-[(3s,9s,10r)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea",54616192.0,728.3396845039999,7.005600000000009,121.83
-BRD-K78483792,O[C@H]1CN[C@@H]2CC[C@H](CC(=O)NCCN3CCCCC3)O[C@H]2COC1,0.890402015,1.007084593,1.036911308,1.009449146,73065216,O=C(C[C@H]1CC[C@H]2NC[C@H](O)COC[C@@H]2O1)NCCN1CCCCC1,WSFSIZCPNKDEIH-HZMVEIRTSA-N,"2-[(3s,6ar,8r,10ar)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-n-[2-(1-piperidinyl)ethyl]acetamide",54657727.0,355.247106536,-0.1244999999999967,83.06
-BRD-K06759795,CO[C@@H]1CN(C)C(=O)c2cc(ccc2OC[C@@H](C)N(C[C@@H]1C)Cc1ccccc1C(=O)O)NC(=O)Nc1ccccc1F,1.122377855,0.964383941,1.021035816,1.121298731,73226138,CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H](C)N(Cc2ccccc2C(=O)O)C[C@@H]1C,VBWDVQBFQIMOKU-BNJCFXFUSA-N,"2-[[(4r,7s,8s)-14-[(2-fluorophenyl)carbamoylamino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid",54636698.0,592.2697131240001,5.174100000000005,120.44
-GRAYANOTOXIN I,CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O)CC13CC2(C)O,0.97057,0.997078775,1.007521039,0.914245882,73394317,CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O)CC13CC2(C)O,NXCYBYJXCJWMRY-UHFFFAOYSA-N,rhodotoxine,231125.0,412.2461034919999,0.7390999999999996,127.45000000000002
-BRD-A03438922,Cc1ccc(cc1)NC1=CC(=O)C[C@@H](C1)c1ccc(cc1)Cl,1.019202684,0.915918646,1.03962624,0.795633661,73461177,Cc1ccc(NC2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)cc1,BWPXHLQDZDKORO-OAHLLOKOSA-N,(5r)-5-(4-chlorophenyl)-3-(4-methylanilino)cyclohex-2-en-1-one,820886.0,311.107691876,5.090920000000003,29.1
-BRD-K62424553,CN1CC[C@]2(CCN(CC[C@H]12)S(=O)(=O)C)C(=O)N1CCOCC1,1.070741317,0.992447362,1.013190707,0.997421934,73559294,CN1CC[C@@]2(C(=O)N3CCOCC3)CCN(S(C)(=O)=O)CC[C@H]12,MTJNHSBBFOZVMA-DZGCQCFKSA-N,"[(3ar,8as)-1-methyl-6-methylsulfonyl-3,4,5,7,8,8a-hexahydro-2h-pyrrolo[2,3-d]azepin-3a-yl]-morpholin-4-ylmethanone",125232476.0,345.172227344,-0.4088999999999976,70.16000000000001
-BRD-K15866902,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)C(=O)CCN1CCCCC1)C#Cc1ccccn1,1.0884827,0.978466798,1.002264876,1.004122345,73720802,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCN2CCCCC2)Oc2ncc(C#Cc3ccccn3)cc2C1=O,RNZDNNKZWNMVNL-QHWMMSMNSA-N,"n-[[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-3-piperidin-1-ylpropanamide",54621623.0,533.300204728,2.4309000000000003,99.1
-BRD-K57739550,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)NS(=O)(=O)c1c(noc1C)C,1.21396399,1.088352805,1.032146197,1.029541841,73781807,Cc1noc(C)c1S(=O)(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)C2=O,WKFUVQYDYVWPGV-HOZJOUCCSA-N,"n-[(2s,3r)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide",44494797.0,624.172384236,2.772140000000001,159.34999999999997
-BRD-K96275584,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc2c(c1)OCO2,0.846520294,0.933745839,0.993596305,1.063916273,74009117,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O1,WRYGCPSZOBAIIH-BNGFFDTHSA-N,"1-(1,3-benzodioxol-5-yl)-3-[(3s,9r,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea",44619881.0,728.3396845039999,7.005600000000008,121.83
-BRD-K04940998,CC(=O)/C=C/c1ccc(cc1)-c1ccc(cc1)[C@H]1CC(=O)C[C@@H](c2ccccc2)C11C(=O)c2ccccc2C1=O,1.047494093,0.901314268,1.011423847,0.725443165,74273304,CC(=O)/C=C/c1ccc(-c2ccc([C@H]3CC(=O)C[C@@H](c4ccccc4)C34C(=O)c3ccccc3C4=O)cc2)cc1,KJJJOJYRLGXCDA-JHOUSYSJSA-N,,,524.198759376,7.251700000000007,68.28
-BRD-K20834925,COc1ccc(cc1)CNC(=O)c1cc2c(c(n1)-c1cccc(c1)-c1cccc(c1)C#N)[C@H](CCO)N(C2)[S@@](=O)C(C)(C)C,0.94758983,0.999294302,1.033662208,0.966227854,74353318,COc1ccc(CNC(=O)c2cc3c(c(-c4cccc(-c5cccc(C#N)c5)c4)n2)[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)cc1,NEVKZQRLDPRUMB-JCFUSDQVSA-N,"(3s)-2-[(s)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-n-[(4-methoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide",54649383.0,608.245726632,5.927180000000007,115.54999999999998
-BRD-K40564411,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1F)Br,1.194068382,0.969444513,1.047233903,0.991309955,74367614,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1F,PBPZNDJOSVZXCB-DEYYWGMASA-N,"n-[[(2r,3s)-8-bromo-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-fluoro-n-methylbenzenesulfonamide",46903813.0,529.06823222,2.524,100.04
-BRD-K36775056,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1)NS(=O)(=O)c1c(noc1C)C,1.148405801,0.99488614,1.007901532,1.09562509,74494405,Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cccs1)O2,IBILHBKQTBBGDC-VVBPWWLESA-N,"n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide",44486481.0,612.138226984,2.694540000000001,159.34999999999997
-RALOXIFENE HYDROCHLORIDE,Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,0.856215,0.690634629,1.01257209,0.509851534,74496197,Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,BKXVVCILCIUCLG-UHFFFAOYSA-N,raloxifene hydrochloride,54900.0,509.1427570559999,6.497000000000006,70.0
-BRD-K98162665,OCCN(Cc1ccccc1)C(=O)C[C@H](CC=C)C(=O)N1CCC[C@@H]1COC(=O)[C@@H](CCC=C)Cc1ccc(cc1)F,1.326191601,0.936016289,0.939400729,0.996654476,74512603,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,XMADNOJCCWDQTP-GSBZAIBZSA-N,,,578.3156006959999,5.088300000000005,87.15
-BRD-K73893168,CCS(=O)(=O)N1C[C@]2(CN(Cc3cc(ccc3F)F)C2)c2c(n(c3cc(ccc23)OC)C)[C@@H]1CO,1.005751901,0.954626983,1.040592888,0.974565879,74623971,CCS(=O)(=O)N1CC2(CN(Cc3cc(F)ccc3F)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO,JKZXCQABYDFYBL-QFIPXVFZSA-N,,,505.184683848,2.917400000000002,75.01
-BRD-K49803681,CN1CCN(CC1)C(=O)C[C@@H]1O[C@@H](CO)[C@H](NC(=O)c2ccc3c(c2)OCO3)C=C1,0.940973449,0.995727107,1.004596106,1.033952977,74676137,CN1CCN(C(=O)C[C@H]2C=C[C@@H](NC(=O)c3ccc4c(c3)OCO4)[C@H](CO)O2)CC1,SYOXFCLNMXZLCQ-MDZRGWNJSA-N,"n-[(2r,3r,6s)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2h-pyran-3-yl]-1,3-benzodioxole-5-carboxamide",54642941.0,417.189985584,-0.0062999999999984,100.57000000000002
-BRD-K22309418,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCC(F)(F)F,1.165053868,1.045091765,1.018833951,1.01963957,74688767,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O1,UYKGAEVYWNTSSF-OODISRMCSA-N,"4,4,4-trifluoro-n-[(3r,9r,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(phenylcarbamoyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide",44489312.0,650.32911982,5.927000000000007,120.44000000000004
-BRD-K81947337,COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1Oc2c(cccc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NS(=O)(=O)C,0.982729608,1.032795645,0.981460781,0.977756549,74694187,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(C)(=O)=O)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,KOVDAVMRVULTDV-HYFFOGBASA-N,"n-[[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-10-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-n-methylbenzenesulfonamide",44495881.0,555.170907016,1.6075,142.54999999999998
-BRD-K93707018,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccc(cc1)F,1.220220311,1.025206914,0.984041866,0.990301743,74743692,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1,OSRSQIVQCQDSHH-JVAFGIKQSA-N,"n-[(2r,3r)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-4-fluorobenzenesulfonamide",44485256.0,605.1665705839999,3.167300000000001,133.32
-BRD-K26686535,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1)NC(=O)CCC(F)(F)F,1.012559166,0.98239142,1.015011351,1.091559601,74879007,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC1=O,GUUSTFSMUQQLLJ-CSODHUTKSA-N,"4,4,4-trifluoro-n-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide",54614270.0,591.168462404,3.498800000000001,116.25
-BRD-K34106217,CCS(=O)(=O)N1CC[C@]2(CC1)CN([C@H](CO)c1c2c2ccc(cc2n1C)OC)S(=O)(=O)c1ccccc1,1.314222625,1.017896331,1.004590327,0.996913184,74903419,CCS(=O)(=O)N1CCC2(CC1)CN(S(=O)(=O)c1ccccc1)[C@H](CO)c1c2c2ccc(OC)cc2n1C,JHYRCNPSZGZDDU-HSZRJFAPSA-N,"[(1s)-2-(benzenesulfonyl)-1'-ethylsulfonyl-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol",60187545.0,547.1810777759999,2.6081000000000003,109.15
-BRD-K74000251,COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)C1CCCCC1,1.269659812,1.039846615,1.014469239,1.038222059,75177004,COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,QBAGBCUQNVORDR-FBTROWELSA-N,"n-[(3s,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide",54616590.0,687.355336656,5.330200000000005,134.71
-BRD-K40962712,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NS(=O)(=O)c1ccc(cc1)F,1.055827138,1.135836959,1.037861827,1.052286781,75531746,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1,ISSNNDUSBFKKCG-IUKKYPGJSA-N,"n-[[(2s,3s)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide",44497085.0,609.172718584,1.9008000000000005,151.14
-BRD-K51362310,CN1C[C@H]2[C@H](C1)S(=O)(=O)Cc1cnc(nc12)N(C)C,0.977812966,1.024141356,0.918178531,1.069593517,75602165,CN1C[C@@H]2c3nc(N(C)C)ncc3CS(=O)(=O)[C@H]2C1,XSFQUVCHFYFDGN-UWVGGRQHSA-N,"(2r,6r)-n,n,4-trimethyl-7,7-dioxo-7lambda6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine",125257771.0,282.115046816,-0.1314000000000001,66.4
-BRD-K29738524,NCCn1cccn1,0.995880838,1.082235171,0.975446437,1.032138235,75855088,NCCn1cccn1,UIWDESVQLUNCRV-UHFFFAOYSA-N,2-(1h-pyrazol-1-yl)ethan-1-amine,1133022.0,111.079647288,-0.1582000000000005,43.84
-BRD-K87814422,COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)C(=O)NC1CCCCC1)OCCCC[C@H](C)O2)[C@H](C)CO,0.953649766,0.960273355,0.982164629,0.964016378,75972112,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)OCCCC[C@H](C)O3)cc1,FCDLZXSDUOUWOT-FBTROWELSA-N,"3-cyclohexyl-1-[[(3s,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea",54615554.0,702.3662356880001,5.265600000000006,146.73999999999998
-BRD-K44152881,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)c1cnccn1)C1=CCCC1,0.992299939,0.997165798,0.988902642,1.050658455,76015467,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)c1cnccn1,KDJJTCSMQRMMRL-STSQHVNTSA-N,"n-[[(4r,5r)-8-(1-cyclopentenyl)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-pyrazinecarboxamide",54619691.0,500.2093411240001,2.5847000000000007,112.93
-BRD-K30331124,COc1ccc(cc1OC)/C=C/C(=CC(=O)/C=C/c1ccc(c(c1)OC)OC)O,0.854520896,0.936083099,0.994793656,0.764888092,76037488,COc1ccc(/C=C/C(=O)C=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC,ZMGUKFHHNQMKJI-UHFFFAOYSA-N,"1,7-bis-(3,4-dimethoxy-phenyl)-5-hydroxy-hepta-1,4,6-trien-3-one",468137.0,396.1572884879999,4.458600000000003,74.22000000000001
-BRD-K55750410,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)CCC(F)(F)F,0.113139794,0.952712664,0.976697845,1.029753763,76077911,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O,YGSKPMJEACRFEQ-YGKZAACZSA-N,"4,4,4-trifluoro-n-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]butanamide",44202513.0,618.227689444,5.370400000000005,111.21
-BRD-K67155745,C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1cccc2c1OCCCO2,0.9118123,0.968512337,1.042440994,0.949600684,76185283,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccc3c2OCCCO3)OCc2cn(nn2)CCCC1=O,ATOJIXFYNQCGDG-DCLXLUIPSA-N,"(8s,9s)-9-[[3,4-dihydro-2h-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one",44485082.0,501.295119348,2.0959,102.18
-BRD-K39441024,COC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c1ccccc1N=[N+]=[N-])c1ccc(cc1)OCCCO,1.576203765,0.583483579,0.868629717,0.932744139,76330375,COC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-],NKLOTRQBXJFNSF-SHQCIBLASA-N,"methyl (4r,5r)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5h-1,3-oxazole-4-carboxylate",23975603.0,527.1917169,6.004000000000005,174.87
-BRD-K97306687,C[C@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)Cl,0.912848028,0.998376535,1.002103861,0.992224987,76504567,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2,YZMLAJAJDAADFD-ZCKQCUHLSA-N,"3-(1,3-benzodioxol-5-yl)-1-[[(3s,9r,10r)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea",44619583.0,744.2595777,5.828900000000006,155.97
-BRD-K95899688,CS(=O)(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCC3CC3)O[C@@H](CO)[C@@H]1O2,1.040676782,1.012098109,1.011228339,1.087493779,76552271,CS(=O)(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCC3CC3)O[C@@H](CO)[C@@H]1O2,YSCGDHRCRJHNHR-FDZBUTDGSA-N,"2-[(1s,3r,4as,9ar)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-3-yl]-n-(cyclopropylmethyl)acetamide",54646707.0,410.1511575519999,0.9687999999999996,113.96
-BRD-K26544435,COc1ccc(cc1)-c1cnc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(cc1)OC)O2)[C@@H](C)CO,1.106391893,0.913357351,0.99921508,1.00481469,76569664,COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1,DQXOTYCHMPVTOU-IOKPGSKQSA-N,"n-[[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-n-methylbenzenesulfonamide",54628845.0,569.2195714599999,3.3066000000000018,118.5
-BRD-A25190497,Nc1ncccc1CN1CC[C@@]2(C1)CC(=O)NC2=O,0.951264966,0.934737976,0.978541158,1.046849951,76593150,Nc1ncccc1CN1CC[C@]2(CC(=O)NC2=O)C1,BAIGKAHCRJXHGN-ZDUSSCGKSA-N,"(5s)-7-[(2-aminopyridin-3-yl)methyl]-2,7-diazaspiro[4.4]nonane-1,3-dione",96576875.0,260.127325752,-0.0976000000000005,88.32
-BRD-K14693153,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)c1ccncc1,0.984352041,0.981330613,0.996363248,0.999786735,76614754,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2,VPWIZKHQYUSQSD-HIRWGAFWSA-N,"n-[(2r,3r)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide",44483431.0,546.247834808,3.4147000000000016,113.46
-BRD-K14456342,CCCNC(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC[C@H]21)CC(=O)NCc1ccncn1,1.114422949,0.900246884,1.073125218,1.021263871,76678072,CCCNC(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)NCc3ccncn3)CC[C@H]21,NMBKWUQOWCQAFA-FJIDUMEYSA-N,"(3s,6ar,8s,10ar)-3-hydroxy-8-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-n-propyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54658719.0,421.2325190920001,0.2118000000000018,125.91000000000004
-BRD-K44786736,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)Nc1cccc2ccccc12,0.872112639,0.769380234,1.007552186,0.913165097,76681448,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3cccc4ccccc34)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2,YBNZKBDLNSUZNE-ZLEIESQFSA-N,"1-[(2s,3r)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea",44502102.0,624.294785,5.493500000000005,112.6
-BRD-K44421266,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NC(=O)Cc1cn(c2ccccc12)C,1.134823646,0.96698846,1.023837748,0.957281378,76857304,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC1=O,HTBVGGFTFZKUKZ-VCEFOFBQSA-N,"n-[(2s,3s)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methyl-3-indolyl)acetamide",54614262.0,650.24266112,5.947300000000007,87.03999999999999
-BRD-K90072452,COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)CCCN(C)C,1.172693499,1.018737801,0.998827931,0.968511123,76906576,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)CCCN(C)C)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,XQZQISAZZDPKDJ-NOMHHCBYSA-N,"4-(dimethylamino)-n-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]butanamide",44492746.0,590.277420684,2.516300000000001,128.72
-BRD-K27758684,Cn1ccnc1,0.953458515,1.017578954,0.981965898,0.99976974,76925815,Cn1ccnc1,MCTWTZJPVLRJOU-UHFFFAOYSA-N,1-methylimidazole,1390.0,82.053098192,0.4200999999999999,17.82
-BRD-K83202795,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1c(noc1C)C)NC(=O)Cn1cnnn1,0.850494311,0.964568565,1.024215754,1.037013513,77043395,Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Cn3cnnn3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C,BMMBUFKEONYNDR-MCFFVMPBSA-N,"n-[(2r,3r)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide",54614252.0,590.227116428,0.3863400000000019,185.88
-BRD-K91531127,C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(cc2)C)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)Cl,1.118125924,0.834581263,0.95928909,1.035534851,77157585,Cc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,VVMLJOLDPBRLSP-CBUCOWSNSA-N,"n-[[(3s,9s,10s)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n,4-dimethylbenzenesulfonamide",44616607.0,735.2414851120001,5.565420000000007,142.55
-BRD-K94313034,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)C)NS(=O)(=O)c1cccs1,0.949291624,1.005812669,1.015594873,0.995110388,77191008,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)S(C)(=O)=O,NBTJEZXFWGVYQI-TWOQFEAHSA-N,"n-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide",44503812.0,545.1324133319999,1.5893,133.32
-BRD-K45173662,CN1CCN(CCO)CC1,0.908077077,1.063798115,0.984160484,1.024152222,77210663,CN1CCN(CCO)CC1,QHTUMQYGZQYEOZ-UHFFFAOYSA-N,1-(2-hydroxyethyl)-4-methylpiperazine,231184.0,144.126263132,-0.7739,26.71
-BRD-K19571649,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NS(=O)(=O)c1ccc(cc1)F,1.171382192,0.967950869,1.01126496,1.04279807,77358652,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,QILUDTBVFILERX-RWYJCYHVSA-N,"n-[(2s,3s)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-fluorobenzenesulfonamide",44499698.0,623.142375704,5.285400000000005,99.17999999999998
-BRD-K43978595,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCC(F)(F)F,1.115946299,0.949235671,1.003716322,1.034555917,77399963,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1,QKQHOPFIEPLIHC-QAAVFVPKSA-N,"4,4,4-trifluoro-n-[(3s,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide",44620194.0,689.32634086,6.913900000000009,91.34
-BRD-K88210938,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)NS(=O)(=O)C,1.053442203,0.963777049,1.006028345,0.963385575,77400548,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2,OYTCULGNUZNHAH-ZMPRRUGASA-N,"3-(1,3-benzodioxol-5-yl)-1-[[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-10-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea",44499378.0,548.1940849839999,2.1708,146.74
-BRD-K67399667,Cn1cnc(c1)S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCN(CC2)c2ccccc2)O[C@@H]1CO,0.924716006,1.015767268,0.979008886,1.021485618,77715912,Cn1cnc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)c1,ADNYLXRIKBBTKJ-XUVXKRRUSA-N,"n-[(2s,3r,6r)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2h-pyran-3-yl]-1-methyl-4-imidazolesulfonamide",54638352.0,475.188940028,0.1218000000000017,117.0
-BRD-K97142229,O[C@H]1COC[C@@H]2O[C@H](CC[C@H]2N(C1)C(=O)Nc1cccc(c1)Cl)CC(=O)NCc1ccccc1F,0.889238084,1.046472349,1.005363979,1.042738106,78045906,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)NCc1ccccc1F,QSKFIJGPRYPTIO-PRTQVNTJSA-N,,,505.177976928,3.3268000000000013,100.13
-BRD-K87367419,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)CC1CCCCC1)NC(=O)Nc1cccc2ccccc12,1.205447868,1.005538512,0.993122204,0.94354263,78052116,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2CC1=O,GFVUFKNBVACWEX-JQASONJCSA-N,"1-[(2s,3s)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea",54614335.0,586.351905952,6.144900000000006,94.14
-BRD-K30879337,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)C)NS(=O)(=O)C,1.155678788,0.989972918,1.00664948,1.015332805,78200181,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@@H]1CN(C)S(C)(=O)=O,IWRZAMROFNSHPA-XJKCOSOUSA-N,"n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]methanesulfonamide",44498831.0,463.144692268,0.1696000000000015,133.32
-BRD-K71136020,OC(=O)CCN1CCCCCC1=O,1.136626722,0.934403076,0.98782656,1.037234554,78216297,O=C(O)CCN1CCCCCC1=O,LVIWUACEPGXDSG-UHFFFAOYSA-N,3-(2-oxoazepan-1-yl)propanoic acid,16781789.0,185.10519334,0.8636999999999997,57.61
-BRD-K99353091,CCc1nc2ccc(cn2c1N(CCN(C)C)CC1CC1)C(=O)Nc1cccc(c1)OCC(=O)N(C)C,0.940550852,1.042210141,0.992966772,0.985075393,78362078,CCc1nc2ccc(C(=O)Nc3cccc(OCC(=O)N(C)C)c3)cn2c1N(CCN(C)C)CC1CC1,UOIMNOHXXMTZSC-UHFFFAOYSA-N,"3-[cyclopropylmethyl-[2-(dimethylamino)ethyl]amino]-n-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-ethylimidazo[1,2-a]pyridine-6-carboxamide",46948527.0,506.300539076,3.394000000000002,82.42
-BRD-K23327891,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(c3c(c2)OC(=CC3=O)c2ccc(cc2)O)O)[C@H](O)[C@H](O)[C@H]1O,0.966205881,1.009210236,0.995082278,0.958856284,78388388,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,RPMNUQRUHXIGHK-PYXJVEIZSA-N,rhoifolin,5282150.0,578.1635556399999,-1.0983000000000005,228.97
-BRD-K94193605,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NC(=O)C1CCCCC1,1.022975433,0.959884034,0.996582958,1.02918274,78544622,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,ORNNHAIJDBYIOA-WURXVLGASA-N,"n-[(2r,3s)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide",44502170.0,589.247412152,5.793200000000006,82.10999999999999
-BRD-K80082536,COCC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccc(cc1)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.439131205,1.064354288,0.981095619,0.999417819,78577157,COCC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,UHTWELFHWWILSH-STWLZBDKSA-N,"n-[[(4s,5s)-2-[(2s)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n,4-dimethylbenzenesulfonamide",54627420.0,550.180743428,2.082220000000001,113.45
-BRD-K23523584,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)c1ccncc1,0.967729684,0.999202923,1.011250477,1.042844368,78629557,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C,BGEURMKARXJWIC-HOZJOUCCSA-N,"n-[(2s,3r)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]pyridine-4-carboxamide",44489006.0,550.253982808,3.3227400000000022,150.13
-BRD-K74140090,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)Nc1ccccc1,0.914952253,1.040880152,1.007065819,1.012891356,78763614,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccccc3)c2O[C@H]1CN(C)C(=O)Nc1cccc2ccccc12,UZJMXTNLZSICLO-HFZPWKHCSA-N,"1-[[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(phenylcarbamoylamino)-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea",44202038.0,595.2794692840001,5.867800000000005,123.24
-BRD-K62452354,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Nc1cccc2ccccc12,1.032061589,1.007779019,0.973382627,0.914711738,78841769,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3cccc4ccccc34)ccc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1,DVQUFFYKIBJZKN-BVTPYHFJSA-N,"1-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea",44501469.0,656.336255888,7.431800000000008,94.14
-BRD-K30449085,C[C@H]1CCCCO[C@H](CN(C)C(=O)C2CCCCC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCC(F)(F)F,1.147034632,1.009696537,1.06739925,1.037717254,78846059,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O,KYEITDZJNROELE-HNFJUSDZSA-N,"n-[[(3s,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylcyclohexanecarboxamide",54615986.0,641.36517098,5.801800000000007,108.41000000000004
-BRD-K31358659,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1)NS(=O)(=O)c1ccc(cc1)F,1.13665195,1.004112801,0.993629597,1.000702966,78975766,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2CC1=O,ICGJMNFIRUJJTH-CEYNDMKZSA-N,"n-[[(2r,3s)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-n-methylthiophene-2-sulfonamide",44502822.0,625.138641584,3.157700000000001,133.32
-BRD-K79118924,C[C@H]1CCCCO[C@@H](CN(C)C(=O)C2CCCCC2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)F,1.046905178,0.997346764,1.030545381,1.024184094,79140942,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)C(=O)C1CCCCC1,BGBDZJBSTNCXBI-DWAIMSSFSA-N,"n-[[(3s,9r,10r)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylcyclohexanecarboxamide",49843396.0,675.3353501600001,5.460700000000006,125.48000000000002
-BRD-K50122977,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)Cc1cccnc1)-c1cncnc1,0.979349582,1.00867521,0.984743632,1.030514866,79157318,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)Cc1cccnc1,CMCJIQMGXDBYPD-IMWIBFENSA-N,"n-[[(4r,5r)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyrimidin-5-yl-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-pyridin-3-ylacetamide",54627803.0,525.2045900920001,2.0082999999999998,125.82
-BRD-A27628025,CCN1C[C@@]2(C)CC[C@H](OC)C34[C@@H]2[C@H](O)[C@]2(OCO[C@]52C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]5[C@H]2O)[C@@H]13,0.930383045,0.980609304,0.984836711,1.027367496,79161763,CCN1C[C@@]2(C)CC[C@H](OC)C34[C@@H]2[C@H](O)[C@]2(OCO[C@@]25C[C@H](OC)[C@H]2C[C@]3(O)[C@@H]5[C@H]2O)[C@@H]14,IHIZUKZPJAEJDO-JAHVSBGNSA-N,,,451.2570025239999,0.1250000000000023,100.85000000000002
-BRD-K91935686,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)C,0.862231038,0.848929513,0.99309992,0.954734271,79265053,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)O3)cc1,ZBBNPLMVFVREHD-PNCWTNKOSA-N,"n-[(3s,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide",44619951.0,719.321591916,6.742120000000009,108.41
-BRD-K88019075,CO[C@@H]1CN(C)C(=O)c2cc(ccc2OC[C@@H](C)N(C[C@H]1C)Cc1ccccc1C(=O)O)NC(=O)Nc1ccccc1F,1.004908968,1.006290859,1.038129714,0.912947361,79340442,CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H](C)N(Cc2ccccc2C(=O)O)C[C@H]1C,VBWDVQBFQIMOKU-GVNDJSPXSA-N,"2-[[(4r,7r,8s)-14-[(2-fluorophenyl)carbamoylamino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid",54636694.0,592.2697131240001,5.174100000000005,120.44
-BRD-K37589407,Oc1ccc(cc1)[C@H]1N2[C@@H]([C@@H](C(=O)N3CCN(CC3)c3ncccn3)[C@]11C(=O)Nc3ccc(cc31)C#CC1=CCCCC1)C(=O)O[C@@H]([C@@H]2c1ccccc1)c1ccccc1,0.912349767,1.077984511,0.997643406,1.000954088,79358210,O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)N1CCN(c3ncccn3)CC1)[C@]1(C(=O)Nc3ccc(C#CC4=CCCCC4)cc31)[C@H]2c1ccc(O)cc1,WNFSXFFCLBOKGT-VVOZKHNKSA-N,"(3r,3'r,4's,6'r,8's,8'as)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione",6729718.0,796.3373185080001,6.653900000000007,128.2
-BRD-K33996551,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(cc1)Cl)OCCCC[C@H](C)O2)[C@H](C)CO,0.975712831,0.958798765,0.981449862,1.089190617,79426823,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)O3)cc1,LLOVLPOCPYEDRT-OJQFFXEZSA-N,"1-[(3s,9r,10s)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea",44617997.0,730.2803131439999,6.108800000000008,146.73999999999998
-BRD-K62028013,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)N(C)C,0.94153317,0.840752705,0.975520381,1.034948803,79505553,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(N(C)C)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1,DBSYKIYQIPSYHN-DFIYOIEZSA-N,"n-[[(2r,3s)-9-(dimethylamino)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-n,4-dimethylbenzenesulfonamide",44504361.0,503.2453922840001,2.5307200000000005,90.39
-BRD-K68966044,CNC(=O)c1ccc2n(nnc2c1)C,0.948948865,0.98910398,0.986586526,0.996199399,79544628,CNC(=O)c1ccc2c(c1)nnn2C,BCDGMIKRUDBMCX-UHFFFAOYSA-N,"n,1-dimethyl-1h-1,2,3-benzotriazole-5-carboxamide",900756.0,190.08546094,0.3278999999999999,59.81
-BRD-K86208187,OC[C@@H]1O[C@@H](C[C@@H]2[C@H]1Oc1ccc(cc12)NS(=O)(=O)c1ccc(cc1)F)CC(=O)NCc1cccc(c1)F,1.232036259,0.961157341,0.989285718,0.985349219,79597309,O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccc(F)c1,IOAZXSSJEHBWSP-WHTZKJIOSA-N,"2-[(1s,3s,4as,9ar)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-3-yl]-n-[(3-fluorophenyl)methyl]acetamide",54647533.0,544.1479639920001,3.4665000000000017,113.95999999999998
-BRD-K19106401,CC(C)(C)[S@@](=O)N1Cc2cc(nc(c2[C@H]1CCO)-c1cccc(c1)-c1cccc(c1)C#N)C(=O)N1CCCCC1,0.85177991,1.12707244,0.975682793,1.013220722,79780178,CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N3CCCCC3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@H]1CCO,QJZRVXNBJYVZFW-VAJZRNNVSA-N,"3-[3-[(3r)-2-[(r)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-(piperidine-1-carbonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]benzonitrile",54649378.0,556.250812012,5.614680000000006,97.53
-BRD-K43656900,C[C@H]1CCCCO[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1c(noc1C)C,1.273469676,1.033056943,1.007045649,1.033685395,79890914,Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1cccc3ccccc13)OCCCC[C@H](C)O2,NIXHVEDTAGRRSB-BNGFFDTHSA-N,"1-[[(3s,9r,10s)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea",44620526.0,735.330184528,6.204840000000007,163.54000000000002
-BRD-K17552019,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)Cl)NC(=O)CCCN(C)C,1.012266413,1.045250158,1.080646572,1.058190324,79898195,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O,XAGUIJCYFDBWOM-OUDXUNEISA-N,"n-[(2s,3s)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide",44483990.0,594.227883648,3.161100000000002,119.49
-BRD-K20801538,C1Cc2ncnc(c2CCN1)N1CCOCC1,1.14836601,0.938234918,1.035609508,1.059239124,80101050,c1nc2c(c(N3CCOCC3)n1)CCNCC2,XIILMKDEHQCNKR-UHFFFAOYSA-N,"4-(6,7,8,9-tetrahydro-5h-pyrimido[4,5-d]azepin-4-yl)morpholine",97516695.0,234.148061196,0.0014000000000005,50.28
-BRD-K02139297,CC(C)NC(=O)N(C)C[C@H]1Oc2c(cccc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)C1CCCCC1,1.087490349,0.979281198,0.985389744,1.006871196,80210910,CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C,PKCNCLZVHJVMFK-DNVFCKCGSA-N,"n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]cyclohexanecarboxamide",44498430.0,502.315520444,3.4753000000000016,111.21
-BRD-A97616996,O=C1CCC(=O)N1Cc1cccc(c1)CN1C(=O)[C@]2(CC(=O)N(Cc3ccccc3)C2=O)c2ccccc21,1.128217836,1.030281302,1.011911756,1.091698734,80378350,O=C1CCC(=O)N1Cc1cccc(CN2C(=O)[C@]3(CC(=O)N(Cc4ccccc4)C3=O)c3ccccc32)c1,AZCQUMQYIKDCBR-PMERELPUSA-N,,,507.1794209,3.079300000000001,95.07
-BRD-K60308430,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cn(cn2)C)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1c(noc1C)C,1.220191939,0.968664374,1.000428745,0.994919827,80590868,Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)OCCCC[C@@H](C)O2,ZKAWFDGCTDZXHO-WENLUUPESA-N,"n-[(3r,9r,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide",54615463.0,710.2767690520001,2.9419400000000016,186.4
-BRD-K76594498,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NS(=O)(=O)c1ccc(cc1)C,0.977929901,1.016363524,0.979956344,1.046719267,80677133,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(Oc4ccccc4)cc2)O3)cc1,KMMQDOVCDINFEJ-ABGITXETSA-N,"n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide",44537729.0,657.2872570960001,5.869120000000006,108.41
-BRD-K96198015,CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.057722664,0.986413222,0.980148272,1.043763059,80783190,CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,ALBVOUUIQWHTKA-SKPFHBQLSA-N,"n-[[(4s,5r)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-pyrazinecarboxamide",54618165.0,514.2249911880001,2.4150000000000005,112.93
-BRD-K93040033,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)C(=O)C1CCCCC1)OCCCC[C@@H](C)O2)[C@H](C)CO,0.899489979,1.088492195,1.000958264,1.030788259,80803471,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@@H](C)O3)cc1,BGLDXYVALRKHCQ-DOKVQHETSA-N,"n-[[(3r,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylcyclohexanecarboxamide",44503704.0,666.399250068,6.173400000000008,129.67
-BRD-K00725367,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@H](CN(C)CC1CCCCC1)OCCCC[C@H](C)O2)[C@@H](C)CO,1.258480072,0.937775767,1.030830193,0.957589043,80809990,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)CC2CCCCC2)OCCCC[C@H](C)O3)cc1,BACUFSHCHJQBQC-PNCWTNKOSA-N,"1-[(3s,9r,10r)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea",49843408.0,652.419985512,6.646800000000008,112.6
-BRD-K33934400,COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)c1ccncc1,0.988797831,0.96732776,1.002444256,0.919373483,81057767,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)c4ccncc4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1,ARGQYBRCQDTIFU-GGJMMHKRSA-N,"n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide",54614259.0,596.2304704919999,2.8122000000000007,138.37
-BRD-K76380503,COc1cccc(c1)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O,1.116924884,0.955438441,0.963833944,1.019284896,81157860,COc1cccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(C)=O)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1,OHPZYOBQRAYBMQ-RRQZXNHTSA-N,"n-[[(4r,5r)-2-[(2r)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylacetamide",54621156.0,500.1981077439999,2.341900000000001,96.38
-BRD-K91813641,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)NC1CCCCC1,1.274157836,0.524523228,1.007224557,0.699697253,81186721,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1,CFABTZAAJDECGO-TVUFSCHNSA-N,"1-cyclohexyl-3-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea",44497692.0,628.362470636,6.214100000000006,103.37
-BRD-K63763884,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccncc1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.958632969,0.676601782,0.954680266,0.552923432,81264120,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H]1CN(C)Cc1ccncc1,AGQRDMGTSVKJPI-UMQWNRPGSA-N,"1-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea",44492569.0,599.2719392920001,5.025400000000004,107.03
-BRD-K37432594,C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2c(noc2C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)c1ccccc1,1.01333363,1.002946521,1.023313922,1.148731271,81477483,Cc1noc(C)c1NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,JPOFMEZHOCAOAD-GPYNCYNASA-N,"n-[(3r,9s,10s)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide",44501761.0,649.347548844,5.503140000000006,146.46999999999997
-BRD-K17298344,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1)NC(=O)Nc1cccc2ccccc12,0.94407459,1.01120124,0.924703089,0.99921214,81499790,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O,CRINWISNWGRUMB-GTNJKRJXSA-N,"1-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-naphthalen-1-ylurea",44484746.0,622.1919768080002,5.0861000000000045,128.28
-BRD-K98156994,CNC[C@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)Nc1cccc2ccccc12,1.00489557,1.020689955,0.963828628,1.044210308,81681317,CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,DSXVWRRZDLHRDJ-PHSVBEEISA-N,"1-[(3s,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea",44496919.0,576.331170508,5.498700000000006,112.16
-BRD-K71613707,CN1CCN(CC1)C(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CC2)O1,0.981948137,1.049150017,1.006889737,0.896382025,81866053,CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)C3CC3)O2)CC1,QJPWKQWEWCVYAD-ZJPYXAASSA-N,"2-[(3r,6as,8r,10as)-1-(cyclopropanecarbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methylpiperazin-1-yl)ethanone",54660523.0,395.242021156,-0.3035999999999963,82.55000000000001
-BRD-K07180724,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)F,0.953422817,1.01257503,1.011119774,1.067324716,81948619,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1,XEYIYKGOFGLUJR-PIMCHDTMSA-N,"1-[[(3r,9r,10r)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea",44620603.0,684.299299,5.585900000000006,137.51000000000002
-BRD-K54178965,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NC(=O)Nc1cccc2ccccc12,1.463772,0.934434532,0.948122432,0.983356837,82020627,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1,TXGYYWCQXDVHML-PQDHALMWSA-N,"1-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-naphthalen-1-ylurea",44202039.0,634.276690324,6.854700000000007,94.14
-BRD-K73104592,COc1ccc(cc1)CNC(=O)c1cc2c(c(n1)-c1cccc(c1)/C=C/C)[C@@H](CCO)N(C2)[S@](=O)C(C)(C)C,1.33108447,0.918965378,0.975608137,1.019641276,82175823,C/C=C/c1cccc(-c2nc(C(=O)NCc3ccc(OC)cc3)cc3c2[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)c1,CHUUKIFYUQSEQP-GAZSAWIUSA-N,"(3r)-2-[(r)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-n-[(4-methoxyphenyl)methyl]-4-(3-prop-1-enylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide",139032112.0,547.250477664,5.421600000000006,91.76
-BRD-K98099906,OC[C@@H]1O[C@H](CC[C@@H]1NC(=O)Nc1ccc2c(c1)OCO2)CC(=O)NCCCN1CCOCC1,0.901898137,0.997498268,1.012702231,0.943046691,82361370,O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@H](CO)O1)NCCCN1CCOCC1,WGFFUWNETOGMCB-LQWHRVPQSA-N,"2-[(2r,5s,6r)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-n-[3-(4-morpholinyl)propyl]acetamide",54638345.0,478.242749428,0.6739000000000015,130.62
-BRD-K56231613,C[C@H]1CCCCO[C@H](CN(C)Cc2ccc(cc2)C(=O)O)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1c(noc1C)C,1.043697536,1.074448298,1.008433286,0.986277607,82367335,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)OCCCC[C@H](C)O2,WXPDPYMUOYZNMX-PWRHEVILSA-N,"4-[[[(3s,9s,10s)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid",44620712.0,679.358113528,5.561140000000006,166.7
-BRD-K53547859,C[C@H]1CCCCO[C@@H](CN(C)C(=O)c2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1c(noc1C)C,0.963840143,1.035775118,1.013315809,1.007992942,82761332,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1ccccc1)OCCCC[C@H](C)O2,ZYVHDKVMTNNROX-WIZGYELTSA-N,"n-[[(3s,9r,10r)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylbenzamide",44620078.0,649.347548844,5.5031400000000055,146.47000000000003
-BRD-K21278316,COCC#Cc1cnc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccccc1OC)O2)[C@H](C)CO,0.908448151,0.991360535,0.984337555,1.066235553,82866541,COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccccc1OC)O2,QLAUDBVPXGXVFP-KHCICDEESA-N,"1-[[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea",54629513.0,510.2478348079999,2.472100000000001,113.46
-BRD-K69177353,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)Cl)NC(=O)CCN1CCOCC1,1.09950259,0.944292101,1.003023053,1.014774507,82886527,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCN3CCOCC3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1,FAJJPZOKCIXSCK-LGVUCKNBSA-N,"n-[(2s,3r)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-morpholin-4-ylpropanamide",44490673.0,622.222798268,2.5416000000000007,128.72
-BRD-K22520619,CN1CCN(CC#N)C(=O)C21CCN(CC2)C(=O)c1cnccn1,0.874068652,0.98334123,0.978635258,1.052654667,83038251,CN1CCN(CC#N)C(=O)C12CCN(C(=O)c1cnccn1)CC2,VKVKJGWHWSJTCH-UHFFFAOYSA-N,"2-[1-methyl-5-oxo-9-(pyrazine-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile",97495762.0,328.16477388000004,-0.2510199999999984,93.43
-BRD-K94918224,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1)-c1ccncc1,1.089297306,1.057071828,0.990146231,1.02453108,83190830,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1,ORLQWLKIYQCLNA-AXHZCLLHSA-N,"n-[[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-4-yl-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylbenzenesulfonamide",54625555.0,510.19369106,2.684400000000001,112.93
-BRD-K38150675,O[C@H]1COC[C@@H]2O[C@H](CC[C@H]2N(C1)S(=O)(=O)c1cccc(c1)Cl)CC(=O)N1CCOCC1,1.15416033,0.981753826,1.004993225,1.040704259,83461446,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)N1CCOCC1,KUDWUYQEYCKRCZ-LFGUQSLTSA-N,"2-[(3r,6ar,8r,10ar)-1-(3-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-morpholin-4-ylethanone",54660237.0,488.138399948,0.8869000000000007,105.61
-BRD-K92692750,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)c1cc(nn1C)C,1.055537649,0.99016838,1.06606201,1.049399922,83489136,Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)Nc2c(C)noc2C)[C@H](C)CN([C@@H](C)CO)C3=O)n(C)n1,CXAVNIKLPUWIQZ-DLYSWHJUSA-N,"n-[(2r,3r)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide",44496727.0,567.2805319040001,2.969660000000001,155.06
-BRD-K21164172,COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1Oc2ccc(cc2CC(=O)N(C[C@@H]1C)[C@@H](C)CO)NS(=O)(=O)C,1.002695533,0.947911094,0.993942961,1.024349324,83566977,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(C)(=O)=O)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,SDGDVDQIYUMQQH-LLJLJFOGSA-N,"n-[[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-n-methylbenzenesulfonamide",44491435.0,569.18655708,1.5364000000000004,142.54999999999998
-BRD-K22158609,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCC(F)(F)F,1.135148441,0.955113372,1.01029315,1.147566232,83654844,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)CCC(F)(F)F)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,NPOKHEBSKVPEPK-ZXPXOXBPSA-N,"4,4,4-trifluoro-n-[(3r,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide",54617338.0,685.300856472,5.392220000000006,125.48000000000002
-BRD-K37311258,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,1.205257181,1.018891003,0.999760653,1.06352899,83703023,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O1,ROBCYMQSLYDKEM-MZXQNBQBSA-N,"1-[[(3r,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea",44503428.0,695.3682842879999,7.443200000000009,132.47000000000003
-BRD-K49389293,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)C)NC(=O)Cc1cn(c2ccccc12)C,0.848399001,1.093837633,0.96906391,1.011527674,83744952,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)S(C)(=O)=O,OBWXFOAJUNDEMZ-OSOCVKALSA-N,"n-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide",44501484.0,570.251205936,2.3999000000000006,121.18
-BRD-K25314016,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)Nc1cccc2ccccc12,0.899130691,0.888027374,0.911389076,0.972956557,83889316,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2CC1=O,GQWDZONLPIYMSR-WHGPLQJCSA-N,"1-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea",44619974.0,672.331170508,7.557100000000008,103.37
-"7,8-DIMETHOXYFLAVONE",COc1ccc2c(=O)cc(-c3ccccc3)oc2c1OC,1.0596,0.907252336,0.979563759,0.69622429,84043398,COc1ccc2c(=O)cc(-c3ccccc3)oc2c1OC,KJRQQECDVUXBCO-UHFFFAOYSA-N,"7,8-dimethoxyflavone",689014.0,282.089208928,3.4772000000000025,48.67
-BRD-K78789413,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)CC1CCCCC1)NC(=O)Nc1ccc(cc1)F,1.079066621,0.994156066,0.983294226,1.025050578,84049310,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@@H]1CN(C)CC1CCCCC1,COSGGAMFLVSIQD-PBDKAQRYSA-N,"1-[(2s,3r)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-(4-fluorophenyl)urea",44499938.0,540.311184012,5.201900000000005,94.14
-BRD-K11051902,COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1Oc2ccc(cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)Cn1cnnn1,1.069018843,1.022511246,1.009049909,1.028604585,84172837,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Cn4cnnn4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1,DSKNKTWULLQHHS-OSWQYVSFSA-N,"n-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide",54614281.0,601.2318674599999,0.7901000000000012,169.07999999999998
-ANASTROZOLE,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,0.980155,0.962246177,0.982807101,0.83159776,84192884,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,YBBLVLTVTVSKRW-UHFFFAOYSA-N,anastrozole,2187.0,293.16404560800004,2.9287600000000014,78.28999999999999
-BRD-K12695722,CCS(=O)(=O)N1C[C@]2(C1)CN([C@@H](CO)c1c2c2ccc(cc2n1C)OC)S(=O)(=O)c1ccccc1,0.937860078,0.991851964,0.999458031,0.980916967,84295592,CCS(=O)(=O)N1CC2(C1)CN(S(=O)(=O)c1ccccc1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C,AWHIUQLFKYAFAA-NRFANRHFSA-N,"[(1r)-2-(benzenesulfonyl)-1'-ethylsulfonyl-7-methoxy-9-methyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol",60185119.0,519.1497776479999,1.8278999999999996,109.15
-BRD-K00002562,CN1N=C(SC1=NC(=O)C)S(=O)(=O)N,0.81865714,1.005336079,1.00847459,1.000107603,84299221,CC(=O)N=c1sc(S(N)(=O)=O)nn1C,FLOSMHQXBMRNHR-UHFFFAOYSA-N,methazolamide,4100.0,236.003782116,-1.4237999999999986,107.40999999999998
-BRD-K22470105,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1)NC(=O)c1ccncc1,0.973498862,1.019965489,0.988614886,0.896279571,84557770,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1,WZZYLTRVLJJVIQ-KHCICDEESA-N,"n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide",44502586.0,572.176326744,2.865100000000001,129.14
-BRD-K22719554,C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2c(noc2C)C)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1c(noc1C)C,0.805453284,1.083617126,0.968631289,0.996707343,84690511,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1c(C)noc1C)OCCCC[C@H](C)O2,PKMIHOSBIMZYOM-FWSQZTGUSA-N,"3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3s,9s,10s)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea",44488218.0,683.364261528,5.499680000000005,184.53
-BRD-K58789373,CC1=CNC=NC1=O,1.13164768,0.912970358,0.995568788,0.959780301,84749194,Cc1c[nH]cnc1=O,SHLJOANTPJWIHS-UHFFFAOYSA-N,"4-pyrimidinol, 5-methyl-",205324.0,110.048012812,0.0783199999999998,45.75
-BRD-K35236059,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)C#N,1.095300521,0.977581236,1.026450884,0.984155175,84815057,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1ccc(C#N)cc1,JHYNTZDYFWSDRU-JBYIUTFZSA-N,"4-cyano-n-[[(8r,9s)-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-n-methylbenzenesulfonamide",44505373.0,504.21548912399993,0.9949800000000006,141.64999999999998
-BRD-K13653070,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1)NC(=O)C1CC1,1.003647416,1.007627536,1.00988612,1.019989328,85008869,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O,PERMUMCNGJMNLD-GSHUGGBRSA-N,"n-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide",44490978.0,535.181077776,2.5663,116.25
-BRD-K52351965,OC[C@@H](Cc1ccccc1)NC(=O)C[C@H](CC=C)C(=O)NC[C@H](OC(=O)[C@@H](CCC=C)Cc1ccc(cc1)F)c1ccccc1,1.196167439,0.945909854,0.687121478,0.796071868,85113273,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)O[C@@H](CNC(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1)c1ccccc1,UMSXKPYDDCMRPB-VMOSJODRSA-N,,,614.3156006959999,5.6535000000000055,104.73000000000002
-3beta-HYDROXYCHOL-5-ENIC ACID,CC(CCC(=O)O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,0.202875,1.214913881,1.006168569,0.999601944,85227697,CC(CCC(=O)O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,HIAJCGFYHIANNA-UHFFFAOYSA-N,3-hydroxychol-5-en-24-oic acid,571977.0,374.282095076,5.427200000000005,57.53
-BRD-K07552680,C[C@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(cc2)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCC1,1.127495285,1.008209549,1.008549493,1.005557474,85385687,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)C3CCC3)cc2C1=O,QKJNFQLWKVVLBA-PKWXPSSRSA-N,"n-[(3s,9r,10s)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclobutanecarboxamide",73330367.0,626.3479634439999,5.523700000000006,120.44000000000004
-BRD-A53027521,CC(=O)N1CCC[C@@H](C1)C(=O)O,0.992340576,0.975694218,0.999452649,0.980149401,85433928,CC(=O)N1CCC[C@H](C(=O)O)C1,ODPIDTOGVIDBLN-ZETCQYMHSA-N,(3s)-1-acetylpiperidine-3-carboxylic acid,7131084.0,171.089543276,0.3294999999999998,57.61
-ATRANORIN,COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1O,0.91332,0.938793887,0.988051203,0.957720443,85541138,COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1O,YLOYKYXNDHOHHT-UHFFFAOYSA-N,atranorin,68066.0,374.100167536,2.546960000000001,130.36
-BRD-K17730221,C[C@@H]1CCCCO[C@H](CN(C)C(=O)C2CCCCC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCCCC1,1.018197839,1.079665014,1.028475376,1.075854475,85546228,C[C@@H]1CCCCO[C@H](CN(C)C(=O)C2CCCCC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O1,JGBMYHHCYDJRFV-ZJXZHUIYSA-N,"n-[(3r,9s,10s)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide",44503122.0,627.424736544,6.039600000000008,108.41000000000004
-BRD-K59519933,COc1ccc(cc1)C(=O)Nc1cccc(c1)CN1C(=O)[C@@]2(O[C@@H](CC(=O)N3CCC[C@H]3CO)[C@@H]([C@H]2C)[Si](C)(C)c2ccc(cc2)OC)c2ccccc21,1.231150844,1.020019138,1.035157272,0.982767589,85775676,COc1ccc(C(=O)Nc2cccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N5CCC[C@H]5CO)[C@H]([Si](C)(C)c5ccc(OC)cc5)[C@H]4C)c4ccccc43)c2)cc1,DZKPOODNILSOIL-NBGGGQHNSA-N,"n-[3-[[(3s,3's,4'r,5's)-5'-[2-[(2s)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide",23806812.0,747.333977438,6.092300000000006,117.64
-BRD-K15145965,C[C@H]1CCCCO[C@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCCCC1,0.959056414,0.973146229,1.027445039,1.009419231,86417779,C[C@H]1CCCCO[C@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O1,PJJFGNJDCNNRAD-CLFOAKAGSA-N,"n-[(3s,9s,10s)-9-[[cyclohexylcarbamoyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide",54615730.0,642.435635576,5.975000000000007,120.44000000000004
-BRD-K93798506,COCC(=O)Nc1ccccc1C(=O)O,0.942080203,1.146121738,1.046862607,0.968932074,86518529,COCC(=O)Nc1ccccc1C(=O)O,GHVIQOUJOOXOIN-UHFFFAOYSA-N,2-[(methoxyacetyl)amino]benzoic acid,836318.0,209.068807832,0.9697,75.63
-BRD-K70309258,COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F,1.269410915,0.794285455,0.894271957,0.941823047,86602139,COc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,NIGUPTAEWCVCOQ-SUCLBKFRSA-N,"1-[(3r,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea",54616648.0,764.3066701239999,6.474200000000008,146.74
-BRD-K14525826,NC(=O)c1cccc(c1)S(=O)(=O)N,1.106171735,0.98222718,1.027235386,1.006946151,86740080,NC(=O)c1cccc(S(N)(=O)=O)c1,AJVBPNRMKNARPG-UHFFFAOYSA-N,3-sulfamoylbenzamide,13668250.0,200.025563116,-0.5670999999999999,103.25
-BRD-K59515046,CN1CCC[C@H]1CO,0.967452638,1.028003985,0.992567822,0.868497079,86952780,CN1CCC[C@H]1CO,VCOJPHPOVDIRJK-LURJTMIESA-N,(2s)-1-methyl-2-pyrrolidinemethanol,643492.0,115.099714036,0.0728999999999998,23.47
-BRD-K34093723,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)c1cccnc1)-c1cccc(c1)C#N,0.971900092,1.044559301,1.01902937,1.05624064,86998088,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)C(=O)c1cccnc1,LWLJQIPOWVCYOM-DYLHXGEVSA-N,"n-[[(4s,5r)-8-(3-cyanophenyl)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylpyridine-3-carboxamide",54625801.0,534.1936910600001,3.161080000000002,123.83
-BRD-K64823749,OC[C@@H]1O[C@H](C[C@@H]2[C@H]1Oc1ccc(cc12)NS(=O)(=O)c1ccc(cc1)F)CC(=O)NCc1cccc(c1)F,1.293665913,0.995012957,1.048127082,0.901897446,87114584,O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccc(F)c1,IOAZXSSJEHBWSP-DJOAJLSESA-N,"2-[(1s,3r,4as,9ar)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-3-yl]-n-[(3-fluorophenyl)methyl]acetamide",54647535.0,544.1479639920001,3.4665000000000017,113.95999999999998
-BRD-K78178563,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)C1CC1,1.147211744,0.979945949,1.014589843,1.049031922,87136898,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1,KNGYCLJMGWSGRU-UDKTZTBJSA-N,"n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide",44488872.0,541.294056728,5.054200000000005,82.10999999999999
-BRD-K33621273,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)c1ccccc1)NC(=O)C1CCOCC1,1.043137328,1.006024209,1.003286279,1.032281415,87161741,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NC(=O)C3CCOCC3)cccc2C1=O,SKUQSXBSMYJTPF-DFIYOIEZSA-N,"n-[(2r,3s)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]oxane-4-carboxamide",44496189.0,559.2352215239999,2.592500000000001,125.48
-BRD-K73369964,OC[C@H]1[C@@H]([C@H]2CN(CC(=O)N12)S(=O)(=O)Cc1ccccc1)c1ccc(cc1)C#Cc1cccc(c1)F,1.370601369,0.947743584,0.647445256,1.050053626,87180384,O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@@H]2[C@@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@H](CO)N12,DNZKAZKDJGVWMF-FULLSBAXSA-N,"(6s,7r,8r)-4-benzylsulfonyl-7-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one",60190603.0,504.1519065,2.7264000000000017,77.92
-BRD-A22775826,CCN(CC)c1ccc(cc1)N1CC=C[C@@]23O[C@@H]4C=CCCOC(=O)[C@@H]4[C@H]2C(=O)N(CCCO)[C@@H]3C1=O,1.256615834,0.990226284,1.013849977,0.914468894,87184298,CCN(CC)c1ccc(N2CC=C[C@@]34O[C@@H]5C=CCCOC(=O)[C@@H]5[C@H]3C(=O)N(CCCO)[C@@H]4C2=O)cc1,BELSQXXLUPKVBZ-RIFZOBPSSA-N,,,509.2525858399999,1.9019,99.62
-BRD-K57691575,COCC#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@H]1CN(CC2=O)C(=O)c1ccncc1,1.054290638,1.022715881,1.038617236,0.920643692,87239652,COCC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)c4ccncc4)C[C@@H]23)cc1,DUFLBGPFMCCCEO-ONTIZHBOSA-N,"(6r,7s,8r)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one",60191288.0,405.168856216,0.8907999999999996,82.97000000000001
-BRD-K84155478,CC1(C)CC(=O)c2c(n(nc2C(F)(F)F)-c2ccc(c(c2)O[C@H]2CC[C@H](N)CC2)C(=O)N)C1,0.977100946,0.990527963,1.041344064,0.942400918,87329317,CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(O[C@H]4CC[C@H](N)CC4)c3)c2C1,DTGMZLLCANBXOG-MQMHXKEQSA-N,,,464.203525384,3.793800000000001,113.23
-BRD-K94463478,C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)NC1CCCCC1,1.030051338,0.913835437,0.998971114,0.962273071,87357303,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccccc1,QSGPOPCSEJFVKO-XJVVAVADSA-N,"1-[(3s,9r,10r)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-cyclohexylurea",49843070.0,672.355671004,5.257000000000005,137.51000000000002
-BRD-K87886529,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)C1CCC1)-c1ccc(cc1)C(=O)N(C)C,1.093234145,1.04047075,0.984518072,1.035605468,87561625,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CCC2)Oc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2S1(=O)=O,SWUCWXMCDNCWDY-UNVFRBQDSA-N,"4-[(4s,5r)-5-[[[cyclobutyl(oxo)methyl]-methylamino]methyl]-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-8-yl]-n,n-dimethylbenzamide",54618996.0,557.255956968,3.0825000000000014,107.46
-DIHYDROATRANORIN,COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(CO)c2O)c(C)c1O,0.9433,1.199206218,1.001253981,0.960781669,87836264,COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(CO)c2O)c(C)c1O,WHDBRSOTWRZEGF-UHFFFAOYSA-N,dihydroatranorin,5042858.0,376.1158176,2.226760000000001,133.52
-BRD-K36029679,C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)C)NC(=O)NC1CCCCC1,0.947929203,1.053380082,0.976833745,0.975779202,87919209,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2c(NC(=O)NC3CCCCC3)cccc2C1=O,LFGJXFPUWVSSCO-FVJLSDCUSA-N,"1-cyclohexyl-3-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]urea",44498371.0,510.251205936,2.2523,128.28
-BRD-K31791559,COc1cccc(c1)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC(F)(F)F)O[C@@H]1CO2,1.139894153,1.004193514,1.046393469,0.900540388,87958355,COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)NCC(F)(F)F)O[C@@H]2CO3)c1,RKECGHSSKXUWCJ-KAGYGMCKSA-N,"n-[(2r,4as,12as)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide",54654073.0,535.193020276,3.396700000000002,106.20000000000002
-BRD-K35093164,Nc1nc(cs1)-c1ccc(cc1)F,1.096360522,0.990311133,1.057385849,1.128567304,88033413,Nc1nc(-c2ccc(F)cc2)cs1,WSOKJBHBMAGBIP-UHFFFAOYSA-N,"4-(4-fluorophenyl)-1,3-thiazol-2-amine",722371.0,194.031397444,2.5314000000000005,38.91
-BRD-K49148914,C[C@H]1CCCCO[C@@H](CN(C)CC2CCCCC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1c(noc1C)C,1.041955012,0.968626729,0.979300633,0.985353695,88085711,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)CC1CCCCC1)OCCCC[C@H](C)O2,OEXHVNKOXFJQTP-OWNVZFKLSA-N,"1-[(3s,9r,10r)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea",49843297.0,641.4152344799999,6.243040000000007,129.4
-BRD-K48894308,CN(C)CC(=O)N1[C@H]2CN3C(=O)C=CC=C3[C@@H]1[C@@H]([C@H]2CO)C(=O)NCc1ccccc1,0.826692327,1.006916466,1.017706968,1.033738544,88235239,CN(C)CC(=O)N1[C@@H]2c3cccc(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCc1ccccc1,ZVHYNPKYVAIPOU-FBRLZHCOSA-N,"(1s,9r,10r,11r)-n-benzyl-12-[2-(dimethylamino)acetyl]-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide",54661879.0,424.211055376,0.2165000000000023,94.88
-BRD-K93702979,OC[C@@H]1CC[C@@H]2O[C@H](CCc3ccc(cc3)C#Cc3ccccc3)[C@@H](C[C@@H]2O1)n1cc(nn1)-c1ccccc1,1.074152573,1.065799769,0.822636718,1.026963148,88328656,OC[C@@H]1CC[C@@H]2O[C@H](CCc3ccc(C#Cc4ccccc4)cc3)[C@H](n3cc(-c4ccccc4)nn3)C[C@@H]2O1,UPJSMTQXUZGFIP-LQNANCNSSA-N,"[(2r,3r,4as,6s,8as)-2-[2-[4-(2-phenylethynyl)phenyl]ethyl]-3-(4-phenyltriazol-1-yl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]methanol",60193873.0,519.252191916,5.216200000000005,69.4
-BRD-K08519668,C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccncc1)NC(=O)Nc1cccc2ccccc12,1.008023501,0.736444651,0.852775549,0.927071568,88348665,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2CC1=O,QYOWCAGNJDGPGP-XNSHOJTPSA-N,"1-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea",44496756.0,581.300204728,5.159800000000004,107.03
-BRD-K75769795,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccccc1)NC(=O)Cn1cnnn1,0.983452335,1.109507668,0.961981694,1.033652987,88394215,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cn3cnnn3)ccc2O[C@@H]1CN(C)Cc1ccccc1,MRTUDWMGPLDFDG-YDIMBITNSA-N,"n-[(2s,3r)-2-[[benzyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide",44492788.0,507.25940253600015,1.6638999999999995,125.71
-BRD-K62091740,CSC1=NC(=O)C(=NN1)C,1.103615783,1.029098092,1.043253436,0.940562307,88583194,CSc1nc(=O)c(C)n[nH]1,RJIJIPUHQPCXHM-UHFFFAOYSA-N,"6-methyl-3-methylsulfanyl-4h-[1,2,4]triazin-5-one",135418997.0,157.030982844,0.1952199999999999,58.64
-BRD-K68850068,Cn1cnc(c1)S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)Nc2ccccc2)O[C@@H]1CO,0.941336543,1.049832342,0.99476034,0.982746351,88640106,Cn1cnc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)Nc3ccccc3)O[C@@H]2CO)c1,RBSFMPJGBWLQPI-OWCLPIDISA-N,"2-[(2s,3s,6s)-2-(hydroxymethyl)-3-[(1-methylimidazol-4-yl)sulfonylamino]-3,6-dihydro-2h-pyran-6-yl]-n-phenylacetamide",54644620.0,406.131090804,0.4116999999999991,122.55
-BRD-K30229575,COc1ccc2c3c(n(c2c1)C)[C@H](CO)N(Cc1cc(cc(c1)OC)OC)C[C@]13CN(C1)C(=O)CN1CCOCC1,1.036279275,0.974761451,1.011563388,0.99357608,88668679,COc1cc(CN2CC3(CN(C(=O)CN4CCOCC4)C3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)cc(OC)c1,SKQWQCBKHSETNS-MHZLTWQESA-N,"1-[(1r)-2-[(3,5-dimethoxyphenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-(4-morpholinyl)ethanone",60185212.0,564.2947849999999,2.1655,88.87
-BRD-K15590568,O[C@H]1COC[C@H]2O[C@H](CC[C@@H]2N(C1)C(=O)c1cnccn1)CC(=O)NCc1ccc(cc1)Oc1ccccc1,1.10243982,1.028966798,1.006019873,1.002363552,88981985,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Oc2ccccc2)cc1,PYTZHGBIVUXMTM-UFLJZRJVSA-N,"2-[(3r,6as,8r,10as)-3-hydroxy-1-(pyrazine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-[(4-phenoxyphenyl)methyl]acetamide",54658932.0,532.232184744,2.7249,123.11
-BRD-K24714376,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)C(=O)Cc1cccnc1)C#CCc1ccccc1,1.027149994,1.032346698,1.01566508,0.968197999,89038204,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)Oc2ncc(C#CCc3ccccc3)cc2C1=O,POWYSMBHWKDLMY-SXDGJLEOSA-N,"n-[[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-2-pyridin-3-ylacetamide",46903695.0,526.258005568,2.992000000000001,95.86
-BRD-K08413858,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NC(=O)CCN1CCOCC1,0.853628771,1.01189594,0.98340212,1.001007114,89215720,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)CCN4CCOCC4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1,CFWHMJCEZZVTFH-CWHUZLPRSA-N,"n-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-morpholin-4-ylpropanamide",44500571.0,616.293070748,2.1255200000000007,128.72
-BRD-K01888188,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.98404729,1.018441103,1.009085683,1.046199226,89463213,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@@H]1CN(C)Cc1ccccc1,VLRRSNRTLSBPAL-LGVUCKNBSA-N,"1-[(2s,3r)-2-[[benzyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea",44499386.0,584.26104026,5.701500000000006,94.14
-BRD-K03154735,CO[C@H]1CN(C)C(=O)c2cc(ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)CN(C)C)NC(=O)c1ccc(cc1)F,1.17392074,0.973527029,1.02841275,1.060875139,89540902,CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C,JWVSYBUNCRQTID-MHPIHPPYSA-N,"n-[(4s,7s,8r)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide",54632346.0,528.274798504,2.9722000000000017,91.42
-BRD-K13289658,CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)Nc1cccc2ccccc12,1.108655552,0.961630899,0.992349706,1.030151539,89589869,CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C(=O)N([C@@H](C)CO)C[C@H]1C,DSXVWRRZDLHRDJ-WIZGYELTSA-N,"1-[(3s,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea",44495039.0,576.331170508,5.498700000000006,112.16
-BRD-K20287756,C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cccs2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)C,0.987155512,1.018030935,1.0330184,0.966172045,89614857,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)S(=O)(=O)c1cccs1,JCRGMXJTMNAKQK-IZZGNVEXSA-N,"n-[[(3s,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylthiophene-2-sulfonamide",44494134.0,631.205578272,3.235800000000002,142.55
-DESIPRAMINE HYDROCHLORIDE,CNCCCN1c2ccccc2CCc2ccccc21.Cl,1.0401,0.884429041,0.986686069,0.565223875,89664412,CNCCCN1c2ccccc2CCc2ccccc21.Cl,XAEWZDYWZHIUCT-UHFFFAOYSA-N,desipramine hydrochloride,65327.0,302.154976416,3.954600000000004,15.27
-BRD-K97227538,C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(cc2)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)C,1.101012713,0.918634168,0.761231724,0.536012795,89801091,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)O3)cc1,QVHOUQFQIBTSDR-VAQOQGKESA-N,"n-[(3s,9s,10s)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide",54617430.0,719.271035652,5.051120000000005,142.55
-BRD-K01055352,COC(=O)c1ccc(cc1)[C@@H]1C[C@H](OCCCCO)OC(=C1)C(=O)N1CCOCCOCCOCCOCC1,0.964006316,1.024868308,1.026421142,0.987133077,89931494,COC(=O)c1ccc([C@H]2C=C(C(=O)N3CCOCCOCCOCCOCC3)O[C@@H](OCCCCO)C2)cc1,FUIAJQYWNZEDSK-AZGAKELHSA-N,"methyl 4-[(2r,4r)-2-(4-hydroxybutoxy)-6-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-3,4-dihydro-2h-pyran-4-yl]benzoate",6669578.0,551.2730465119998,1.8848000000000007,122.22
-BRD-K56943858,Cc1ccc(cc1)S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC[C@@H]21)CC(=O)NCc1ccc(cc1)C(F)(F)F,1.068619036,0.971525096,0.990054285,1.050527529,89939342,Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccc(C(F)(F)F)cc4)CC[C@@H]32)cc1,ZLKUWIHLLNKVGJ-AWAHEQQVSA-N,,,556.185492372,3.018320000000001,105.17000000000002
-BRD-K88519047,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1)C#Cc1ccccc1F,1.013039847,1.00781408,0.971857886,0.925372532,89988463,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1,UQXHHZOTFXJWSL-BVFVYWQFSA-N,"n-[[(2s,3r)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyloxane-4-carboxamide",54629861.0,523.248249408,2.7256,92.2
-BRD-K71122173,C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)C)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc2c(c1)OCO2,0.992077931,0.957992602,0.913900515,0.991259275,90020928,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc5c(c4)OCO5)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,FIXJXFANFVNVGW-NUNJUMJCSA-N,"1-(1,3-benzodioxol-5-yl)-3-[(3s,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea",44618830.0,724.3142001159999,5.483920000000007,155.97
-BRD-K08100575,COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@H](C)CO)NS(=O)(=O)C,1.0542176,1.020362885,1.034852134,1.034448372,90169670,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(C)(=O)=O)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1,SDGDVDQIYUMQQH-GGUMNFRJSA-N,"n-[[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-n-methylbenzenesulfonamide",44492014.0,569.18655708,1.5364000000000004,142.54999999999998
-BRD-K62472267,CCOC(=O)/C(=N/O)c1csc(n1)N,0.956266461,0.950327707,0.987911962,0.974425755,90357793,CCOC(=O)/C(=N/O)c1csc(N)n1,BTEPYCPXBCCSDL-UHFFFAOYSA-N,ethyl 2-(2-aminothiazole-4-yl)-2-hydroxyiminoacetate,6738988.0,215.036462148,0.4667,97.8
-BRD-K95636105,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(cc1)F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,1.204970161,1.016276512,1.026754588,0.986904156,90360715,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,ZCWARIVHRGPGGB-RNHFSVANSA-N,"(2s)-2-[(4r,5r)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol",54621827.0,504.209421376,2.724200000000002,79.31
-BRD-K63178653,COC(=O)C(CC#Cc1ccc2c(c1)[C@]1([C@H]([C@H]3N([C@@H]([C@@H](OC3=O)c3ccccc3)c3ccccc3)[C@H]1c1ccc(cc1)O)C(=O)N1CCc3cc(c(cc3C1)OC)OC)C(=O)N2)C(=O)OC,0.835974346,1.00851207,0.991915337,1.025589956,90394388,COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](c2ccc(O)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)N1CCc2cc(OC)c(OC)cc2C1)C(=O)OC,LRUVQMDSTXJVHA-ZJIFALOXSA-N,"dimethyl 2-[3-[(3s,3's,4'r,6's,8'r,8'ar)-8'-(6,7-dimethoxy-3,4-dihydro-1h-isoquinoline-2-carbonyl)-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate",6729335.0,889.3210593240001,5.969100000000005,170.23999999999998
-BRD-A11626538,COCC(=O)N1[C@@H]2CC[C@H]1COC2,1.143639686,1.003519518,1.041604912,0.95791051,90545832,COCC(=O)N1[C@@H]2CC[C@H]1COC2,OVKCCHOGWOQQBD-OCAPTIKFSA-N,"2-methoxy-1-[(1r,5s)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]ethanone",95985937.0,185.10519334,0.0225999999999997,38.77
-BRD-K99487558,C[C@@H]1CCCCO[C@@H](CN(C)CC2CCCCC2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCCCC1,1.137972851,0.901146245,1.010122303,1.049798311,90557389,C[C@@H]1CCCCO[C@@H](CN(C)CC2CCCCC2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O1,NILCQTKEVAIMRT-XTBAQLHPSA-N,"n-[(3r,9r,10r)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide",44620356.0,613.445471988,6.513000000000008,91.34
-BRD-K50910094,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2c(noc2C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCCCC1,0.912022536,1.005221316,1.018024137,1.041958796,90889806,Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C,MVOZNHNYFZBTGM-WDCHQWTNSA-N,"n-[(3r,9r,10r)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide",44617052.0,655.3944990360001,5.769640000000006,146.46999999999997
-BRD-K10499894,COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1Oc2c(cccc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)C1CCOCC1,1.075259483,0.973337318,1.074843084,1.041373243,91016263,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)C4CCOCC4)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,KUMTZIUPXZKNDA-XMERXJNXSA-N,"n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide",44491382.0,589.2457862079999,2.6011000000000006,134.70999999999998
-BRD-K67121398,C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c1cccc(c1)OCCO)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O,0.84901727,0.927427466,0.990510787,0.982797003,91050205,C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@H]2C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N2[C@H]1c1cccc(OCCO)c1,USACJICYHIUIEF-FWEHEUNISA-P,"4-[[(3s,6r,7s,8as)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-3-[4-(trimethylazaniumyl)butyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]butyl-trimethylazanium",23891528.0,561.38792257218,1.293400000000004,107.97
-BRD-K46786779,CO[C@H]1CN(C)C(=O)c2ccc(cc2OC[C@@H](C)N(C[C@H]1C)Cc1cccnc1)NC(=O)C1CCOCC1,1.050737886,0.965151664,1.010686224,1.032212539,91151593,CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C,WKEXGOGKUVDBJI-GNMOFYLKSA-N,"n-[(4r,7r,8r)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]oxane-4-carboxamide",54636705.0,524.29987038,3.4529000000000023,93.23
-BRD-K67022122,C[C@H]1CCCCO[C@@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,1.094430029,0.95891393,1.021092683,1.023417572,91259116,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O,DTNITAAWUQGUSN-PNRRQJFUSA-N,"3-cyclohexyl-1-[[(3s,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea",54615289.0,701.4152344799999,7.253400000000008,132.47000000000003
-BRD-K28929653,Cn1nccc1CO,0.954223774,1.049306714,0.978093031,0.995686296,91322892,Cn1nccc1CO,WQFOGLYQVFBDEY-UHFFFAOYSA-N,(1-methyl-1h-pyrazol-5-yl)methanol,11815316.0,112.063662876,-0.0875999999999999,38.05
-BRD-K70357895,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@@H]1CN(C)C(=O)CN1CCOCC1)/C=C/c1ccccc1,0.946104262,1.031350274,0.973713283,1.010675296,91660263,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CN2CCOCC2)Oc2ncc(/C=C/c3ccccc3)cc2C1=O,IBJZSIVAOQZUGO-VVZHRXSXSA-N,"n-[[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-phenylethenyl)-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-2-morpholin-4-ylacetamide",139032304.0,522.284220316,2.262700000000001,95.44
-BRD-K00179355,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)c1ccncc1,1.054701534,1.039647739,1.034441966,1.056711399,91716060,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O1,OANCONKVZGQSHB-IULAASEQSA-N,"n-[(3r,9r,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide",44619373.0,602.346820572,5.261400000000006,104.23
-BRD-K21292596,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.326053308,0.958414369,0.980532414,0.950534316,91739065,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2,DDKAONHFXKEPHW-DRGJWEBESA-N,"3-(1,3-benzodioxol-5-yl)-1-[[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea",44499028.0,657.241033088,5.462100000000005,141.70000000000002
-BRD-K51949891,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)Cl,0.981179434,0.971060283,1.007798923,1.004984332,91956387,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1,QMCFBRPLMVFDBX-GAQVVXLESA-N,"4-chloro-n-[(3s,9r,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide",44620125.0,739.2669695000001,7.087100000000009,108.41
-BRD-K86211834,COc1ccc(cc1)C#Cc1ccc2c(c1)[C@]1([C@H]([C@H]3N([C@@H]([C@@H](OC3=O)c3ccccc3)c3ccccc3)[C@H]1c1ccc(cc1)O)C(=O)NC[C@H](O)c1ccccc1)C(=O)N2,0.769773143,0.951390622,1.002069279,1.072349504,91962579,COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3)[C@H](c3ccc(O)cc3)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1,TXKPWPUOPAZYEA-IVHFZASPSA-N,"(3s,3's,4'r,6's,8'r,8'ar)-6'-(4-hydroxyphenyl)-n-[(2r)-2-hydroxy-2-phenylethyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide",6729296.0,795.294450652,6.921400000000009,137.43
-BRD-K65148580,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1c(noc1C)C,1.028026182,1.139327946,0.953997242,0.976866799,92347318,Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(C(F)(F)F)cc1)OCCCC[C@@H](C)O2,CBAAPWVHONFTKW-OBFUEJMCSA-N,"n-[(3r,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide",44502929.0,724.311755504,6.038540000000007,134.44
-BRD-K03378470,CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NS(=O)(=O)c1cn(cn1)C,0.91795772,1.020757581,1.019521048,0.854182333,92457758,CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@H](C)CO)C[C@H]1C,VCGJBQKPAYQRQW-DVAKJLRASA-N,"1-[[(3r,9s,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea",44618915.0,636.3305188759999,3.066200000000002,155.32999999999998
-BRD-K84115994,CN(C)CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1,0.917348931,0.964358447,1.000786441,1.045385736,92479819,CN(C)CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1,PQTUKPDNZOEORX-RMVXJAJNSA-N,,,469.22465684,0.4426000000000035,108.41
-BRD-K22825029,C[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)N[C@@H](C)c1ccccc1,1.028612773,0.998361916,0.994760446,0.973823432,92566328,C[C@H](NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@H]1C)c1ccccc1,VBARFQGDBKSOKL-QAAVFVPKSA-N,"1-[[(10r,11r)-13-[(2s)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-[(1s)-1-phenylethyl]urea",56835533.0,529.294056728,5.114100000000005,82.11
-BRD-K53023014,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NS(=O)(=O)c1c(noc1C)C,1.087668341,1.071453484,1.039371067,1.026302748,92833316,COc1ccc(NC(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,LQZSQFWZFDRHAX-RICRHEPGSA-N,"1-[[(3r,9r,10r)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea",54615197.0,715.325099148,5.060240000000006,172.76999999999998
-BRD-K14913565,NC1(CCC1)c1ccc(cc1)F,0.932158361,1.00246256,0.990915421,1.026527004,92891096,NC1(c2ccc(F)cc2)CCC1,PAPAYUQUJVLXAF-UHFFFAOYSA-N,1-(4-fluorophenyl)cyclobutanamine,24274285.0,165.095377604,2.1636,26.02
-BRD-K04049956,C[C@H]1CCCCO[C@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)F,0.988038795,0.950788283,1.001849705,1.015940703,92911675,C[C@H]1CCCCO[C@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1,RITGTZKQJYSQFB-DXCNDIKUSA-N,"3-cyclohexyl-1-[[(3s,9s,10s)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea",44620046.0,669.3901626039999,6.239300000000006,132.47000000000003
-BRD-K54695001,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2)NS(=O)(=O)c1c(noc1C)C,0.96159398,1.014325147,1.025122421,0.904300958,92919324,Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc3c(c1)OCO3)O2,DTEXLAAZNSIQKQ-DLEQGYHRSA-N,"n-[(2s,3r)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide",44490072.0,600.2253851119999,3.173040000000001,143.66999999999996
-BRD-K00069709,C[N+](C)(C)CCCl,1.03431896,0.913194337,0.979947518,1.05938954,93039322,C[N+](C)(C)CCCl,JUZXDNPBRPUIOR-UHFFFAOYSA-N,chlormequat,13837.0,122.07310351609,0.9314,0.0
-BRD-K60127472,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)C(F)(F)F)NS(=O)(=O)C,1.140192758,1.044398566,1.041025035,1.022766193,93069244,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1,GHSBNWVRWBOOLF-HOIFWPIMSA-N,"n-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]methanesulfonamide",44491402.0,543.201476784,3.429000000000002,99.17999999999998
-BRD-K94868526,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)Nc1ccc(cc1)F,1.021792684,0.879754177,1.015215033,0.995801437,93162507,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1,SRDFRCAGSGXFIC-IUKKYPGJSA-N,"1-(4-fluorophenyl)-3-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]urea",44495735.0,588.2166319960002,2.744,146.10000000000002
-BRD-K39477400,COC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2C)O1,1.128039902,1.068727573,1.017536609,1.022627806,93242493,COC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2C)O1,AEGOTLNKKIEKGQ-VQHPVUNQSA-N,"methyl 2-[(3r,6ar,8r,10ar)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate",54659057.0,413.150823204,0.8561199999999998,102.37000000000002
-BRD-K75161265,OC(=O)C1(CCCC1)c1cccs1,0.869595913,1.003421488,1.010055543,1.039425651,93405094,O=C(O)C1(c2cccs2)CCCC1,CZCLTIDPEQAYOD-UHFFFAOYSA-N,1-(thiophen-2-yl)cyclopentane-1-carboxylic acid,23294886.0,196.055800624,2.6445000000000007,37.3
-BRD-K13294755,COc1ccc(cc1)[Si](C)(C)[C@@H]1[C@@H](C)[C@@]2(O[C@H]1CCn1cc(nn1)CCO)C(=O)N(C)c1ccccc12,1.158395225,0.986919804,0.996600827,1.013243032,93416995,COc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc(CCO)nn3)O[C@@]3(C(=O)N(C)c4ccccc43)[C@@H]2C)cc1,KAQTYLMTUSTTOD-IXPOFHIQSA-N,"(3s,3's,4'r,5's)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethylspiro[indole-3,2'-oxolane]-2-one",44511176.0,520.250582162,3.1042000000000014,89.71
-BRD-K37993183,O[C@H]1COC[C@H]2O[C@H](CC[C@@H]2N(C1)C(=O)c1ccncc1)CC(=O)NC1CCC1,0.980072124,1.006228595,0.995776892,1.011549393,93473075,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NC1CCC1,CTCPSWIUXSZTMR-AKHDSKFASA-N,"2-[(3r,6as,8r,10as)-3-hydroxy-1-(pyridine-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-cyclobutylacetamide",54658425.0,403.210721028,0.8898999999999995,100.99
-BRD-K85287166,Cc1nc(cs1)-c1cccc(c1)F,0.985456623,1.005972736,1.02217802,0.99989719,93491738,Cc1nc(-c2cccc(F)c2)cs1,OQHCJBDMSRJDIE-UHFFFAOYSA-N,"4-(3-fluorophenyl)-2-methyl-1,3-thiazole",4228579.0,193.036148476,3.257620000000001,12.89
-BRD-K82128876,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)F)NS(=O)(=O)c1c(noc1C)C,1.00865992,1.054442303,1.047111787,1.073981968,93596374,Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)O2,OPUGAVQNYJACAT-YPBQGGFRSA-N,"n-[(2r,3r)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide",44489486.0,624.172384236,2.772140000000001,159.34999999999997
-BRD-K65008761,CC(=O)c1cncnc1,0.880809344,1.013923847,0.991047955,1.004925297,93627842,CC(=O)c1cncnc1,COTYNDRSENVEFI-UHFFFAOYSA-N,1-(pyrimidin-5-yl)ethan-1-one,572308.0,122.048012812,0.6792,42.85
-BRD-K39966487,CC(=O)NC1=C(O)NC(=NC1=O)SCC(=O)N1CCOCC1,1.106544532,1.000471702,0.98853715,1.021361208,93811043,CC(=O)Nc1c(O)[nH]c(SCC(=O)N2CCOCC2)nc1=O,OMMDHOKQTOEODH-UHFFFAOYSA-N,"n-[4,6-dihydroxy-2-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-pyrimidin-5-yl]-acetamide",546128.0,328.084140612,-0.6151999999999997,124.62
-BRD-K98810653,C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)Oc1ccc(cc1)C,1.146041835,0.989625246,0.987107639,1.034220551,93915123,Cc1ccc(OC(=O)N(C)C[C@@H]2OCc3ccccc3-c3ccccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,PMCUDQOGLWYNQY-BOSRLCDASA-N,"(4-methylphenyl) n-[[(10r,11s)-13-[(2s)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-n-methylcarbamate",56835208.0,516.262422252,5.150720000000005,79.31
-BRD-A38725185,O=S1(=O)CC[C@@H](C1)S(=O)(=O)N1CCOCC1,1.013536228,1.01176989,0.984081241,1.03075115,93933407,O=S1(=O)CC[C@H](S(=O)(=O)N2CCOCC2)C1,RVUAEEMGJBNWPK-QMMMGPOBSA-N,"(3s)-3-morpholin-4-ylsulfonylthiolane 1,1-dioxide",7071013.0,269.03916458000003,-1.1644999999999983,80.75
-BRD-K90826533,Nc1nc(nc(n1)-c1ccccc1)N,0.958033901,0.961505103,0.991244151,0.998122936,94187967,Nc1nc(N)nc(-c2ccccc2)n1,GZVHEAJQGPRDLQ-UHFFFAOYSA-N,"2,4-diamino-6-phenyl-1,3,5-triazine",7064.0,187.085795288,0.7030000000000001,90.71
-BRD-A20234588,C[C@@H](N)c1cnn(c1)-c1ccccc1F,1.03143813,0.982781529,1.010159728,0.980414248,94269753,C[C@@H](N)c1cnn(-c2ccccc2F)c1,HCVXCUZUZSTSEE-MRVPVSSYSA-N,(1r)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethanamine,25755305.0,205.101525604,2.0311,43.84
-BRD-K32030470,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc2c(c1)OCO2,1.054627159,1.046939702,0.994445412,0.926735182,94412929,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O1,WTZUAQXHBGVANS-WEVAMHJFSA-N,"1-[[(3r,9r,10s)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea",44497198.0,757.3298480920001,7.037500000000008,150.93
-BRD-K63976444,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NS(=O)(=O)C,0.978243067,1.01635061,0.990736956,1.017639414,94439326,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1,KBLDESISJTZKPD-VKJFTORMSA-N,"n-[[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-10-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide",44483726.0,529.166490332,0.3324000000000021,151.14
-BRD-K33119157,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NC(=O)C1CC1,1.08486621,0.978323739,1.020908047,1.11262889,94563329,Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)C4CC4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,NSDYLAAAQSLQKB-YDIMBITNSA-N,"n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide",44498062.0,529.22465684,2.8843200000000007,116.25
-BRD-K49117386,CCN(CC)CCCNC(=O)C1CCNCC1,1.023398339,0.97153953,1.011745609,0.975642214,94582187,CCN(CC)CCCNC(=O)C1CCNCC1,KOMUJNWNMHAEHA-UHFFFAOYSA-N,n-[3-(diethylamino)propyl]piperidine-4-carboxamide,16769745.0,241.215412484,0.8341000000000004,44.370000000000005
-BRD-A43085280,CN1[C@H]2CCN([C@@H]2CC1=O)C(=O)c1csnn1,0.898598891,1.062737306,0.985643647,1.039763506,94662072,CN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)c1csnn1,ICLQRCYFSQJXNS-JGVFFNPUSA-N,"(3as,6ar)-4-methyl-1-(thiadiazole-4-carbonyl)-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrol-5-one",97402281.0,252.068096624,-0.0167000000000001,66.4
-BRD-K64866502,Cc1nc(sc1-c1ccnc(n1)Nc1ccc(cc1)N1CCOCC1)N,1.015143881,0.565876375,0.971440605,0.584015953,94740824,Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1,GPSZYOIFQZPWEJ-UHFFFAOYSA-N,cyc116,6420138.0,368.14193026,3.070920000000001,89.19
-BRD-K95581763,COc1ccc(cc1)S(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC[C@H]21)CC(=O)NCc1ccc(c(c1)Cl)Cl,1.130179089,0.986203704,0.994109531,1.005372197,94981127,COc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@H]32)cc1,VCZWBEHYTKZVKP-KAOJSAQUSA-N,"2-[(3r,6ar,8s,10ar)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-[(3,4-dichlorophenyl)methyl]acetamide",54658169.0,572.1150776600001,3.0065000000000017,114.4
-BRD-K57324269,CN1[C@@H]2CC[C@@H](CC(=O)NCC(F)(F)F)O[C@H]2COc2ccc(cc2C1=O)NC(=O)c1cccs1,0.996601206,0.989282745,0.987006242,1.024931676,95023600,CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC(F)(F)F)CC[C@H]21,MZLAOYNCCFHIEG-LESCRADOSA-N,"n-[(2s,4ar,12ar)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]thiophene-2-carboxamide",54655486.0,511.138876528,3.449600000000002,96.97
-BRD-K66951497,C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,1.138041425,1.021033721,1.00713002,0.941496534,95106882,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1,LPOKCFFNFOPMKO-ZBNTXBBCSA-N,"n-[[(4r,5s)-8-[(3r)-3-hydroxybut-1-ynyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylcyclohexanecarboxamide",54629030.0,506.2450579359999,2.226200000000001,107.38
-BRD-K59230696,COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@@H](C)CO)NS(=O)(=O)c1ccccc1,0.981017441,0.855829006,1.018927932,1.059522821,95115662,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1,OUZPUKULBVTKKY-BXOOBUKZSA-N,"n-[[(2r,3r)-9-(benzenesulfonamido)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-n-methylbenzenesulfonamide",44617710.0,631.202207144,2.9657,142.54999999999998
-BRD-K84834436,COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)C1CCCCC1,0.931054373,0.87729522,0.979597262,1.022246399,95137864,COc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,QBAGBCUQNVORDR-VAQOQGKESA-N,"n-[(3s,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide",54616593.0,687.355336656,5.330200000000005,134.71
-BRD-K40528686,CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccc(c1)F)[C@H](C)CN([C@H](C)CO)S2(=O)=O,1.503606892,1.026603743,1.031372302,1.063983319,95140199,CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,SWUULBNFSLTSOO-UMEGOILYSA-N,"3-fluoro-n-[[(4r,5s)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylbenzamide",54624000.0,516.209421376,3.3740000000000028,87.15
-BRD-K75907502,Cn1ncc(c1C(=O)O)Br,0.956781351,1.049381778,1.023092705,0.885895176,95217650,Cn1ncc(Br)c1C(=O)O,YXIJCAVZGBGUKM-UHFFFAOYSA-N,4-bromo-1-methyl-1h-pyrazole-5-carboxylic acid,673686.0,203.9534395,0.8808,55.120000000000005
-BRD-K00812396,CN1[C@H]2CC[C@H](CC(=O)NCc3ccccc3Cl)O[C@@H]2COc2ccc(cc2C1=O)NC(=O)Nc1cccc(c1)C,0.990956634,1.036077116,1.027281696,1.006305238,95361311,Cc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)NCc4ccccc4Cl)O[C@@H]2CO3)c1,SECMWWJMRQEFAV-RXWNPYQGSA-N,"2-[(2r,4as,12as)-5-methyl-8-[[(3-methylanilino)-oxomethyl]amino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-n-[(2-chlorophenyl)methyl]acetamide",54654042.0,576.213947836,5.379520000000004,109.0
-BRD-K77684134,COc1ccc(cc1)NC(=O)N(C)C[C@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NS(=O)(=O)c1cn(cn1)C,1.062635474,1.039365918,1.01558435,1.075706905,95383243,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4cn(C)cn4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,OFUFKPCTKSQGAV-XLNZFTOWSA-N,"1-[[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-10-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea",44202414.0,600.2366184919999,2.6135,155.32999999999998
-BRD-K06387151,CSc1ccc(cc1)-c1nnn(n1)CC(=O)N,1.374020786,1.070990144,0.988582685,1.05134752,95433886,CSc1ccc(-c2nnn(CC(N)=O)n2)cc1,PEPZQLLHTVSHPG-UHFFFAOYSA-N,2-{5-[4-(methylsulfanyl)phenyl]-2h-tetrazol-2-yl}acetamide,795658.0,249.068430972,0.5472999999999996,86.69
-BRD-K35769695,COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]1CO2,0.999146401,1.075132307,0.993738768,0.998627061,95508352,COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]1CO2,PQVOHAVDCPBJEV-UTOLSJPLSA-N,"n-[(2s,4ar,12as)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methoxybenzamide",54654578.0,558.2478348080001,3.472100000000002,119.09000000000002
-BRD-K47799514,C[C@H]1CCCCO[C@@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1c(noc1C)C,1.143190485,0.982741874,0.976825623,0.995224051,95609785,Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CCCCC1)OCCCC[C@H](C)O2,WIHMVTBVTHNAAG-WQLOUEFUSA-N,"n-[(3s,9r,10s)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide",44618121.0,662.3713210679999,5.3998400000000055,134.44
-BRD-K52287502,O[C@H]1COC[C@H]2O[C@H](CC[C@@H]2N(C1)S(=O)(=O)c1ccccc1)CC(=O)N[C@@H]1CCN(C1)Cc1ccccc1,0.924963113,1.039902461,0.986004963,1.007826607,95629913,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)N[C@@H]1CCN(Cc2ccccc2)C1,PEBVBKWSSLGPIO-PSWRQUHNSA-N,,,543.240306904,1.765400000000002,108.40999999999998
-BRD-K65437490,CN1[C@H]2CC[C@H](CC(=O)NCC3CCCCC3)O[C@@H]2COc2ccc(cc2C1=O)NC(=O)c1cnccn1,0.951896717,1.131216582,1.003389133,1.045427477,95637723,CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@@H]21,KUAQBUHJEIVZQC-JHMXWDHMSA-N,"n-[(2r,4as,12as)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]pyrazine-2-carboxamide",60183905.0,521.26381922,3.1961000000000004,122.75
-BRD-K44779798,OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,0.984377431,1.005778571,0.991382718,1.021956033,95868121,OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,IBAQFPQHRJAVAV-ULAWRXDQSA-N,miglitol,441314.0,207.110672644,-3.262099999999999,104.39
-BRD-K81137481,C[C@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(cc2)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)c1ccccc1,0.951920633,1.0122346,1.015085525,1.017274716,95873947,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O,LAALHQKAUDXJFN-CEMVDLCSSA-N,"n-[(3s,9r,10s)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide",44618886.0,648.33231338,6.037400000000007,120.44000000000004
-BRD-K52007613,OC(=O)CN1C=CC=CC1=O,0.988317297,1.034909943,1.034030167,0.942850816,95973811,O=C(O)Cn1ccccc1=O,VMONVJKJUDZYIE-UHFFFAOYSA-N,"2-(2-oxo-1,2-dihydropyridin-1-yl)acetic acid",565316.0,153.042593084,-0.0670999999999997,59.3
-BRD-K74418147,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)CC1CC1)NS(=O)(=O)c1c(noc1C)C,1.019833878,1.001465455,1.0010735,1.074930551,96153095,Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)CC1CC1)O2,LVCITGSSVCBXFI-PBPSECFOSA-N,"n-[(2s,3s)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide",44485883.0,520.235555872,2.654140000000001,125.20999999999998
-BRD-K01095342,C[C@@H]1CCCCO[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,0.928744948,1.019038627,1.013580619,1.054386969,96192121,C[C@@H]1CCCCO[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O1,HBVPERRGRWZCML-YGEVIRGBSA-N,"1-[(3r,9s,10s)-9-[(dimethylamino)methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea",44483812.0,590.346820572,5.840900000000007,103.37
-BRD-K25393651,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1c(noc1C)C,0.97732362,1.057742093,0.970570288,1.000121299,96242870,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccncc1)OCCCC[C@@H](C)O2,CEVMGUMFQMBFJS-FFBJJBDJSA-N,"1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3r,9s,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea",54616566.0,636.3635332559999,5.257940000000005,142.29000000000002
-BRD-K37298105,O[C@@H]1COC[C@H]2O[C@H](CC[C@@H]2N(C1)C(=O)Nc1ccc(c(c1)Cl)Cl)CC(=O)NCc1ccncc1,0.95086537,1.007321449,1.005584078,1.084681244,96522561,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NCc1ccncc1,ZGNUIXNPODIABA-GKJHBJHPSA-N,,,522.143675356,3.2361000000000013,113.02
-BRD-K85380996,COc1ccc(cc1)NC(=O)Nc1cccc2c1O[C@@H](CN(C)S(=O)(=O)c1cn(cn1)C)[C@H](C)CN([C@H](C)CO)C2=O,0.985775179,1.014886896,1.012385857,1.07372067,96533731,COc1ccc(NC(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@H](C)CN([C@H](C)CO)C3=O)cc1,ZNGHJPLNGRWNPP-IECBHUPTSA-N,"1-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-(4-methoxyphenyl)urea",44495193.0,600.236618492,2.6135000000000006,155.32999999999998
-BRD-K00407648,COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,1.158499324,0.963393201,1.051339907,0.881359279,96656561,COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,JQAMUOLHJPIMRA-OHUGHZGNSA-N,"(2s)-2-[(4r,5s)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol",54623763.0,504.209421376,2.724200000000002,79.31
-BRD-K77054949,COc1cccc(c1)S(=O)(=O)N(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@H](C)CO)C#CCN(C)C,1.00441449,0.978022905,1.007019818,1.021646041,96756621,COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C#CCN(C)C)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1,QIXMBBSXTLNJAJ-YPCDYVTLSA-N,"n-[[(4r,5r)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-n-methylbenzenesulfonamide",54626819.0,579.207292524,1.6976000000000009,116.68999999999998
-BRD-K88803602,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)C)NS(=O)(=O)c1ccccc1,0.965518608,0.982696077,0.984831641,0.980521265,96798059,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)S(C)(=O)=O,QLCODNABGFHHJW-JLHGSKIFSA-N,"n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]benzenesulfonamide",44488840.0,525.1603423319999,1.5989,133.32
-BRD-K62558637,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCCO2,0.887547062,1.056815241,0.976630688,1.009171305,97144734,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCCO2,BKRQCUCZQROLSQ-IUKKYPGJSA-N,"3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8s,9s)-6-[(2s)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea",44505627.0,516.269632872,1.7377,131.28
-BRD-K36849925,CO[C@H]1CN([C@H]2COC[C@@H]12)C(=O)c1ccnnc1,0.884858074,1.035755547,0.972435524,0.979595528,97299677,CO[C@H]1CN(C(=O)c2ccnnc2)[C@H]2COC[C@@H]12,VSCYOOOZGMSPSH-VWYCJHECSA-N,"[(3r,3as,6ar)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridazin-4-ylmethanone",134690091.0,249.11134134,-0.0376000000000003,64.55000000000001
-BRD-K18232330,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccccc1,0.982973355,0.937183479,0.951917666,1.045208527,97389560,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O1,VEYXNSARLJIJRR-GLBCCIBASA-N,"1-[(3r,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea",44500846.0,684.3498552639999,7.276900000000008,103.37
-BRD-K52735702,Nc1nc(cs1)/C(=N\O)C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C=C,0.12695903,1.046899053,0.995100932,0.978562621,97534243,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/O)c3csc(N)n3)[C@H]2SC1,RTXOFQZKPXMALH-PRHODGIISA-N,"(6r,7r)-7-[[2-(2-amino-4-thiazolyl)-2-hydroxyimino-1-oxoethyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",6398970.0,395.035810516,-0.1718000000000006,158.20999999999998
-BRD-K36434096,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)Cc1ccccc1F)C#CC1CC1,1.4557684,1.033033034,1.016229762,1.023887561,97563448,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1ccccc1F,FWIZYDLOGKLZQB-KYTVRQNUSA-N,"(2r)-2-[(4r,5r)-8-(2-cyclopropylethynyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol",54622097.0,500.2145067560001,3.4878000000000027,70.08
-BRD-K00352795,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)C,1.020334839,0.981934435,0.985322635,0.947336673,97605093,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)OCCCC[C@@H](C)O3)cc1,KOKOKXHYQUPZOB-ZYGBHLQISA-N,"n-[(3r,9s,10r)-9-[[benzyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide",54616067.0,651.3342072879999,5.723320000000007,108.41
-BRD-K50027159,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)F)NS(=O)(=O)C,0.991937366,0.868176159,1.006638207,1.013110113,97624361,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1,CADPGCJDOGZJII-PONJGIIJSA-N,"3-(4-fluorophenyl)-1-[[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea",44486139.0,522.1948339319999,2.581200000000001,128.28
-RAFOXANIDE,O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O,1.1139,0.244440005,0.71943348,0.245538341,97672016,O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O,NEMNPWINWMHUMR-UHFFFAOYSA-N,rafoxanide,31475.0,624.820544572,6.952800000000003,58.56
-BRD-K05229696,C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccnc(c1)N1CCOCC1,0.978827247,1.093641387,1.018360159,1.037684,97732354,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccnc(N3CCOCC3)c2)OCc2cnnn2CCCC1=O,RIHXBZGHHXCGPP-MIZPHKNDSA-N,"1-[[(8s,9s)-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea",44505797.0,544.31216638,1.1981000000000015,138.17999999999998
-BRD-K08472776,COc1ccc(cc1)[Si](C)(C)[C@H]1[C@H](C)[C@]2(O[C@@H]1CC(=O)N1CCC[C@H]1CO)C(=O)N(Cc1cccc(c1)N1CCCCC1=O)c1ccccc12,1.155242157,0.929955717,1.033997211,0.940787568,97735340,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N3CCC[C@H]3CO)O[C@]3(C(=O)N(Cc4cccc(N5CCCCC5=O)c4)c4ccccc43)[C@H]2C)cc1,STJWTKCNDAFVIP-CPJOFJIBSA-N,"(3r,3'r,4's,5'r)-5'-[2-[(2s)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one",23777751.0,695.3390628180001,5.348300000000005,99.61999999999998
-BRD-K44342595,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NS(=O)(=O)c1cccs1,0.877430704,0.874833452,0.901113713,0.94875556,97782234,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1,JBCZMOYIWNFGFF-VJQVOXFUSA-N,"n-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide",44501663.0,649.2280279680001,5.622200000000006,108.41
-BRD-K44035957,OCCN(Cc1ccccc1)C(=O)C[C@H]1C/C=C/CC[C@H](Cc2ccc(cc2)F)C(=O)O[C@@H](CNC1=O)c1ccccc1,1.102028832,0.98552331,1.005323295,1.002020625,97796566,O=C1NC[C@@H](c2ccccc2)OC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,XLVFAOACBLRJTI-FUWNPBJGSA-N,,,586.2843005679999,5.152600000000005,95.94
-BRD-K51482111,COc1ccc(cc1)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NS(=O)(=O)c1ccc(cc1)OC,0.959128861,1.068360407,1.072261091,0.938380152,97957550,COc1ccc(NC(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,ZSUUNXNCICWIDL-MJZSVGSSSA-N,"1-[[(3r,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea",44502729.0,726.3298501800001,5.464000000000007,155.96999999999997
-BRD-K97894597,C[C@H]1CCCCO[C@@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1c(noc1C)C,0.870212262,1.055576127,1.00077049,0.984320319,97968828,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccccc1)OCCCC[C@H](C)O2,IXXFXKHOVAVOKL-WQLOUEFUSA-N,"1-[(3s,9r,10s)-9-[[benzyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea",44618762.0,635.3682842879999,5.862940000000007,129.4
-BRD-K88997237,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)Cc1ccc(c(c1)Cl)Cl)OCCCC[C@@H](C)O2)[C@@H](C)CO,0.893758539,0.985701653,1.021751013,1.004529051,98061729,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@@H](C)O3)cc1,YUYBEPSVBUXRNH-UBGOJMQMSA-N,"1-[(3r,9r,10s)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea",44620776.0,714.295090616,7.57350000000001,112.6
-BRD-K82013803,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1cn(cn1)C)NC(=O)c1ccncc1,0.926454167,0.913818879,0.976889829,0.952079943,98107399,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1,LDOUYCPLGCDDMB-YDIMBITNSA-N,"n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide",44496348.0,570.2260538080002,1.5371000000000006,146.96000000000004
-BRD-K31928320,COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]13CCN(CC1)C(=O)Nc1ccc2c(c1)OCO2)C(=O)Nc1ccc(cc1)F,1.049651193,1.002834852,1.010150599,1.090578357,98148613,COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(C(=O)Nc2ccc3c(c2)OCO3)CC1,HCNINEWJUWGNRJ-VWLOTQADSA-N,"(1r)-n1'-(1,3-benzodioxol-5-yl)-n2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1h-pyrido[3,4-b]indole-4,4'-piperidine]-1',2-dicarboxamide",60189913.0,601.2336619639999,5.191100000000004,128.39
-BRD-K79679950,CO[C@@H]1CN(C)C(=O)c2cc(ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)C1CCOCC1,0.132254601,1.0071107,1.021874879,1.090246809,98173688,CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(C(=O)Nc2ccc(C(F)(F)F)cc2)C[C@H]1C,NIQXLQICFRVWPO-SEXOINJZSA-N,"(4r,7r,8s)-8-methoxy-4,7,10-trimethyl-14-(oxane-4-carbonylamino)-11-oxo-n-[4-(trifluoromethyl)phenyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide",54636461.0,620.282169628,5.1086000000000045,109.44
-BRD-K30237152,CC(=N)NCc1cccc(c1)CN,1.075002774,0.974042712,1.070673149,1.015691078,98258958,CC(=N)NCc1cccc(CN)c1,RODUKNYOEVZQPR-UHFFFAOYSA-N,1400w,1433.0,177.12659748,1.23207,61.900000000000006
-BRD-K55434198,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)-c1ccc(cc1)C#N,0.948278441,0.984818355,1.026800703,1.004339442,98293413,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(C#N)cc3)cnc2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1,KJZOGGIMPWHLRO-MVYHEMRASA-N,"1-[[(2r,3r)-8-(4-cyanophenyl)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea",54618102.0,581.2249891,5.023080000000005,118.79
-BRD-K12333574,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)Nc1ccc(cc1)C(F)(F)F,0.959095378,0.928481312,1.037595743,1.011782199,98535066,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12,ONRYLDYPYWKRPC-ITOWZWGRSA-N,"1-[[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea",44493291.0,663.2668539120001,6.886600000000006,123.24
-BRD-K97995980,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)C)NC(=O)Cc1cn(c2ccccc12)C,0.986584969,1.024524225,0.987156103,0.972939555,98903586,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@@H]1CN(C)S(C)(=O)=O,OBWXFOAJUNDEMZ-SEXOINJZSA-N,"n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide",44501426.0,570.251205936,2.3999000000000006,121.18
-BRD-K65204544,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)OCCCC[C@H](C)O2)[C@H](C)CO,1.085052331,0.899918531,0.99507599,1.017186003,98934579,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc4c(c2)OCO4)OCCCC[C@H](C)O3)cc1,SCVBBGYFGFKMEG-OQPQXUPPSA-N,"3-(1,3-benzodioxol-5-yl)-1-[[(3s,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea",44620068.0,719.3530281480001,6.027300000000007,160.15999999999997
-BRD-K26418332,COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)CC(=O)N(C[C@H](C)[C@H](CN(C)Cc1ccc(cc1)C(F)(F)F)O2)[C@@H](C)CO,0.953659578,0.641521984,0.742394548,0.966027434,98938265,COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)O3)cc1,BWUBMXZZYOWTMV-PWWNZBMUSA-N,"1-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea",44503037.0,628.2872550080001,5.639000000000006,103.37
-DOCUSATE SODIUM,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+],1.57935,1.027528806,1.029272641,1.151935466,98960802,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+],APSBXTVYXVQYAB-UHFFFAOYSA-M,docusate sodium,23673837.0,444.215768804,0.8135000000000032,109.8
-BRD-K69106541,CC(C)C(=O)NCc1ccnc(n1)N(C)C,1.001341656,0.99518794,1.0243377,0.973321805,99026598,CC(C)C(=O)NCc1ccnc(N(C)C)n1,KANJQAZVBTTYEN-UHFFFAOYSA-N,n-((2-(dimethylamino)pyrimidin-4-yl)methyl)isobutyramide,76148004.0,222.148061196,0.8147999999999997,58.120000000000005
-BRD-K87053256,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cccs1,0.927356655,1.037921334,0.986007459,1.033374349,99282830,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1,WHXZQCYSSMPAMT-ZXPXOXBPSA-N,"1-[[(3r,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea",44619441.0,672.265141748,5.508300000000006,137.51000000000002
-BRD-K31750663,C[C@H]1CCCCO[C@@H](CN(C)C(=O)Cc2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCCCC1,1.117669367,0.992893733,1.023108626,1.036190518,99308367,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)C(=O)Cc1ccccc1,OXRQHILQIKAZFC-CBZWUMFZSA-N,"n-[(3s,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(2-phenylacetyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide",49850019.0,635.393436416,5.702000000000006,108.41000000000004
-BRD-K40158525,COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)c1ccccc1,1.124632553,1.037836438,1.02819317,1.049149284,99376331,COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,PWUVABRLASRYQT-DOKVQHETSA-N,"n-[(3r,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide",44502755.0,681.3083864639999,5.063700000000006,134.71
-BRD-K10098301,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)c1cccnc1)C#CC1(O)CCCC1,1.252864885,0.999209058,1.012668197,0.994379005,99404481,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)c1cccnc1,WKIFXSCDZKRENS-WATLYSKOSA-N,"n-[[(4s,5r)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n-methyl-3-pyridinecarboxamide",54618715.0,541.22465684,2.279,120.27
-BRD-K18375018,NCCCNCCCCNCCCN,1.109274596,0.914051871,0.931495776,0.872082739,99605331,NCCCNCCCCNCCCN,PFNFFQXMRSDOHW-UHFFFAOYSA-N,spermine,1103.0,202.215746832,-0.3565999999999977,76.1
+Compound_ID,SMILES,Sau_Mean_10uM,HepG2_Mean_10uM,HSkMC_Mean_10uM,IMR90_Mean_10uM,id,smiles,inchikey,pubchem_id,mwt,clogp,tpsa
+BRD-K22968140,NCC[C@@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1,1.133429948,0.984731381,0.992411734,0.973127638,10001973,NCC[C@@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1,QPFUQHRKAPXHIZ-DCAQKATOSA-N,60183571.0,242.163042564,-0.2300999999999994,84.58
+BRD-K94671042,COc1ccc(cc1)CN(C)C[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO)NS(=O)(=O)c1cn(cn1)C,0.91927908,1.007886099,1.013850911,1.067565141,10003560,COc1ccc(CN(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1,AYHNIGVGQVLSBA-ISCCLHIJSA-N,44504346.0,585.2621049679999,2.5105000000000004,126.23
+BRD-K68223930,CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,1.04430202,1.016264394,0.996026239,1.002115948,10015998,CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,NFUHXJMXVVTKFG-MSYCTHLASA-N,54625824.0,500.20934112399993,2.169,112.93
+BENSERAZIDE HYDROCHLORIDE,Cl.NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,0.997945,1.02349411,0.993803832,1.150454349,10034291,Cl.NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,ULFCBIUXQQYDEI-UHFFFAOYSA-N,26964.0,293.07784829199994,-1.3344000000000007,148.07
+BRD-K94941614,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NC(=O)c1cc(nn1C)C,1.059287172,0.996244391,0.978107056,0.986875873,10042169,Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)c4cc(C)nn4C)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,FIQJACGDOIFRIQ-HEKZAOSPSA-N,44496603.0,583.2464549040001,2.830040000000001,134.07
+BRD-K10416099,CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)Nc1ccc(cc1)OC,0.614085871,0.966075036,0.978144092,1.03896095,10056057,CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C,QAGMOHWNXLCFPJ-XDAUYTPDSA-N,54614680.0,598.3730353200001,5.476500000000006,112.6
+BRD-K32591586,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Cc1ccccc1,1.19327564,1.065235116,1.048103787,0.887682991,10106464,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O1,VSDBMZYPUQHEOH-YLLWZLIASA-N,44483929.0,644.3573852559999,5.827200000000007,120.44000000000004
+BRD-K25516496,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)CN(C)C)C#CCC1CCCC1,1.256197628,0.887692727,0.978384502,0.784812853,10118341,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)C(=O)CN(C)C,ZZIMJBUWNXKTDR-TYBLODHISA-N,54627588.0,519.276692412,2.407,90.39
+BRD-K27025984,CCC(=O)N(C)C[C@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)C#C[C@@H](C)O,0.953972528,1.008065129,1.038069568,0.898738753,10136854,CCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C,GRGKGKAZGUFMOE-YYAJDYIMSA-N,54630087.0,417.226371092,0.9024,103.20000000000002
+BRD-K57934957,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(c(c2)Cl)Cl)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cn(cn1)C,0.973606708,0.973776552,0.996627646,1.021284675,10154004,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1,RBRGMCSQAQOMPT-WDCHQWTNSA-N,54616383.0,709.24676052,5.455200000000006,126.23
+BRD-K26938987,C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)C(=O)Nc1ccc(cc1)-c1ccccc1,1.087545281,0.829167851,0.990109011,0.931136938,10158732,C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)C(=O)Nc1ccc(-c2ccccc2)cc1,WXBAUTAQHJSXQF-TVUFSCHNSA-N,60183811.0,630.320605824,7.034100000000008,87.04
+BRD-K08531496,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)C#Cc1ccccc1,1.068990666,1.032267063,0.982046989,1.025816821,10169355,Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(C#Cc4ccccc4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)cc1,LVFBZVYYLLWVFC-NDDXJGTKSA-N,54625174.0,582.185828808,3.4841200000000025,104.22
+BRD-K30117995,OCCOc1cccc(c1)[C@@H]1[C@@H](C[C@H]2N1C(=O)[C@@H]1CCCN1C2=O)C(=O)OCCOc1ccc(cc1)[C@H]1N2[C@@H]([C@@H](C(=O)OCC=C)[C@]11C(=O)Nc3ccc(cc31)I)C(=O)O[C@@H]([C@@H]2c1ccccc1)c1ccccc1,1.244720634,0.967292808,1.011788941,1.012080405,10170237,C=CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)N5CCC[C@H]5C(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@@]12C(=O)Nc1ccc(I)cc12,AGQTWGGXFGGEER-UDCBTQPNSA-N,23863725.0,1112.270471136,6.547500000000007,190.55
+BRD-K68350818,OCCOc1cccc(c1)[C@H]1[C@H](C[C@@H]2N1C(=O)CNC2=O)C(=O)NCCCCCNC(=O)CS,0.899306201,1.059168564,1.021076523,0.938066659,10170706,O=C(CS)NCCCCCNC(=O)[C@H]1C[C@H]2C(=O)NCC(=O)N2[C@H]1c1cccc(OCCO)c1,WCGYKRRTQNZIJN-WFXMLNOXSA-N,23806107.0,492.204255744,-0.2217999999999976,137.07
+BRD-K47149215,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1c(noc1C)C)NS(=O)(=O)c1ccccc1,0.877218845,1.022230262,1.000330862,1.095805532,10205042,Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NS(=O)(=O)c3ccccc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C,FTHSYOCLCTUJQN-XFAGBWLFSA-N,44495326.0,585.2257194599999,3.4762400000000024,154.31
+BRD-K83734052,O[C@@H]1COC[C@@H]2O[C@H](CC[C@H]2N(C1)C(=O)c1cnccn1)CC(=O)NCc1ccc(cc1)Oc1ccccc1,0.966310786,0.992955465,0.981311839,1.062238704,10212661,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Oc2ccccc2)cc1,PYTZHGBIVUXMTM-MPYVGDORSA-N,54658936.0,532.232184744,2.7249,123.11
+BRD-K84570482,COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)C#CC1(O)CCCC1,0.922816644,1.036662159,1.017256202,1.108995906,10217825,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(C#CC4(O)CCCC4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,BLVPPUGYXWKWFY-YPCDYVTLSA-N,49835817.0,571.2352215239999,2.2876000000000003,129.5
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+BRD-K23574428,COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@@H](C)CO)NS(=O)(=O)c1cn(cn1)C,0.938774595,1.010902548,1.004955732,0.967417849,30870377,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1,VELFPBJNKHZIMK-GOHWNWGWSA-N,44491010.0,635.2083551439999,1.6992,160.37
+BRD-K35113625,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)S(=O)(=O)C)C#Cc1ccccc1,0.965405235,0.993743463,0.988965302,1.013673574,30928121,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)S(C)(=O)=O,QNGNYQJTHDRELB-DNVFCKCGSA-N,54625661.0,506.15452868,1.7464000000000004,104.22
+BRD-K59779467,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NC(=O)Cn1cnnn1,1.058181459,0.980329884,0.991961672,0.999796662,30982184,Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Cn4cnnn4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,ZPFWJEAUXLWEOK-KHCICDEESA-N,44492352.0,571.221302776,1.1610200000000004,159.84999999999997
+BRD-K32187809,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)S(=O)(=O)C)NS(=O)(=O)c1ccccc1,0.949812617,0.992381158,0.998083735,1.025169098,30998544,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)S(C)(=O)=O,JVBHNRJYPLIRJH-BSRJHKFKSA-N,44500353.0,539.175992396,1.5278,133.32
+BRD-A35507887,C[C@H]1CCCN(C1)C(=O)CCNS(=O)(=O)c1ccc2c(c1)C(=O)N(C)C(=O)N2C,0.99367421,0.892758101,0.984607886,1.004748918,31165208,C[C@H]1CCCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)C1,JFVFFFKVADFVBR-ZDUSSCGKSA-N,,422.162390932,0.1641000000000012,110.48000000000002
+BRD-K76231423,C[C@H]1CCCCO[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCC(F)(F)F,1.260834037,0.985515737,1.025471105,1.108150319,31229703,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O,QKQHOPFIEPLIHC-WUBQMYJQSA-N,44618435.0,689.32634086,6.913900000000009,91.34
+BRD-A20079477,CCN(CC)C(=O)C1=NO[C@]2(CCNC2)C1,0.94948621,1.041423497,0.987590198,1.028401146,31502900,CCN(CC)C(=O)C1=NO[C@]2(CCNC2)C1,BFHQHRFURQSXFA-LLVKDONJSA-N,,225.147726848,0.3631999999999996,53.93000000000001
+BRD-K89026570,CCSc1nc(cc(c1C#N)C(F)(F)F)-c1ccc(cc1)C,1.047147437,1.067597384,1.014372283,0.98607178,31908517,CCSc1nc(-c2ccc(C)cc2)cc(C(F)(F)F)c1C#N,YODCEZUSLPTOFG-UHFFFAOYSA-N,4535674.0,322.075154076,5.059500000000003,36.68
+BRD-K05775703,COc1ccc(cc1)S(=O)(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccc(cc1)Oc1ccccc1)[C@H](C)CN([C@@H](C)CO)C2=O,1.036377871,0.83245259,1.019553248,0.995658922,31910193,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc(Oc4ccccc4)cc2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1,WTOYNTRHIJDKLN-NWDSAUNBSA-N,44498973.0,659.266521652,5.640400000000006,117.64
+BRD-K24494969,CC(=O)NCc1nnnn1-c1ccc(cc1)C,0.961272683,1.044912194,0.973616368,0.961955371,32086293,CC(=O)NCc1nnnn1-c1ccc(C)cc1,SRLSWVFQGPONBG-UHFFFAOYSA-N,41567057.0,231.112010036,0.6068199999999995,72.70000000000002
+BRD-K35625248,C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)c1ccncc1,0.985350411,1.037988157,0.971398047,1.003110529,32356099,C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O1,HFKGGHVJJVKTJL-FMNMDZGISA-N,54615877.0,675.3268133999999,5.022000000000005,151.79000000000002
+CANDESARTAN CILEXTIL,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,0.242135,1.044628204,1.011011097,1.685360999,32439929,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,GHOSNRCGJFBJIB-UHFFFAOYSA-N,2540.0,610.253982808,6.319100000000007,143.34
+DEBRISOQUIN SULFATE,N=C(N)N1CCc2ccccc2C1.O=S(=O)(O)O,1.014575,0.963886077,1.012860156,0.927055039,32482201,N=C(N)N1CCc2ccccc2C1.O=S(=O)(O)O,SVYNLIRHKQCPNE-UHFFFAOYSA-N,644021.0,273.07832696,0.2853699999999998,127.71
+BRD-K87144740,Cc1sc(c(c1CNc1ccccc1)CNc1ccccc1)C,1.154957972,1.032112778,1.008904059,0.941871445,32484197,Cc1sc(C)c(CNc2ccccc2)c1CNc1ccccc1,WOHYEOAXJCBLBD-UHFFFAOYSA-N,674328.0,322.150369704,5.589140000000003,24.06
+BRD-K27870760,CN(C)c1ccc2c(c1)C(=O)NNC2=O,1.026054655,1.051363608,0.98639963,1.067359582,32676454,CN(C)c1ccc2c(=O)[nH][nH]c(=O)c2c1,YUHXSGIOAZZWRU-UHFFFAOYSA-N,737734.0,205.085126592,0.2824000000000001,68.96000000000001
+BRD-A26548967,CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)Nc1ccc(cc1)Cl,0.243158087,0.864443163,1.002312506,1.050233073,32847852,CC(C)Cc1ccc([C@@H](C)C(=O)Nc2ccc(Cl)cc2)cc1,DMIUYJZQJZEJLF-CQSZACIVSA-N,715805.0,315.138992004,5.280700000000004,29.1
+BRD-K04374341,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(cc1)C)NS(=O)(=O)c1c(noc1C)C,1.239380078,1.000729892,1.017921161,1.028610892,33048216,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,GBQHDLVLMNTOFK-DGUDUIIESA-N,44484832.0,620.1974561119999,2.941460000000001,159.34999999999997
+APHYLLIC ACID,O=C(O)C1CC(C2CCCCN2)CN2CCCCC12,0.976705,1.232150764,0.98843714,0.910628124,33053725,O=C(O)C1CC(C2CCCCN2)CN2CCCCC12,VFENFLGNSRQELY-UHFFFAOYSA-N,390689.0,266.199428072,1.7036999999999998,52.57
+BRD-A23580389,CCC[C@@H](O)C#Cc1cnc2c(c1)C(=O)N(C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cccs1)O2)[C@H](C)CO,0.993627763,1.045356264,1.057330996,0.99785228,33370775,CCC[C@@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cccs1)O2,XQQMURZOSHZEKD-IKLNAOFOSA-N,,535.1810777759999,2.1964,120.27
+BRD-K41748244,CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)Nc1ccc2c(c1)OCO2,1.034364743,1.039296048,1.072288127,1.040372005,33378080,CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC(=O)N([C@H](C)CO)C[C@H]1C,WRYDICZJHGTFEJ-UDCNLSRBSA-N,44501035.0,569.284948588,3.2581000000000007,141.7
+BRD-K90203715,C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(cc2)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCC(F)(F)F,1.033242965,0.95123756,1.003698117,1.085427608,33494191,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O,GCCSVBOOKYDYKO-LQZKXZFMSA-N,44620075.0,689.2757845959999,5.222900000000006,125.48000000000002
+PERGOLIDE MESYLATE,CCCN1CC(CSC)CC2c3cccc4[nH]cc(c34)CC21.CS(=O)(=O)O,1.0896,0.935977083,1.019100779,1.196308332,33720050,CCCN1CC(CSC)CC2c3cccc4[nH]cc(c34)CC21.CS(=O)(=O)O,UWCVGPLTGZWHGS-UHFFFAOYSA-N,21871606.0,410.1697848199999,3.775100000000002,73.4
+BRD-K18031793,CNC[C@H]1Oc2ccc(cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)CCN1CCOCC1,0.995954505,0.996237757,1.047195716,0.908297857,33764779,CNC[C@H]1Oc2ccc(NC(=O)CCN3CCOCC3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C,QKNVOCCOOAXREN-NJNPRVFISA-N,44485149.0,462.284220316,0.7158000000000013,103.37
+BRD-K58338479,COc1ccc(cc1)CN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)Nc1ccc2c(c1)OCO2,0.877444832,0.963227177,1.019127345,0.966432557,33779188,COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccc5c(c4)OCO5)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,DXJUBZMXEIHBEQ-NIUULDEKSA-N,44498602.0,690.36286456,5.995400000000007,131.06
+BRD-K43324720,C[C@@H]1CCCCO[C@@H](CN(C)CC2CCCCC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)C1CCCCC1,1.040148556,1.017111453,1.022872694,0.954783324,33812486,C[C@@H]1CCCCO[C@@H](CN(C)CC2CCCCC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O1,NILCQTKEVAIMRT-PWTWFPBBSA-N,44617449.0,613.445471988,6.513000000000008,91.34
+ISOBERGAPTEN,COc1cc2occc2c2oc(=O)ccc12,1.3032,0.952588815,0.998118703,0.935214455,33896906,COc1cc2occc2c2oc(=O)ccc12,AJSPSRWWZBBIOR-UHFFFAOYSA-N,68082.0,216.042258736,2.5478000000000005,52.580000000000005
+DARIFENACIN HYDROBROMIDE,Br.NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1,1.11885,0.9911385,0.982810316,0.78049584,33905076,Br.NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1,UQAVIASOPREUIT-UHFFFAOYSA-N,21883196.0,506.1568903320001,4.535400000000004,55.56
+BRD-K62409031,COc1ccc(cc1OC)C(C)(C)N,0.928280822,1.1033882,0.984316575,1.045273786,33962608,COc1ccc(C(C)(C)N)cc1OC,VKDPBFJRGWKCTN-UHFFFAOYSA-N,3032233.0,195.125928784,1.8976,44.48
+BRD-K48309532,COc1ccc2c3c(n(c2c1)C)[C@@H](CO)N(C[C@]13CCN(CC1)S(=O)(=O)c1cn(cn1)C)C(=O)Nc1ccc(cc1)F,0.909745803,1.060688598,1.014161337,0.919967711,33996455,COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(S(=O)(=O)c2cn(C)cn2)CC1,MYDXTWUTUUSQRG-XMMPIXPASA-N,60186871.0,596.221717376,3.363100000000002,121.93
+BRD-K49270697,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)C1CC1,0.841175355,1.012204583,1.019573174,0.959085867,34026620,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2,AIXLPKOKBZXXLV-DPOKWSEZSA-N,44494282.0,509.25258584,3.1159000000000017,100.57
+BRD-K95318475,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NS(=O)(=O)c1cccs1,0.965600764,0.85985933,0.869049476,1.088251764,34048304,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,QYDRUHXYGFHOMI-DGUDUIIESA-N,44501461.0,625.123868516,5.136700000000005,99.17999999999998
+BRD-A22875291,NC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1,0.865262219,1.022415252,1.019009436,0.929503135,34066468,NC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1,XIMHBDOHPATAIR-IMJSIDKUSA-N,1205475.0,192.002719496,-0.7864999999999998,72.52
+BRD-K15281057,Cc1n[nH]c(c1N)C,1.222201335,0.99916222,1.043058901,1.105373745,34148458,Cc1n[nH]c(C)c1N,LNVWRBNPXCUYJI-UHFFFAOYSA-N,78931.0,111.079647288,0.6087400000000001,54.7
+BRD-K91867126,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(cc1)F)O2)[C@@H](C)CO,1.084879603,0.9278408,1.037864325,0.904072643,34395403,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)O2,HQLUJGZXNGRCJC-NXMSCROESA-N,44202966.0,550.2261340599998,2.896400000000001,128.28
+BRD-K12218932,COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O,1.211375052,1.037815188,1.001901322,1.030245407,34686585,COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O,ORUZXJQMFCLFHG-GVARAGBVSA-N,,348.1896512359999,-0.934499999999999,148.68
+BRD-K70760822,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Cc1ccccc1,0.98520598,1.000631349,1.0080142,0.985331842,34790113,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O1,XBFLRTYNHZZFRG-ZYGBHLQISA-N,44497765.0,615.367221668,5.795300000000007,91.34
+BRD-K96593033,C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cn(cn2)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)CCCN(C)C,0.889028312,0.979991149,0.961329383,0.983676461,34876541,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O,ZMTFHTZQACAIOW-APSVEGKFSA-N,54616287.0,664.3618190039999,2.816600000000003,146.54000000000002
+BRD-K21469449,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)Cl)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc2c(c1)OCO2,0.81647267,0.949896721,0.9399377,1.044757086,34968462,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O1,ADDYGPAEOKVMMA-NSNSFMLXSA-N,44618192.0,744.2595777,5.828900000000006,155.97
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+3-AMINOPROPIONITRILE FUMARATE,N#CCCN.O=C(O)C=CC(=O)O,0.895185,1.002947741,0.992078376,0.856921393,35200973,N#CCCN.O=C(O)C=CC(=O)O,NYPGBHKJFKQTIY-UHFFFAOYSA-N,9610.0,186.0640568,-0.4294200000000006,124.41
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