diff --git "a/example-data/liu23-abau-1000.csv" "b/example-data/liu23-abau-1000.csv"
--- "a/example-data/liu23-abau-1000.csv"
+++ "b/example-data/liu23-abau-1000.csv"
@@ -1,1001 +1,1001 @@
-Name,SMILES,Mean,id,smiles,inchikey,pubchem_name,pubchem_id,mwt,clogp,tpsa
-BRD-K61220646,O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO)c1cnccn1,0.859922696,10014024,O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO)c1cnccn1,PPLGVQFSWLGRIF-UWWQBHOKSA-N,"n-[(2s,3s,6r)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide",54643323.0,420.146740868,0.4834999999999996,130.51000000000002
-BRD-K98674511,O=C(C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1)N1CCOCCOCCOCCOCC1,1.179150832,10014104,O=C(C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1)N1CCOCCOCCOCCOCC1,WAELWQKJIARVQA-WXVAWEFUSA-N,"3-[(2r,4r)-2-(4-hydroxybutoxy)-6-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-3,4-dihydro-2h-pyran-4-yl]chromen-4-one",6669178.0,561.2573964479998,2.2045999999999992,126.13000000000002
-BRD-K04829094,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccc(F)cc3)cnc2O[C@@H]1CN(C)Cc1ccccn1,0.958885087,10018974,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccc(F)cc3)cnc2O[C@@H]1CN(C)Cc1ccccn1,UZBHBVFSBSKZKT-NOMHHCBYSA-N,"(2s,3s)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-6-one",54620615.0,502.2380190720001,3.367600000000002,78.78999999999999
-NADIFLOXACIN,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0.15333,10033206,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,JYJTVFIEFKZWCJ-UHFFFAOYSA-N,nadifloxacin,4410.0,360.148535372,2.3071,82.77000000000001
-JUGLONE,O=C1C=CC(=O)c2c(O)cccc21,0.97,10043589,O=C1C=CC(=O)c2c(O)cccc21,KQPYUDDGWXQXHS-UHFFFAOYSA-N,juglone,3806.0,174.031694052,1.3274,54.370000000000005
-LUFENURON,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl,1.21505,10043659,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl,PWPJGUXAGUPAHP-UHFFFAOYSA-N,lufenuron,71777.0,509.978423236,6.105500000000001,67.43
-BRD-K08390999,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,0.91741534,10054992,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,HNBFIRYNWWOTHM-AOJNWGRGSA-N,"n-[[(4s,5s)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-(3-pyridinyl)acetamide",54620091.0,527.245392284,2.9489000000000014,100.04
-ERGOSTEROL ACETATE,CC(=O)OC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)/C=C/C(C)C(C)C)C1(C)C,1.3142,10058163,CC(=O)OC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)/C=C/C(C)C(C)C)C1(C)C,NZNSOPHQRHNYSM-UHFFFAOYSA-N,"[17-(5,6-dimethylhept-3-en-2-yl)-4,4,10,13-tetramethyl-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate",4035379.0,466.38108084,8.537700000000006,26.3
-BRD-K10301293,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1F,0.87634748,10061713,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2F)Oc2cc(-c3ccncc3)ccc2S1(=O)=O,QHDFXKNEEFSYRF-XLNZFTOWSA-N,"2-fluoro-n-[[(4s,5s)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n-methylbenzenesulfonamide",54618132.0,563.1560059,2.977000000000002,117.11
-BRD-K47417217,O=C(C[n+]1ccc(/C=N/O)cc1)N1CCCCC1,1.035862867,10068537,O=C(C[n+]1ccc(/C=N/O)cc1)N1CCCCC1,ZBPKQXUCWINKHF-UHFFFAOYSA-O,2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]-1-piperidin-1-ylethanone,1588751.0,248.13935323609,0.7946999999999995,56.78000000000001
-ACTEIN,CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C4CCC3[C@]2(C)C[C@@H]3OC4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@H](O)[C@]1(C)O[C@H]41,0.83352,10069455,CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C4CCC3[C@]2(C)C[C@@H]3OC4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@H](O)[C@]1(C)O[C@H]41,NEWMWGLPJQHSSQ-GLQYJHRBSA-N,"[(1r,1'r,2s,3'r,4'r,5s,5'r,6'r,10's,12's,18's,21'r)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate",73440804.0,676.3822626120001,3.028600000000001,156.67000000000002
-BRD-K01276430,Brc1ccc2nc(N3CCCN(Cc4ccccc4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2c1,0.551799034,10077979,Brc1ccc2nc(N3CCCN(Cc4ccccc4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2c1,BIVIDYQIEQAKML-UHFFFAOYSA-N,,,584.2263072840001,6.181100000000007,47.53000000000001
-BRD-K16651478,CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,0.814561073,10082124,CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,UHTUMFNMNNCNNN-WATLYSKOSA-N,"(2s)-2-[(4s,5r)-4-methyl-8-(4-methylpent-1-ynyl)-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol",54625021.0,500.245726632,2.7748000000000013,95.86
-CLORSULON,Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O,1.25325,10082645,Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O,QOVTVIYTBRHADL-UHFFFAOYSA-N,clorsulon,43231.0,378.902180776,0.9061,146.34
-BRD-K45113488,CCNC(=O)C[C@@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1,1.060656295,10098145,CCNC(=O)C[C@@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1,UBGBGRJMDWVBDG-BFHYXJOUSA-N,"n-[(2s,3r,6r)-6-[2-(ethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-3-yl]oxane-4-carboxamide",54644235.0,326.184171932,-0.2600999999999988,96.89
-BRD-K84429810,CCOC(=O)CC1=NNC(=N)SC1,0.96049723,10132006,CCOC(=O)CC1=NNC(=N)SC1,SKISAONJDMZROQ-UHFFFAOYSA-N,"ethyl 2-(2-amino-6h-1,3,4-thiadiazin-5-yl)acetate",431905.0,201.057197592,0.5667699999999998,74.53999999999999
-BRD-K90062555,Cc1sc(Nc2ccccc2)nc1-c1ccc(Cl)cc1,1.28259578,10136712,Cc1sc(Nc2ccccc2)nc1-c1ccc(Cl)cc1,HBHROWCHTGNMTC-UHFFFAOYSA-N,"4-(4-chlorophenyl)-5-methyl-n-phenyl-1,3-thiazol-2-amine",678330.0,300.04879709600004,5.515520000000003,24.92
-BRD-K47972810,Cn1nnnc1SCC(=O)Nc1ncccn1,1.057086861,10146494,Cn1nnnc1SCC(=O)Nc1ncccn1,ZYCHZBCCAPNGFS-UHFFFAOYSA-N,2-[(1-methyl-1h-tetrazol-5-yl)sulfanyl]-n-(pyrimidin-2-yl)acetamide,1301816.0,251.058928908,-0.269100000000001,98.48
-CHLORINDIONE,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,0.914245,10147435,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,NJDUWAXIURWWLN-UHFFFAOYSA-N,clorindione,70846.0,256.029107208,3.5028000000000024,34.14
-BRD-K08887124,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)N1CCOCC1,0.937182557,10160096,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)N1CCOCC1,YFWNIBNJEZCLCG-CUDHKJQZSA-N,"2-[(3s,6ar,8r,10ar)-1-(benzenesulfonyl)-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",54658391.0,454.1773723,0.2335000000000013,105.61
-BRD-K43765953,O=C(O)c1n[nH]c2c1CCCC2,0.936713786,10161211,O=C(O)c1n[nH]c2c1CCCC2,LWXNHFZBFJMHGU-UHFFFAOYSA-N,"4,5,6,7-tetrahydro-1h-indazole-3-carboxylic acid",648852.0,166.07422756,0.9867,65.97999999999999
-BRD-K68350818,O=C(CS)NCCCCCNC(=O)[C@H]1C[C@H]2C(=O)NCC(=O)N2[C@H]1c1cccc(OCCO)c1,0.840703049,10170706,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,-0.2217999999999975,137.07
-BRD-K67983441,COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCCCN4CCOCC4)CC[C@H]32)c1,0.818899128,10193041,COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCCCN4CCOCC4)CC[C@H]32)c1,KOAYSPOFMXWQDS-SJROBZAFSA-N,"2-[(3s,6ar,8s,10ar)-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",54657886.0,541.245786208,0.2218000000000028,126.87
-ZOLPIDEM,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,1.33445,10213451,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,ZAFYATHCZYHLPB-UHFFFAOYSA-N,zolpidem,5732.0,307.168462292,3.2488400000000013,37.61000000000001
-BRD-K26531771,CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1,1.508822519,10219161,CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1,LXFOLMYKSYSZQS-LURJZOHASA-N,,,562.337987204,3.323300000000001,151.23
-BRD-K06261385,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1,1.035191206,10237907,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1,PRSMZMZEKPUCPK-UMEGOILYSA-N,"n-[[(4r,5s)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylcyclobutanecarboxamide",54629182.0,511.214092156,2.5085000000000006,100.04
-BRD-K37328944,O=C(O)/C=C/C(=O)NN1C(=O)c2ccccc2C1=O,0.888888496,10249947,O=C(O)/C=C/C(=O)NN1C(=O)c2ccccc2C1=O,WRVJSYIFBDBZJF-UHFFFAOYSA-N,"4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobut-2-enoic acid",717738.0,260.04332135600004,-0.0454000000000003,103.77999999999996
-BRD-K65706024,CCCc1cc(=O)oc2cc3occ(-c4ccccc4)c3cc12,1.06730056,10251454,CCCc1cc(=O)oc2cc3occ(-c4ccccc4)c3cc12,JADUSYKIMZLKJN-UHFFFAOYSA-N,"3-phenyl-5-propyl-7h-furo[3,2-g]chromen-7-one",707703.0,304.109944372,5.158700000000004,43.35
-BRD-K51585944,CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@@H]1C,1.104704373,10252220,CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@@H]1C,ONZMGLOOFFOJCP-FVBCXUTKSA-N,"1-cyclohexyl-3-[(4r,7s,8s)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea",53382697.0,550.351905952,5.189500000000005,83.14
-MIANSERIN HYDROCHLORIDE,CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl,1.07068,10255427,CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl,YNPFMWCWRVTGKJ-UHFFFAOYSA-N,mianserin hydrochloride,68551.0,300.139326352,3.505700000000003,6.48
-ACETYLSALICYLANILIDE,CC(=O)Oc1ccccc1C(=O)Nc1ccccc1,0.978645,10256550,CC(=O)Oc1ccccc1C(=O)Nc1ccccc1,LFQKSSGMPCWSPD-UHFFFAOYSA-N,acetic acid [2-[anilino(oxo)methyl]phenyl] ester,3364609.0,255.089543276,2.864200000000001,55.400000000000006
-BRD-K94643104,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc2c(c1)OCCN2C,0.91584456,10273839,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc2c(c1)OCCN2C,OKVDUKBBVHEMKE-FHAGJXEFSA-N,"(8r,9r)-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one",44495968.0,500.31110376,1.7632000000000003,96.19
-BRD-K13233518,NCC[C@H]1CC[C@@H](NC(=O)C2CCCC2)[C@@H](CO)O1,1.070946725,10304870,NCC[C@H]1CC[C@@H](NC(=O)C2CCCC2)[C@@H](CO)O1,PPUDITRYCHNXLX-JHJVBQTASA-N,"n-[(2s,3r,6r)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclopentanecarboxamide",54645537.0,270.194342692,0.5500999999999996,84.58
-BIXIN,COC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)O,0.985385,10315955,COC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)O,RAFGELQLHMBRHD-UHFFFAOYSA-N,cid 91556,91556.0,394.21440944,5.810200000000006,63.60000000000001
-BRD-K38932687,Cn1c(=O)[nH]c2nnc(-c3ccccn3)nc2c1=O,0.633315752,10321416,Cn1c(=O)[nH]c2nnc(-c3ccccn3)nc2c1=O,KBRNFEOSBIPBFJ-UHFFFAOYSA-N,"6-methyl-3-(pyridin-2-yl)pyrimido[5,4-e][1,2,4]triazine-5,7(6h,8h)-dione",6401283.0,256.070873496,-0.5262000000000002,106.42000000000002
-NITARSONE,O=[N+]([O-])c1ccc([As](=O)(O)O)cc1,0.711655,10327055,O=[N+]([O-])c1ccc([As](=O)(O)O)cc1,FUUFQLXAIUOWML-UHFFFAOYSA-N,nitarsone,66826.0,246.946193792,-0.8442000000000001,100.67
-BRD-K32910852,Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCN(c5ccccc5)CC4)CC[C@@H]32)c1,1.18889315,10344801,Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCN(c5ccccc5)CC4)CC[C@@H]32)c1,MPYAHSWRXWDNAD-BXXSPATCSA-N,"2-[(3r,6as,8r,10as)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenylpiperazin-1-yl)ethanone",54658242.0,533.23080484,0.4570000000000025,117.44
-BRD-K41161005,CCCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc3c(c1)OCO3)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.209675662,10354793,CCCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc3c(c1)OCO3)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,ZBCREHINDTUCBX-NOMHHCBYSA-N,"(2s)-2-[(4s,5s)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol",54623094.0,528.2294078719999,3.4675000000000025,88.53999999999999
-BRD-A45821110,CC(C)OC(=O)[C@@H](C)Nc1n[nH]c(=O)[nH]c1=O,0.970738404,10387364,CC(C)OC(=O)[C@@H](C)Nc1n[nH]c(=O)[nH]c1=O,TULJUUYSHKAUMB-RXMQYKEDSA-N,"propan-2-yl (2r)-2-[(3,5-dioxo-2h-1,2,4-triazin-6-yl)amino]propanoate",716775.0,242.101504928,-0.789799999999999,116.93999999999996
-BRD-K58837353,CC(C)NC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C,0.960375353,10387536,CC(C)NC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C,YHBHFYCRYPGHOF-PMAPCBKXSA-N,"1-[[(4r,5s)-8-(2-fluorophenyl)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propan-2-ylurea",54622827.0,507.220320408,3.3111000000000024,99.18
-BRD-A94351892,NCCN1CCO[C@H](c2ccccc2)C1,1.04354445,10392650,NCCN1CCO[C@H](c2ccccc2)C1,JUHWGRNPJSAOJV-LBPRGKRZSA-N,2-[(2r)-2-phenylmorpholin-4-yl]ethanamine,28298125.0,206.141913196,1.0185999999999995,38.49
-EUDESMIC ACID,COc1cc(C(=O)O)cc(OC)c1OC,0.86318,10404588,COc1cc(C(=O)O)cc(OC)c1OC,SJSOFNCYXJUNBT-UHFFFAOYSA-N,"3,4,5-trimethoxybenzoic acid",8357.0,212.068473484,1.4106,64.99000000000001
-BRD-K00849885,CCCOc1c(-c2ccc3ccccc3n2)cnc2ccccc12,0.819527096,10415951,CCCOc1c(-c2ccc3ccccc3n2)cnc2ccccc12,AESZHLDDLJKDGC-UHFFFAOYSA-N,"4'-propoxy-2,3'-biquinoline",4531924.0,314.141913196,5.238800000000004,35.010000000000005
-BRD-K45471681,COC(=O)CCc1c(C)[nH]c(=S)[nH]c1=O,1.103037395,10431487,COC(=O)CCc1c(C)[nH]c(=S)[nH]c1=O,ISRRLTIEWOHRNX-UHFFFAOYSA-N,3-(6-methyl-4-oxo-2-sulfanylidene-1h-pyrimidin-5-yl)propanoic acid methyl ester,660631.0,228.056863244,0.8465099999999999,74.95
-BRD-K04546974,O=C(C[C@@H]1C=C[C@H](NC(=O)c2cnccn2)[C@@H](CO)O1)NCc1ccccc1F,1.046754409,10437748,O=C(C[C@@H]1C=C[C@H](NC(=O)c2cnccn2)[C@@H](CO)O1)NCc1ccccc1F,BFDDYBZFCVNWOI-QILLFSRXSA-N,"n-[(2s,3s,6r)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-3-yl]-2-pyrazinecarboxamide",54639878.0,400.154683372,0.7365000000000005,113.44
-BRD-K03331866,O=S(=O)(c1ccccc1)N1CCN(CCO)CC1,1.034759579,10441918,O=S(=O)(c1ccccc1)N1CCN(CCO)CC1,WUPAFAQQVCZXOD-UHFFFAOYSA-N,2-(4-(phenylsulfonyl)piperazin-1-yl)ethanol,668789.0,270.103813436,-0.0147999999999999,60.85000000000001
-BRD-K64670919,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(N3C(=O)c4cccc5cccc3c45)ccc21,1.150591527,10447668,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(N3C(=O)c4cccc5cccc3c45)ccc21,YTRQDACFNXNEIT-KAGUHJDCSA-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-oxobenzo[cd]indol-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one",23806197.0,775.3189960700001,7.652400000000009,110.02
-BRD-K75707803,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccnc(N2CCOCC2)c1,0.973966208,10455415,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccnc(N2CCOCC2)c1,PUSZFNDBKFADMS-VIZSFHNOSA-N,"1-[[(8r,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]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea",44485754.0,544.31216638,1.1981000000000015,138.17999999999998
-CADAVERINE TARTRATE,NCCCN.O=C(O)C(O)C(O)C(=O)O,0.88937,10458628,NCCCN.O=C(O)C(O)C(O)C(=O)O,LHAMHOYLSNNJQR-UHFFFAOYSA-N,"2,3-dihydroxybutanedioic acid;propane-1,3-diamine",6710768.0,224.100836232,-2.8286999999999973,167.1
-BRD-K61146280,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1,0.945999474,10469635,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc2cc(Br)ccc2S1(=O)=O,HIPOFMXLOVDGIW-YRNRMSPPSA-N,"n-[[(4s,5r)-8-bromo-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylbenzenesulfonamide",54625031.0,546.049390684,2.538400000000001,104.22
-BRD-A09846852,NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1,1.039765694,10490143,NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1,PDSBJTSTEGFSPO-OAHLLOKOSA-N,(2r)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethanamine,28127366.0,289.15904048,2.2407000000000004,45.64
-ANAZOLENE SODIUM,O=S(=O)([O-])c1cc(O)c2c(/N=N/c3ccc(Nc4ccccc4)c4c(S(=O)(=O)[O-])cccc34)cc(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+],2.1203,10498602,O=S(=O)([O-])c1cc(O)c2c(/N=N/c3ccc(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
-RITANSERIN,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0.982285,10503779,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,JUQLTPCYUFPYKE-UHFFFAOYSA-N,ritanserin,5074.0,477.16863986,5.483020000000005,37.61000000000001
-BRD-K94222513,COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1,0.865681718,10520297,COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1,ICWHYEIFENWFHJ-NHTMILBNSA-N,"n-[(2r,3s,6r)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methoxybenzenesulfonamide",54642116.0,503.209006776,1.6208999999999998,108.41
-BRD-K90898132,O=C(N[C@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccccn1,1.110393618,10522993,O=C(N[C@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccccn1,WPGQEWJIWPMTIT-DZKIICNBSA-N,"n-[(2r,3s,6r)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2h-pyran-3-yl]pyridine-2-carboxamide",54643412.0,361.163770836,-0.2551999999999983,100.99
-PIPERAZINE,C1CNCCN1,0.927055,10523039,C1CNCCN1,GLUUGHFHXGJENI-UHFFFAOYSA-N,piperazine,4837.0,86.08439831999999,-0.8208,24.06
-BRD-K81736443,COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1,0.974594232,10526081,COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1,SYQUHMCSVCULSJ-ZVMBZZGVSA-N,"2-[(1s,3s,4as,9ar)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-3-yl]-n-[(2-methoxyphenyl)methyl]acetamide",54645966.0,585.2086703400001,5.058900000000005,118.15000000000002
-BRD-K28036193,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1,1.336167451,10529722,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1,KBDYTXJNXXZTGD-CAHKVJEUSA-N,"(2s)-2-[(4s,5r)-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol",54627213.0,587.245392284,5.441500000000006,92.2
-BRD-K22986903,O=C(C[C@H]1C=C[C@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)NCCN1CCCC1,1.101173136,10541847,O=C(C[C@H]1C=C[C@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)NCCN1CCCC1,NACLGKNIFVCEKZ-QYZOEREBSA-N,"3-fluoro-n-[(2r,3s,6s)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-3,6-dihydro-2h-pyran-3-yl]benzamide",54641565.0,405.206384596,0.8421000000000003,90.9
-TRYPTAMINE,NCCc1c[nH]c2ccccc12,0.911695,10575966,NCCc1c[nH]c2ccccc12,APJYDQYYACXCRM-UHFFFAOYSA-N,tryptamine,1150.0,160.100048384,1.6691,41.81
-BRD-K96304112,O=c1nc(N2CCc3ccccc3C2)cn[nH]1,1.081482044,10583659,O=c1nc(N2CCc3ccccc3C2)cn[nH]1,HIHFVNBCZNBCRM-UHFFFAOYSA-N,"5-(3,4-dihydro-2(1h)-isoquinolinyl)-1,2,4-triazin-3(2h)-one",7453784.0,228.101111004,0.7276,61.88
-BRD-K99069884,COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1,1.013571552,10586946,COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1,HVUATDLDOVDXQF-PIATZUFCSA-N,"(3r,6as,8r,10as)-n-(4-chlorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54659892.0,517.197963424,3.1963000000000017,109.36
-BENAZEPRIL HYDROCHLORIDE,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O.Cl,1.040185,10604187,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O.Cl,VPSRQEHTHIMDQM-FKLPMGAJSA-N,benazepril hydrochloride,5362123.0,460.176499708,2.9949000000000017,95.94
-BRD-K35038821,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)N[C@@H]1CCN(Cc2ccccc2)C1,1.05417449,10607809,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)N[C@@H]1CCN(Cc2ccccc2)C1,FOUHJPDBUQOMDO-HFVZVRKASA-N,"2-[(3r,6ar,8s,10ar)-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]-n-[(3r)-1-benzylpyrrolidin-3-yl]acetamide",54659258.0,561.230885092,1.9045,108.41
-BRD-K12188384,O=C(C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCc1cccc(F)c1,1.048454862,10643509,O=C(C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCc1cccc(F)c1,YBKWUZNDQMZJNP-QYZOEREBSA-N,"n-[(3-fluorophenyl)methyl]-2-[(2r,3s,6s)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2h-pyran-6-yl]acetamide",54641085.0,421.201299216,-0.0350999999999979,100.13
-BRD-K87426499,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1C,1.047339025,10646309,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1C,APTVJNKPZZAJMD-FXZPAHAQSA-N,"1-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-2-[[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea",46907796.0,660.26177062,5.341620000000005,137.51
-ORPHENADRINE CITRATE,Cc1ccccc1C(OCCN(C)C)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.92635,10668604,Cc1ccccc1C(OCCN(C)C)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,MMMNTDFSPSQXJP-UHFFFAOYSA-N,2-dimethylaminoethyl-2-methyl-benzhydryl ether citrate,20846.0,461.20496695199984,2.41412,144.6
-BRD-K25019391,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2F)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O,0.976229409,10677844,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1F,WTZFPAOWLGXJSK-RNHFSVANSA-N,"1-[[(4r,5r)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea",54625909.0,546.2312194399999,2.6713000000000005,102.42
-"DEOXYSAPPANONE B 7,4'-DIMETHYL ETHER",COc1ccc2c(c1)OCC(Cc1ccc(OC)c(O)c1)C2=O,1.1606,10693564,COc1ccc2c(c1)OCC(Cc1ccc(OC)c(O)c1)C2=O,NGCXNVIQHUCZIT-UHFFFAOYSA-N,"deoxysappanone b 7,4'-dimethyl ether",4026888.0,314.115423676,2.8434000000000017,64.99000000000001
-GITOXIGENIN DIACETATE,CC(=O)OC1CC[C@@]2(C)C(CCC3C2CC[C@]2(C)C(C4=CC(=O)OC4)C(OC(C)=O)CC32O)C1,0.92707,10698262,CC(=O)OC1CC[C@@]2(C)C(CCC3C2CC[C@]2(C)C(C4=CC(=O)OC4)C(OC(C)=O)CC32O)C1,ANNNOIZFDGPVNC-HTXXBGPISA-N,"[(10s,13r)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2h-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate",6708551.0,474.2617535559999,3.716700000000003,99.13
-BRD-A58575007,C[C@H]1CCCN(S(=O)(=O)CCN)C1,1.047867158,10701165,C[C@H]1CCCN(S(=O)(=O)CCN)C1,HDGAXXSZOQTDIE-QMMMGPOBSA-N,2-[(3s)-3-methylpiperidin-1-yl]sulfonylethanamine,8041806.0,206.108898816,0.0068000000000009,63.400000000000006
-BRD-A90778075,COC(=O)[C@@H](Cc1ccccc1)N[C@H](/C=C/C1CC1)[C@@H](O)CCn1cc(-c2ccc(C(=O)NO)cc2)nn1,1.014309876,10703885,COC(=O)[C@@H](Cc1ccccc1)N[C@H](/C=C/C1CC1)[C@@H](O)CCn1cc(-c2ccc(C(=O)NO)cc2)nn1,LAHGZTSXUYSEEY-MZKUHISZSA-N,,,519.248169156,2.5238,138.60000000000002
-BRD-A97790207,CC[C@@H](C)NC=C1C(=O)NC(=O)NC1=O,0.744554896,10708133,CC[C@@H](C)NC=C1C(=O)NC(=O)NC1=O,IALPNQFDEZWYCI-RXMQYKEDSA-N,,,211.095691276,-0.3756000000000003,87.30000000000001
-BRD-A75314250,CCOC(OCC)P(=O)(O)CCCN,1.066229935,10708759,CCOC(OCC)P(=O)(O)CCCN,QIIVUOWTHWIXFO-UHFFFAOYSA-N,3-aminopropyl(diethoxymethyl)phosphinic acid,107699.0,225.11299475,0.9622,81.78
-BRD-K07359994,Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NCCN3CCCCC3)O[C@@H]2CO)cc1,1.102155983,10710544,Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NCCN3CCCCC3)O[C@@H]2CO)cc1,VUOOERVJSWLFKU-HMXCVIKNSA-N,"2-[(2s,3r,6s)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2h-pyran-6-yl]-n-(2-piperidin-1-ylethyl)acetamide",54639036.0,451.214092156,0.9500200000000004,107.97
-DIMETHYL FUMARATE,COC(=O)/C=C/C(=O)OC,0.870045,10726600,COC(=O)/C=C/C(=O)OC,LDCRTTXIJACKKU-UHFFFAOYSA-N,dimethyl but-2-enedioate,12215.0,144.042258736,-0.1114000000000001,52.60000000000001
-BRD-K81694839,CN1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21,0.91517173,10728447,CN1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21,CQNURDHAKYZOEM-UHNVWZDZSA-N,"(3ar,6as)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydro-1h-thieno[3,4-d]imidazole-2-thione",11908953.0,206.01836956,-1.0280999999999991,49.41
-BRD-K61649900,COCC(=O)N[C@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@H]1CO,1.055450392,10728681,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-K09688062,CN(C)CC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCC2)O[C@H]1CO,0.965024497,10731833,CN(C)CC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCC2)O[C@H]1CO,JSZSNWADUSCDCO-KKUMJFAQSA-N,"n-[2-[(2s,5s,6r)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide",54645367.0,341.231456472,-0.1208999999999975,90.9
-ARIPIPRAZOLE,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,0.7953,10737213,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,CEUORZQYGODEFX-UHFFFAOYSA-N,aripiprazole,60795.0,447.148032464,4.859300000000005,44.81
-THYMOQUINONE,CC1=CC(=O)C(C(C)C)=CC1=O,0.8983,10747977,CC1=CC(=O)C(C(C)C)=CC1=O,KEQHJBNSCLWCAE-UHFFFAOYSA-N,thymoquinone,10281.0,164.083729624,1.6669,34.14
-BRD-K92267229,COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)C(C)=O)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,0.795595188,10751530,COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)C(C)=O)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,SQNKYKDODBLUKW-MHPIHPPYSA-N,"n-[[(4s,5r)-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",54624317.0,500.1981077439999,2.341900000000001,96.38
-BRD-K82004476,CC(C)(C)C(=O)Nc1ccccc1F,0.939840595,10756467,CC(C)(C)C(=O)Nc1ccccc1F,MFBOBCLYQSWHNT-UHFFFAOYSA-N,"propanamide, n-(2-fluorophenyl)-2,2-dimethyl-",532833.0,195.105942288,2.8103000000000007,29.1
-BRD-K02542213,COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,0.972768257,10761925,COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,BDPOJTKXDAFUOX-BBTUJRGHSA-N,"2-(dimethylamino)-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-methylacetamide",54624220.0,481.22465684,0.4731000000000021,99.62
-BRD-K83506553,CCn1nnc2c(=S)nc[nH]c21,0.836647405,10768490,CCn1nnc2c(=S)nc[nH]c21,CYGRXZYWTPYCEK-UHFFFAOYSA-N,"3-ethyl-3h-[1,2,3]triazolo[4,5-d]pyrimidine-7-thiol",135876285.0,181.042216224,0.90379,59.39
-BRD-A07324678,NCC[C@@H](Cc1ccccc1)c1ccc2c(c1)OCO2,0.982430642,10809612,NCC[C@@H](Cc1ccccc1)c1ccc2c(c1)OCO2,VOIZDQSLTVNUIJ-HNNXBMFYSA-N,"(3r)-3-(1,3-benzodioxol-5-yl)-4-phenylbutan-1-amine",788376.0,269.141578848,3.0904000000000016,44.48
-"1,7-DIDEACETOXY-1,7-DIOXO-3-DEACETYLKHIVORIN",CC1(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@@]2(C)C(=O)C[C@H]1O,0.933025,10835410,CC1(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@@]2(C)C(=O)C[C@H]1O,BSZLLSHGSWKZRE-IYLQSFRJSA-N,"1,7-dideacetoxy-1,7-dioxo-3-deacetylkhivorin",6708622.0,456.2148033639999,3.3929000000000022,106.34
-BRD-K67780795,O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)C1CC1,1.005516083,10835860,O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)C1CC1,ZHODMTGUSLEDMC-USXIJHARSA-N,"n-[(2s,3r,6s)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide",54645146.0,400.14682112,0.928799999999999,104.73000000000002
-BRD-K71267523,O=C(N/N=C/[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccc1O,1.017883462,10837190,O=C(N/N=C/[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccc1O,ZLFSQPGPNXCPPK-MXWKQRLJSA-N,,,284.100836232,-1.8172,142.61
-BRD-K81807412,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.886123389,10840225,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,VQAYFKKCNSOZKM-IOSLPCCCSA-N,n6-methyladenosine,102175.0,281.11240396,-1.5205000000000009,125.55
-BRD-K46008933,COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCNC(=O)CN3CCOCC3)O[C@H]2CO)cc1,1.005222456,10847297,COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCNC(=O)CN3CCOCC3)O[C@H]2CO)cc1,UKAJTZXDZSPPTQ-ZCNNSNEGSA-N,"n-[2-[(2s,5r,6r)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide",54641813.0,450.247834808,0.5637000000000016,121.39
-BRD-K80741006,Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)N3CCN(C)CC3)CC[C@@H]21,1.126769748,10854074,Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)N3CCN(C)CC3)CC[C@@H]21,AEYAMMVRWLJFNH-IVAOSVALSA-N,"2-[(3r,6as,8s,10as)-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]-1-(4-methyl-1-piperazinyl)ethanone",54657993.0,481.22465684,0.4571200000000024,99.62
-BRD-K28648454,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)cc12,1.080533836,10858179,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-YRODRHKCSA-N,"prop-2-enyl (3s,3's,4'r,6's,8'r,8'ar)-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",23947505.0,1072.239171008,5.672700000000005,199.34
-BRD-K84919712,NSC(=S)N1CCCC1,0.886954963,10859782,NSC(=S)N1CCCC1,ZXRVVSPLKXIMMD-UHFFFAOYSA-N,s-(pyrrolidine-1-carbonothioyl)thiohydroxylamine,2209.0,162.02854032,0.974,29.26
-BRD-K25596713,O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1,1.014888832,10865018,O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1,CAYTZIHCJIWWNW-GBESFXJTSA-N,"n-[(2s,3s,6s)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide",54640015.0,420.237270124,-0.512699999999995,113.02
-BRD-K31136922,NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)N2CCCCCCC2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1OCCO,0.919297488,10866386,NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)N2CCCCCCC2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1OCCO,UOPHDSLNISRCSF-PPYKXXGHSA-N,"3-[(3r,3'r,4's,6'r,8's,8'as)-8'-(azocane-1-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-ynylurea",6729570.0,781.3475488439999,5.141200000000005,163.52999999999997
-TRANYLCYPROMINE SULFATE,NC1C[C@H]1c1ccccc1.O=S(=O)(O)O,0.96799,10870112,NC1C[C@H]1c1ccccc1.O=S(=O)(O)O,BTHVHSMCHJCPFU-GUORDYTPSA-N,pharmakon1600-01500584,5702123.0,231.056528896,0.8484,100.62
-BRD-K64409145,CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(OC)c2)O1,1.025163923,10873198,CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(OC)c2)O1,ZOHSXZUSSPRGFE-SPUZQDLCSA-N,"(3r,6ar,8s,10ar)-3-hydroxy-n-(3-methoxyphenyl)-8-[2-(methylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54659613.0,407.205635648,0.9725,109.36
-BRD-K39933348,Nc1nc(Cl)ncc1[N+](=O)[O-],1.123143078,10875785,Nc1nc(Cl)ncc1[N+](=O)[O-],RZGOEIWDMVQJBQ-UHFFFAOYSA-N,2-chloro-5-nitropyrimidin-4-amine,74716.0,173.994453016,0.6203999999999998,94.94
-BRD-K04079085,CC(C)NC(=O)NCC[C@H]1CC[C@@H](NC(=O)CN(C)C)[C@@H](CO)O1,1.032346837,10887075,CC(C)NC(=O)NCC[C@H]1CC[C@@H](NC(=O)CN(C)C)[C@@H](CO)O1,FRJVFPJDQFXUHI-MGPQQGTHSA-N,"2-(dimethylamino)-n-[(2s,3r,6r)-2-(hydroxymethyl)-6-[2-(propan-2-ylcarbamoylamino)ethyl]oxan-3-yl]acetamide",54641080.0,344.242355504,-0.3295999999999967,102.93
-BRD-K16991828,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)C1CCOCC1,0.940350155,10888247,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)C1CCOCC1,QGQQAQHDJARTFG-ZYLNGJIFSA-N,"n-[[(4s,5s)-8-(1-cyclohexenyl)-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-4-oxanecarboxamide",54619596.0,520.2607079999999,3.2976000000000028,96.38
-BRD-K62299351,O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F,0.90360288,10910417,O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F,UVPONYOZSFJNDG-LTOPPJTRSA-N,"n-[(1r,3r,4as,9ar)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide",54646340.0,516.2071931199999,3.030800000000001,106.12000000000002
-BRD-K32558387,COCC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cccc(F)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,0.968859438,10919993,COCC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cccc(F)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,GFCBPCZVJFZSAO-YDIMBITNSA-N,"3-fluoro-n-[[(4r,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-methylbenzenesulfonamide",54623739.0,554.155671552,1.9129,113.45
-BRD-K61879628,C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)NCCCCCC(=O)NO)cc2)[C@@]12C(=O)Nc1ccccc12,0.944996552,10925303,C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)NCCCCCC(=O)NO)cc2)[C@@]12C(=O)Nc1ccccc12,LZNGYOGFYULACC-FIGSOWPDSA-N,,,802.3213936720001,5.857600000000005,181.83
-BRD-K43391255,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@@H]1CN(C)Cc1ccccc1,0.952079823,10926469,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@@H]1CN(C)Cc1ccccc1,XWZWBCKKEWDAJF-MVOZIGHISA-N,"(2r)-2-[(4r,5s)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-(2-pyridin-2-ylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol",54626973.0,519.219177536,3.3820000000000023,82.97
-BRD-K87781745,O=C(C[C@@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1)NCCCN1CCOCC1,1.040397033,10931286,O=C(C[C@@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1)NCCCN1CCOCC1,WWDDUWFGCORCPA-ULQDDVLXSA-N,"n-[(2r,3s,6s)-2-(hydroxymethyl)-6-[2-[3-(4-morpholinyl)propylamino]-2-oxoethyl]-3-oxanyl]cyclopropanecarboxamide",54639491.0,383.242021156,-0.3502999999999971,100.13
-BRD-K70198986,O=C(C[C@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)NCCCN1CCOCC1,1.044853308,10946893,O=C(C[C@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)NCCCN1CCOCC1,BZALQHWMPIGLLK-KPFFTGBYSA-N,"2-[(2r,3s,6s)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-6-yl]-n-[3-(4-morpholinyl)propyl]acetamide",54639496.0,468.2184265,0.9994000000000004,112.16
-BRD-K91416778,O=C1COC2(CN1)COC2,1.054527964,10947464,O=C1COC2(CN1)COC2,ZCCYVZKKRLBTFY-UHFFFAOYSA-N,"2,5-dioxa-8-azaspiro[3.5]nonan-7-one",126844383.0,143.058243148,-1.0981999999999998,47.56
-BRD-K94681654,NCCCCCc1nnc(SCC(N)=O)o1,1.189539691,10954267,NCCCCCc1nnc(SCC(N)=O)o1,ONRROWCYGIUIOZ-UHFFFAOYSA-N,"2-{[5-(5-aminopentyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide",1595516.0,244.099396752,0.3185000000000003,108.03
-DESVENLAFAXINE SUCCINATE,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O=C(O)CCC(=O)O,0.94647,10970983,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O=C(O)CCC(=O)O,ORUUBRMVQCKYHB-UHFFFAOYSA-N,wy 45233 succinate,9800068.0,381.215137712,2.6684,118.3
-BRD-K69321290,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,1.616898279,10973491,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,PVEHXQZUOGFZJL-FAJRIDIVSA-N,[(2s)-2-[[(2r)-2-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]pent-4-enoyl]amino]-3-(1h-indol-3-yl)propyl] (2r)-2-[(4-fluorophenyl)methyl]hex-5-enoate,44201804.0,667.3421497920001,6.306100000000006,111.73
-BRD-A35338386,CCNC(=O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O,0.973060252,10987278,CCNC(=O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O,JADDQZYHOWSFJD-QZOVBDONSA-N,"(2s,3s,4s,5s)-5-(6-aminopurin-9-yl)-n-ethyl-3,4-dihydroxyoxolane-2-carboxamide",686179.0,308.12330299199994,-1.8361999999999987,148.41
-BRD-K49652293,O=C(NCc1ccccc1)[C@@H]1c2ccccc2C(=O)N(CC23CC4CC(CC(C4)C2)C3)[C@H]1c1ccc(CO)cc1,1.148236755,11006568,O=C(NCc1ccccc1)[C@@H]1c2ccccc2C(=O)N(CC23CC4CC(CC(C4)C2)C3)[C@H]1c1ccc(CO)cc1,GBNDBASCXNNPRT-ZWKXYSKESA-N,"(3r,4r)-2-(1-adamantylmethyl)-n-benzyl-3-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide",23834911.0,534.288243076,5.992400000000007,69.64
-DIHYDROGAMBOGIC ACID,CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(C/C=C(/C)C(=O)O)C4O)C3=O,0.96043,11011536,CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(C/C=C(/C)C(=O)O)C4O)C3=O,VZXLWEWYBUGLJA-UHFFFAOYSA-N,"4-[12,18-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14-oxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid",5205218.0,630.3192684320001,7.031100000000008,122.52
-CAPSAICIN,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,0.732435,11019870,COc1cc(CNC(=O)CCCC/C=C/C(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-K01292099,O=C(Nc1ccccc1)c1ccco1,1.001626566,11033650,O=C(Nc1ccccc1)c1ccco1,XHVDWCKBZSFUDE-UHFFFAOYSA-N,n-phenyl-2-furancarboxamide,220406.0,187.063328528,2.5319000000000003,42.24
-BRD-K86431655,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.905903879,11046065,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,FFUKDJALHXJAMJ-CMCWBKRRSA-N,"1-[[(4s,5s)-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]-1-methyl-3-phenylurea",54630222.0,515.209006776,2.3514000000000013,119.41
-BRD-K10126354,C(=N/n1cnnc1)\c1ccccn1,1.056673755,11050900,C(=N/n1cnnc1)\c1ccccn1,JNYAGRACSHHMGP-UHFFFAOYSA-N,"4-(pyridin-2-yl)methyleneamino-1,2,4-triazole",660383.0,173.070145224,0.5552999999999999,55.96
-BRD-K34079568,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)O[C@@H](CNC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1,1.198699044,11054517,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-K15614422,O=C(C[C@H]1C=C[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)NCCCN1CCOCC1,1.19000494,11061873,O=C(C[C@H]1C=C[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)NCCCN1CCOCC1,YHPSXYRZNYZHAH-BRWVUGGUSA-N,"n-[(2s,3r,6s)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2h-pyran-3-yl]cyclopropanecarboxamide",54644887.0,381.226371092,-0.5742999999999974,100.13
-BRD-K97748079,COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@H]2CO)cc1,0.747505996,11064947,COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@H]2CO)cc1,JXWMWOXWMMUZLT-AFESJLNVSA-N,"n-[(2r,3s,6r)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3-oxanyl]-4-methoxybenzenesulfonamide",54638314.0,516.2294078719999,2.7534,105.17
-BRD-K61122318,N#CCSc1ncnc2c1cnn2CCO,1.165646032,11074540,N#CCSc1ncnc2c1cnn2CCO,YNCOLMSSAXSHFD-UHFFFAOYSA-N,"{[1-(2-hydroxyethyl)-1h-pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl}acetonitrile",1630815.0,235.052780908,0.4342799999999998,87.62
-BRD-K20690905,COc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCCCN4CCOCC4)CC[C@H]32)cc1,1.103347558,11081717,COc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCCCN4CCOCC4)CC[C@H]32)cc1,RNEHOFFPJDJCHV-MHHVOYGZSA-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-morpholin-4-ylpropyl)acetamide",53382767.0,541.245786208,0.2218000000000037,126.87
-BRD-K11715228,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc3c(c2)OCO3)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1,0.831600933,11082128,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc3c(c2)OCO3)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1,BXTVDZFZASASBZ-XIZCIETRSA-N,"n-[(3r,9r,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]thiophene-2-sulfonamide",54615387.0,687.2648074,5.205100000000006,126.87
-EVERNINIC ACID,COc1cc(C)c(C(=O)O)c(O)c1,0.974745,11085144,COc1cc(C)c(C(=O)O)c(O)c1,QUCZMUVAQHIOID-UHFFFAOYSA-N,everninic acid,586575.0,182.0579088,1.40742,66.76
-BRD-M95218988,CI.O=C(COc1ccc(Cl)cc1Cl)OC[C@H]1CCCN2CCCC[C@@H]12,0.946230313,11085693,CI.O=C(COc1ccc(Cl)cc1Cl)OC[C@H]1CCCN2CCCC[C@@H]12,DWPVIDHSUJKTEY-CACIRBSMSA-N,,,513.033447052,5.231100000000005,38.77
-BRD-K02638333,COc1ccc(CSCCN)cc1Cl,0.936154472,11090784,COc1ccc(CSCCN)cc1Cl,QDTJGXWBKVEEBS-UHFFFAOYSA-N,2-(3-chloro-4-methoxy-benzylsulfanyl)ethylamine,649487.0,231.048462748,2.5405,35.25
-TRIAMTERENE,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,1.04134,11097952,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,FNYLWPVRPXGIIP-UHFFFAOYSA-N,triamterene,5546.0,253.107593352,0.8334000000000001,129.62
-BRD-A58417700,C[C@H]1CC[C@@H](C)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,1.049437169,11131880,C[C@@H]1CC[C@H](C)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,BIGIDVKLCANQOW-DTORHVGOSA-N,"(2r,5s)-1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethylpyrrolidine",6928963.0,311.1108688,5.101400000000003,3.24
-BRD-K53416304,CC1(C)CO[C@@H](CC(=O)O)CN1,0.849507311,11135919,CC1(C)CO[C@@H](CC(=O)O)CN1,SEYCKMQSPUVYEF-LURJTMIESA-N,sch 50911,5311429.0,173.10519334,0.2280999999999999,58.56
-BRD-K47282491,O=S(=O)(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(Cl)c2)[C@H](CO)O1)c1cccc(F)c1,0.986689241,11146820,O=S(=O)(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(Cl)c2)[C@H](CO)O1)c1cccc(F)c1,GRRXLXQWHDYMCG-DBVUQKKJSA-N,"n-[2-[(2s,5r,6r)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-fluorobenzenesulfonamide",54641726.0,506.074834388,2.0344999999999995,121.8
-BRD-K54595160,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)Cc1ccc(F)cc1,0.870278055,11156065,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(F)cc2)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O,DFIFSWMEHHNDQD-DFIYOIEZSA-N,"4-[(4s,5r)-5-[[(4-fluorophenyl)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]-2-methyl-3-butyn-2-ol",54618244.0,518.22507144,2.848700000000001,90.31
-BRD-K57832986,CC(C)c1ccc2c(ccc[n+]2C)c1,0.95075173,11157879,CC(C)c1ccc2c(ccc[n+]2C)c1,VMBJGSSVORFDCA-UHFFFAOYSA-N,1-methyl-6-propan-2-ylquinolin-1-ium,2732906.0,186.12772593209,2.787700000000001,3.88
-BRD-K43682694,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,1.112673605,11184472,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,VDMKPEMKUHBDOL-IEGUWTFLSA-N,"1-[[(4r,5s)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea",54623277.0,547.246454904,2.13704,128.45
-BRD-K53156299,O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1)NCCCN1CCOCC1,0.887557021,11190808,O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1)NCCCN1CCOCC1,UJHVJOLUCVEDGK-BHIYHBOVSA-N,"2-[(2r,5r,6s)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]-n-(3-morpholin-4-ylpropyl)acetamide",54641264.0,473.199584964,0.2411000000000009,117.2
-BRD-K27809387,NC1(C#Cc2cncc(C(=O)N3CCOCC3)c2)CCCCC1,1.096150488,11191814,NC1(C#Cc2cncc(C(=O)N3CCOCC3)c2)CCCCC1,AKWGNINRMOKWKG-UHFFFAOYSA-N,[5-[2-(1-aminocyclohexyl)ethynyl]pyridin-3-yl]-morpholin-4-ylmethanone,92426820.0,313.179026976,1.5670999999999995,68.45
-BRD-K12513087,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnccn2)Oc2cc(C#CCC3CCCC3)ccc2S1(=O)=O,0.670419563,11210127,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@H]1CN(C)C(=O)c1cnccn1,IVUSNLXISHLOEW-SWYRRKHMSA-N,"n-[[(4r,5r)-8-(3-cyclopentylprop-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-methylpyrazine-2-carboxamide",54627485.0,540.2406412519999,2.9492000000000003,112.93
-BRD-K75623377,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(-c4ccncc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,0.99536881,11213659,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(-c4ccncc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,KMJNFPSUESVUBF-FHAGJXEFSA-N,"n-[[(2r,3r)-5-[(2r)-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,4-dimethylbenzenesulfonamide",60185775.0,524.209341124,2.992820000000002,112.93
-BRD-K18612339,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(F)cc2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O,1.127618169,11218227,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccc(F)cc1,NSMSKGXQUOLWGD-BVFVYWQFSA-N,"(2s)-2-[(4r,5s)-8-(2-cyclopropylethynyl)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol",54624748.0,500.214506756,3.4878000000000027,70.08
-BRD-K58059831,CC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,0.907089151,11228181,CC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,WNLUWHCJFYMNFU-WWMYMODYSA-N,"n-[[(4r,5r)-8-[3-(dimethylamino)prop-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-methylacetamide",54624843.0,451.214092156,0.8466000000000014,90.39
-BRD-K41355341,N=c1sccn1CC(=O)O,0.750269458,11256991,N=c1sccn1CC(=O)O,UGZFQKKKGOPZMG-UHFFFAOYSA-N,bas 03381032,676412.0,158.014998432,0.1136700000000001,66.08
-CARNOSIC ACID,CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)C1CC2,0.996655,11258289,CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)C1CC2,QRYRORQUOLYVBU-YBMSBYLISA-N,roseox,455260.0,332.198759376,4.316100000000004,77.76
-UREA,NC(N)=O,1.00595,11271278,NC(N)=O,XSQUKJJJFZCRTK-UHFFFAOYSA-N,urea,1176.0,60.032362748,-0.9762000000000002,69.11
-BRD-K29336901,COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCN(C)CC4)CC[C@@H]32)c1,0.967173748,11282042,COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCN(C)CC4)CC[C@@H]32)c1,QRNOCFVGTMPGIX-OZROYSPXSA-N,"2-[(3s,6as,8r,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]-1-(4-methylpiperazin-1-yl)ethanone",53382791.0,497.21957146000005,0.1573000000000024,108.85
-BRD-K13816375,CCOc1nn(CC)cc1C(=O)O,1.119800236,11286052,CCOc1nn(CC)cc1C(=O)O,VJIMLYCXLYWHPN-UHFFFAOYSA-N,3-ethoxy-1-ethyl-1h-pyrazole-4-carboxylic acid,44116701.0,184.084792244,0.9999,64.35000000000001
-BRD-K81946387,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)c1ccccn1,0.713222436,11293509,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",54624415.0,551.18902028,3.1613000000000024,100.04
-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,1.1497,11322984,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-K87250855,O=C(NCCO)c1cccc(C(=O)NCCO)c1,1.006109076,11341873,O=C(NCCO)c1cccc(C(=O)NCCO)c1,VKFJRODGSPLZTD-UHFFFAOYSA-N,"1-n,3-n-bis(2-hydroxyethyl)benzene-1,3-dicarboxamide",4324724.0,252.111006992,-0.8691999999999998,98.66
-QUINETHAZONE,CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,1.029705,11349361,CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,AGMMTXLNIQSRCG-UHFFFAOYSA-N,quinethazone,6307.0,289.028789924,0.8788000000000005,101.29
-BRD-K75299526,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1,1.127983862,11355174,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1,ARYSVEJQQLSJHP-JVAKCPTJSA-N,"1-[(2r,3s)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[3-(trifluoromethyl)phenyl]urea",44537775.0,682.1839681480001,5.472500000000005,128.28
-"4,4'-DIMETHOXYDALBERGIONE",C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(OC)cc1,0.95361,11358626,C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(OC)cc1,FSNITHOUQGJHTR-UHFFFAOYSA-N,"4,4'-dimethoxydalbergione",364106.0,284.104858992,2.5733000000000006,52.60000000000001
-BRD-K11428617,O=C(C[C@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1,1.046140786,11360587,O=C(C[C@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1,JNAWISBSOJGFKT-AQNXPRMDSA-N,"2-[(2r,3r,6s)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2h-pyran-6-yl]-n-[3-(4-morpholinyl)propyl]acetamide",54640030.0,432.237270124,-0.3465999999999969,113.02
-ROXATIDINE ACETATE HYDROCHLORIDE,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1.Cl,0.9791,11368022,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1.Cl,FEWCTJHCXOHWNL-UHFFFAOYSA-N,roxatidine acetate hydrochloride,56704.0,384.181585088,2.542500000000001,67.87
-MILTEFOSINE [5mM],CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,0.891035,11369741,CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,PQLXHQMOHUQAKB-UHFFFAOYSA-N,miltefosine,3599.0,407.316445582,5.675500000000006,58.59
-BRD-K20875709,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,0.905167075,11395468,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-JXALWOEJSA-N,"n-[[(4r,5s)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-pyrazinecarboxamide",54618126.0,514.2249911880001,2.4150000000000005,112.93
-BRD-K21544318,O=c1[nH]nc(N2CCOCC2)c(=O)[nH]1,0.89454934,11450268,O=c1[nH]nc(N2CCOCC2)c(=O)[nH]1,UTKHPCKCRAFBOP-UHFFFAOYSA-N,"as-triazine-3,5(2h,4h)-dione, 6-morpholino-",199788.0,198.07529018,-1.705199999999999,91.07999999999998
-BRD-K01033397,O=C(NO)c1cccc(C(=O)N/N=C/[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)c1,0.934253657,11456554,O=C(NO)c1cccc(C(=O)N/N=C/[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)c1,UOHVIUKABRDNFW-LETMSSLTSA-N,,,519.1700379879998,-5.218699999999991,271.0899999999999
-BRD-K57464717,CCC(=O)N[C@@H]1C=C[C@H](CC(=O)OC)O[C@@H]1CO,1.144843962,11465356,CCC(=O)N[C@@H]1C=C[C@H](CC(=O)OC)O[C@@H]1CO,FSRWVHNAALREIT-OPRDCNLKSA-N,"2-[(2s,3r,6s)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2h-pyran-6-yl]acetic acid methyl ester",54639361.0,257.12632270800003,-0.2397999999999999,84.86000000000001
-THREONINE (dl),CC(O)C(N)C(=O)O,0.94526,11489026,CC(O)C(N)C(=O)O,AYFVYJQAPQTCCC-UHFFFAOYSA-N,2-amino-3-hydroxybutanoic acid,205.0,119.058243148,-1.2208999999999997,83.55
-DIFLUBENZURON,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1,1.2595,11489131,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1,QQQYTWIFVNKMRW-UHFFFAOYSA-N,diflubenzuron,37123.0,310.032061648,3.5801000000000016,58.2
-"3,7-DIMETHOXYFLAVONE",COc1ccc2c(=O)c(OC)c(-c3ccccc3)oc2c1,0.939275,11507096,COc1ccc2c(=O)c(OC)c(-c3ccccc3)oc2c1,CNDZOPXQZSXGSK-UHFFFAOYSA-N,"3,7-dimethoxyflavone",688664.0,282.089208928,3.4772000000000025,48.67
-METAXALONE,Cc1cc(C)cc(OCC2CNC(=O)O2)c1,0.9879,11522885,Cc1cc(C)cc(OCC2CNC(=O)O2)c1,IMWZZHHPURKASS-UHFFFAOYSA-N,metaxalone,15459.0,221.10519334,1.7906399999999998,47.56
-PROPOXUR,CNC(=O)Oc1ccccc1OC(C)C,1.07665,11531022,CNC(=O)Oc1ccccc1OC(C)C,ISRUGXGCCGIOQO-UHFFFAOYSA-N,propoxur,4944.0,209.10519334,2.192,47.56
-BRD-K40549910,COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,0.976918527,11533322,COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,SCAGSFUEOIDWQV-AXHZCLLHSA-N,"3-(2-fluorophenyl)-1-[[(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]-1-methylurea",54623678.0,533.199584964,2.7561000000000013,108.41
-IFOSFAMIDE,O=P1(NCCCl)OCCCN1CCCl,1.03335,11535236,O=P1(NCCCl)OCCCN1CCCl,HOMGKSMUEGBAAB-UHFFFAOYSA-N,ifosfamide,3690.0,260.02481971,1.884,41.57
-BRD-K00672649,COc1cccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)CN2CCOCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1,0.681252194,11647318,COc1cccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)CN2CCOCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1,LVFBFIQAQUGEAN-IWHLBADBSA-N,"n-[[(4r,5r)-2-[(2s)-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-methyl-2-morpholin-4-ylacetamide",54629893.0,585.250871588,1.6542000000000008,108.85
-BRD-K72410872,Nc1ccc(C(=O)N2CCOCC2)cc1,1.121178236,11744263,Nc1ccc(C(=O)N2CCOCC2)cc1,WEHVQIQNGXWTME-UHFFFAOYSA-N,4-(morpholine-4-carbonyl)aniline,577815.0,206.105527688,0.7411999999999999,55.56
-BRD-K76624532,Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccc5c(c4)OCO5)CC[C@@H]32)cc1,1.037141418,11753309,Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccc5c(c4)OCO5)CC[C@@H]32)cc1,HNAQDDNENYJUKU-FOTFPPMPSA-N,"2-[(3s,6as,8r,10as)-3-hydroxy-1-(4-methylphenyl)sulfonyl-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",54657807.0,532.187936984,1.7282199999999992,123.63000000000002
-BRD-K55407707,Cc1ccc(S[C@]2(C(=O)NCC(C)C)CC(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccc(CO)cc2I)cc1,0.895343415,11831490,Cc1ccc(S[C@]2(C(=O)NCC(C)C)CC(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccc(CO)cc2I)cc1,DSEWBKJWHZVUSV-PQHLKRTFSA-N,"(2r,3r)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-n-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide",23806717.0,764.1004311720001,7.906420000000008,69.64
-BRD-K41423295,N[C@@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO,1.01200393,12034744,N[C@@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO,YQJUMYRMLUKMMH-XQQFMLRXSA-N,"1-[1-[2-[(2s,5r,6r)-5-amino-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-triazolyl]-1-cyclopentanol",54638230.0,310.200490692,0.2969999999999993,106.42
-PHENYL AMINOSALICYLATE,Nc1ccc(C(=O)Oc2ccccc2)c(O)c1,1.035275,12379323,Nc1ccc(C(=O)Oc2ccccc2)c(O)c1,DNVVZWSVACQWJE-UHFFFAOYSA-N,phenyl aminosalicylate,8609.0,229.073893212,2.1936,72.55000000000001
-BRD-K04952233,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,0.846391316,12422748,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-CUYVQJCZSA-N,"n-[[(2r,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",54623363.0,403.210721028,0.5122999999999995,103.20000000000002
-BRD-K91807637,COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N(CCO)Cc3ccccc3)O[C@@]3(C(=O)N(C)c4c(Br)cc(C)cc43)[C@@H]2C)cc1,0.674480641,12577986,COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N(CCO)Cc3ccccc3)O[C@@]3(C(=O)N(C)c4c(Br)cc(C)cc43)[C@@H]2C)cc1,HZNXPWXAGKGQQY-GTOWOAKFSA-N,"n-benzyl-2-[(2's,3s,3'r,4's)-7-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-1,4',5-trimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-n-(2-hydroxyethyl)acetamide",23806196.0,664.1968110419999,5.369720000000005,79.30999999999999
-SULFAMETHAZINE,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,1.29555,12597741,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,ASWVTGNCAZCNNR-UHFFFAOYSA-N,sulfamethazine,5327.0,278.083746688,1.4764399999999998,97.97
-BRD-K88568253,CC(C)NNC(=O)c1ccncc1,0.905026579,12793001,CC(C)NNC(=O)c1ccncc1,NYMGNSNKLVNMIA-UHFFFAOYSA-N,iproniazid,3748.0,179.105862036,0.7243999999999996,54.02
-BRD-K94936075,CC(C)(CO)NC(=O)C(=O)NC1CC1,1.042484817,12806382,CC(C)(CO)NC(=O)C(=O)NC1CC1,XMUIMLGZZZQNGM-UHFFFAOYSA-N,n1-cyclopropyl-n2-(1-hydroxy-2-methylpropan-2-yl)oxalamide,18588791.0,200.116092372,-0.8478999999999999,78.43
-ATOVAQUONE,O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21,1.3952,12890979,O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21,KUCQYCKVKVOKAY-CTYIDZIISA-N,,,366.102272148,5.505100000000004,54.37
-BRD-A66746621,C[C@@H](O)c1ccc2ccccc2c1,0.829489293,13141194,C[C@@H](O)c1ccc2ccccc2c1,AXRKCRWZRKETCK-SECBINFHSA-N,(r)-(+)-1-(2-naphthyl)ethanol,6976569.0,172.088815004,2.8931000000000013,20.23
-BRD-K10134498,O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1,0.858526519,13611305,O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1,IBEFNTNFDPOULD-YSSFQJQWSA-N,"n-[(3,4-dichlorophenyl)methyl]-2-[(2s,5s,6r)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide",54638933.0,504.068876416,3.025800000000001,104.73
-CYPROHEPTADINE HYDROCHLORIDE,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.Cl,0.96504,13970665,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.Cl,ZPMVNZLARAEGHB-UHFFFAOYSA-N,cyproheptadine hydrochloride,13770.0,323.144077384,5.119700000000004,3.24
-BRD-K39863565,CC(C)NC(=O)N[C@@H]1C=C[C@H](CC(=O)NCCCN(C)C)O[C@H]1CO,0.980180725,14005402,CC(C)NC(=O)N[C@@H]1C=C[C@H](CC(=O)NCCCN(C)C)O[C@H]1CO,LJGUQBBKFZFLJA-KFWWJZLASA-N,"n-[3-(dimethylamino)propyl]-2-[(2r,3r,6s)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2h-pyran-6-yl]acetamide",54641015.0,356.242355504,-0.1634999999999977,102.93
-BRD-K84803513,O=C(CCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)NO,0.937465921,14175312,O=C(CCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)NO,ZJNHBAZEMXVLLT-OSTYVCCYSA-N,"n'-hydroxy-n-[[(2s,3s,4s,5s)-2,3,4,5,6-pentahydroxyhexylidene]amino]hexanediamide",139032430.0,337.148514696,-3.409899999999999,191.94
-BRD-K42182795,COc1ccc(COC[C@@]23Oc4ccccc4[C@@H](NC(=S)N2C)[C@H]3CO[Si](C)(C)C(C)(C)C)cc1,1.101355138,14208722,COc1ccc(COC[C@@]23Oc4ccccc4[C@@H](NC(=S)N2C)[C@H]3CO[Si](C)(C)C(C)(C)C)cc1,HHHMOVCADSQZEU-GYZWWNDVSA-N,"(1s,9r,13s)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-[(4-methoxyphenyl)methoxymethyl]-10-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione",44511261.0,514.232155226,5.499700000000005,52.19
-BRD-K01273565,COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)CN3CCOCC3)O[C@@H]2CO)cc1,0.936175386,14414964,COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)CN3CCOCC3)O[C@@H]2CO)cc1,QMKXNPKBXXPBLD-YSIASYRMSA-N,"n-[2-[(2s,5s,6s)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide",54642179.0,471.203921396,-0.2794999999999963,126.43
-BRD-K62728898,COc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NC3CCC3)O[C@H]2CO)c1,0.987444642,14461573,COc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NC3CCC3)O[C@H]2CO)c1,GRMRXMHUYFRXRQ-NXHRZFHOSA-N,"n-cyclobutyl-2-[(2r,5r,6r)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide",54642774.0,412.166807616,0.9408,113.96
-BRD-K50041455,COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)CN3CCOCC3)O[C@@H]2CO)cc1,1.040531897,14516874,COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)CN3CCOCC3)O[C@@H]2CO)cc1,QMKXNPKBXXPBLD-DFQSSKMNSA-N,"n-[2-[(2s,5r,6s)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide",54642174.0,471.203921396,-0.2794999999999963,126.43
-LINCOMYCIN HYDROCHLORIDE,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1.Cl,0.862315,14632653,CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)O)N(C)C1.Cl,POUMFISTNHIPTI-WQOWNZQJSA-N,"(2s,4r)-n-[(1s,2s)-2-hydroxy-1-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrochloride",5702078.0,442.19043552,-0.435199999999998,122.49
-BRD-K88278778,O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1,1.15192925,14655367,O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1,CAYTZIHCJIWWNW-QRVBRYPASA-N,"n-[(2r,3r,6r)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide",54640011.0,420.237270124,-0.512699999999995,113.02
-ORBIFLOXACIN,C[C@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H](C)N1,0.141715,14888711,C[C@@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,QIPQASLPWJVQMH-DTORHVGOSA-N,orbifloxacin,60605.0,395.1456761600001,2.6385000000000005,74.57
-BRD-K51228331,COc1cccc(NC(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCCCN4CCOCC4)CC[C@H]32)c1,0.952718291,15090271,COc1cccc(NC(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCCCN4CCOCC4)CC[C@H]32)c1,LIUAUVOSLGXEPU-BUZMGHMJSA-N,"(3r,6ar,8r,10ar)-3-hydroxy-n-(3-methoxyphenyl)-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54659002.0,520.28969962,1.0650000000000013,121.83
-BRD-K85089624,Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)O[C@@H]2CO)cc1,0.805158894,15196000,Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)O[C@@H]2CO)cc1,JWVVFDDRMVPVTB-MAODMQOUSA-N,"n-[(3,4-dichlorophenyl)methyl]-2-[(2r,5r,6s)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide",54643303.0,500.093948292,3.195120000000001,104.73
-BRD-K80114068,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCC(C(=O)OC)C(=O)OC)ccc31)[C@H](C(=O)Nc1nc3ccccc3s1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO,1.071415824,15274756,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCC(C(=O)OC)C(=O)OC)ccc31)[C@H](C(=O)Nc1nc3ccccc3s1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO,YABKBJAIAXHDAI-BTJPIULBSA-N,"dimethyl 2-[3-[(3r,4s,6r,7r,8s,8as)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[2-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate",6731813.0,992.293858596,6.458400000000008,209.43
-BRD-K67482162,NNC(=O)CCCCCCC(=O)O,0.897281013,15281819,NNC(=O)CCCCCCC(=O)O,WSPHEJHQBNDYMI-UHFFFAOYSA-N,8-hydrazinyl-8-oxooctanoic acid,23892231.0,188.116092372,0.401499999999999,92.42
-TRIBROMOETHANOL,OCC(Br)(Br)Br,0.90983,15308482,OCC(Br)(Br)Br,YFDSDPIBEUFTMI-UHFFFAOYSA-N,tribromoethanol,6400.0,279.77340101600004,1.8172,20.23
-COLESEVALAM HYDROCHLORIDE (high mol wt copolymer @ 5mg/ml),CCCCCCCCCCNCCC.CCCN.CCCNCCCCCC[N+](C)(C)C.ClCC1CO1,1.0567,15443243,CCCCCCCCCCNCCC.CCCN.CCCNCCCCCC[N+](C)(C)C.ClCC1CO1,XNOCJXKFGRIXTK-UHFFFAOYSA-N,pharmakon1600-01505905,45114180.0,551.53891702409,7.358400000000008,62.61
-GOSSYPOL,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,1.08765,15755784,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,QBKSWRVVCFFDOT-UHFFFAOYSA-N,gossypol,3503.0,518.19406792,6.382240000000009,155.52
-ORSELLINIC ACID,Cc1cc(O)cc(O)c1C(=O)O,0.9558,15858853,Cc1cc(O)cc(O)c1C(=O)O,AMKYESDOVDKZKV-UHFFFAOYSA-N,"benzoic acid, 2,4-dihydroxy-6-methyl-",68072.0,168.042258736,1.1044199999999995,77.76
-BRD-K16782389,Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccc5c(c4)OCO5)CC[C@@H]32)cc1,0.849190859,15883551,Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccc5c(c4)OCO5)CC[C@@H]32)cc1,HNAQDDNENYJUKU-QIRSKFFZSA-N,"2-[(3r,6as,8s,10as)-3-hydroxy-1-(4-methylphenyl)sulfonyl-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",54657812.0,532.187936984,1.7282199999999992,123.63000000000002
-BRD-K36605987,O=C(O)c1cncc(C(=O)O)c1,0.990512953,16003438,O=C(O)c1cncc(C(=O)O)c1,MPFLRYZEEAQMLQ-UHFFFAOYSA-N,"pyridine-3,5-dicarboxylic acid",10366.0,167.02185764,0.478,87.49
-CHROMOCARB,O=C(O)c1cc(=O)c2ccccc2o1,1.2292,16050472,O=C(O)c1cc(=O)c2ccccc2o1,RVMGXWBCQGAWBR-UHFFFAOYSA-N,chromocarb,2741.0,190.026608672,1.4912,67.50999999999999
-ACETYL EVERNINIC ACID,COc1cc(C)c(C(=O)O)c(OC(C)=O)c1,1.24955,16120610,COc1cc(C)c(C(=O)O)c(OC(C)=O)c1,URQLZJHAKAZWEI-UHFFFAOYSA-N,2-acetyloxy-4-methoxy-6-methylbenzoic acid,121219704.0,224.068473484,1.62712,72.83000000000001
-BRD-K46946345,CN(C)C(=O)C[C@@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1,0.905043019,16369895,CN(C)C(=O)C[C@@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1,WVBHSZLYNUFQEQ-SRVKXCTJSA-N,"n-[(2r,3s,6s)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide",54644685.0,284.173607248,-0.1005999999999986,78.87
-BRD-K01779413,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.881925243,16552250,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,NGIDYOSCADMKPS-CMCWBKRRSA-N,"n-[[(4s,5s)-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]-n-methyl-2-pyridin-2-ylacetamide",54620508.0,515.209006776,1.2836,120.27
-AMEZINIUM METILSULFATE,COS(=O)(=O)[O-].COc1cc(N)cn[n+]1-c1ccccc1,1.044,16738066,COS(=O)(=O)[O-].COc1cc(N)cn[n+]1-c1ccccc1,ZEASXVYVFFXULL-UHFFFAOYSA-N,amezinium metilsulfate,71926.0,313.07324158,0.0421000000000004,118.45
-PIPERIDOLATE HYDROCHLORIDE,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1.Cl,1.2797,16748368,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1.Cl,RBGWCEWDAHDPEH-UHFFFAOYSA-N,piperidolate hydrochloride,8520.0,359.165206752,4.267800000000005,29.54
-BRD-K02078984,CN(C)Cc1cn(CC[C@H]2CC[C@H](N)[C@@H](CO)O2)nn1,0.982615343,16905534,CN(C)Cc1cn(CC[C@H]2CC[C@H](N)[C@@H](CO)O2)nn1,RSSFQYFOHBQLRO-FRRDWIJNSA-N,"[(2s,3s,6r)-3-amino-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-oxanyl]methanol",54639430.0,283.20082504000004,-0.4029999999999982,89.43
-IPRONIAZID PHOSPHATE,CC(C)NNC(=O)c1ccncc1.O=P(O)(O)O,0.896115,16936034,CC(C)NNC(=O)c1ccncc1.O=P(O)(O)O,YPDVTKJXVHYWFY-UHFFFAOYSA-N,iproniazid phosphate,9367.0,277.082757242,-0.2042000000000005,131.78
-BRD-K71131721,CC(=O)N(C)c1nc(N)n(-c2ccccc2)n1,0.90140543,17070667,CC(=O)N(C)c1nc(N)n(-c2ccccc2)n1,LZBVOGQYFJXVRF-UHFFFAOYSA-N,"n-(5-amino-1-phenyl-1h-1,2,4-triazol-3-yl)-n-methylacetamide",801188.0,231.112010036,0.8321999999999999,77.04
-BRD-K34292099,O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@H]1CO,0.967176742,17168892,O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@H]1CO,IBHKVODCZBMBQZ-QRVBRYPASA-N,"n-[2-[(2r,5r,6r)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]ethyl]cyclohexanecarboxamide",54645388.0,411.273321284,0.4299000000000029,100.13
-BRD-K43880499,O=C(O)CCc1n[nH]c(=S)[nH]c1=O,0.994151246,17387173,O=C(O)CCc1n[nH]c(=S)[nH]c1=O,YWUNWMADAOHUTF-UHFFFAOYSA-N,"3-(5-oxo-3-sulfanyl-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid",1419129.0,201.020812084,-0.1553099999999997,98.83999999999996
-ARECOLINE HYDROBROMIDE,Br.COC(=O)C1=CCCN(C)C1,1.02506,17521971,Br.COC(=O)C1=CCCN(C)C1,AXOJRQLKMVSHHZ-UHFFFAOYSA-N,arecoline hydrobromide,9301.0,235.020790788,0.9992,29.54
-BRD-K57586808,c1ccc2sc(C3(N4CCCC4)CCCCC3)cc2c1,0.990753219,17560344,c1ccc2sc(C3(N4CCCC4)CCCCC3)cc2c1,NDVZYCXZMVQYBS-UHFFFAOYSA-N,1-(1-(2-benzo(b)thienyl)cyclohexyl)pyrrolidine,192370.0,285.155120736,5.156500000000004,3.24
-BRD-K03326495,CC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C,0.888873673,17732611,CC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C,WNLUWHCJFYMNFU-LZJOCLMNSA-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]-n-methylacetamide",54624844.0,451.214092156,0.8466000000000014,90.39
-BUDESONIDE,CCCC1O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4[C@@H](O)CC3(C)[C@]2(C(=O)CO)O1,1.02443,17817607,CCCC1O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4[C@@H](O)CC3(C)[C@]2(C(=O)CO)O1,VOVIALXJUBGFJZ-NECQTEFJSA-N,pharmakon1600-01500813,5702148.0,430.2355388079999,2.716800000000001,93.06
-PAPAVERINE HYDROCHLORIDE,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl,1.05863,18029783,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl,UOTMYNBWXDUBNX-UHFFFAOYSA-N,papaverine hydrochloride,6084.0,375.123735864,4.281800000000005,49.81
-BRD-K61621009,C=CC[C@@H](CC(=O)OC(C)(C)C)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,1.112902562,18047883,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
-NITHIAMIDE,CC(=O)Nc1ncc([N+](=O)[O-])s1,0.70498,18076135,CC(=O)Nc1ncc([N+](=O)[O-])s1,UJRRDDHEMZLWFI-UHFFFAOYSA-N,nithiamide,8798.0,187.00516202,1.0096999999999998,85.13
-BRD-K26003988,O=C1CNC(=S)N1c1ccccc1,0.984599402,18306167,O=C1CNC(=S)N1c1ccccc1,ZZRIQDWDJVLELF-UHFFFAOYSA-N,phenylthiohydantoin,700731.0,192.035733876,0.9077000000000004,32.34
-METHYLXANTHOXYLIN,COc1cc(OC)c(C(C)=O)c(O)c1C,1.2372,18367436,COc1cc(OC)c(C(C)=O)c(O)c1C,AAOFJKLTRKOQTQ-UHFFFAOYSA-N,"1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)ethan-1-one",326186.0,210.089208928,1.92042,55.760000000000005
-BRD-K47738867,C=C(O)C(=O)OCC,0.93370887,18397204,C=C(O)C(=O)OCC,PSYUBHDPOIZRST-UHFFFAOYSA-N,ethyl 2-hydroxyprop-2-enoate,11228779.0,116.047344116,0.6212,46.53
-BROMPHENIRAMINE MALEATE,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O,1.22395,18435445,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O,SRGKFVAASLQVBO-UHFFFAOYSA-N,(+)-brompheniramine maleate; (+)-parabromdylamine maleate; (s)-brompheniramine maleate,91495.0,434.084119316,3.639500000000001,90.73
-BRD-K34458985,CSc1cc(-c2ccc(Cl)cc2)nc(-c2cccs2)c1,1.165641543,18804820,CSc1cc(-c2ccc(Cl)cc2)nc(-c2cccs2)c1,MNFBQVUVWGEHAZ-UHFFFAOYSA-N,2-(4-chlorophenyl)-4-methylsulfanyl-6-thiophen-2-ylpyridine,2807729.0,317.009969064,5.852400000000004,12.89
-PREDNISOLONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3[C@@H](O)C[C@@]21C,1.03275,19015746,CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3[C@@H](O)C[C@@]21C,LRJOMUJRLNCICJ-AUGMLKDDSA-N,"[2-[(11s,13s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",5702107.0,402.20423868,2.1284,100.90000000000002
-CLIOQUINOL,Oc1c(I)cc(Cl)c2cccnc12,0.671235,19174112,Oc1c(I)cc(Cl)c2cccnc12,QCDFBFJGMNKBDO-UHFFFAOYSA-N,clioquinol,2788.0,304.9104394600001,3.1984000000000004,33.120000000000005
-BRD-K03886176,C[C@@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,1.115514513,19227139,C[C@@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,VZQKOZAJNGTVKC-GSEOLPGOSA-N,"2-[(2s,5r,6s)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-n-[(1r)-1-phenylethyl]acetamide",54639688.0,419.242021156,0.6108000000000029,100.13
-BRD-K69178842,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)N1CCOCC1,1.096034514,19233795,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)N1CCOCC1,IDLNHXHJUITYBI-LWYYNNOASA-N,"(3s,6as,8s,10as)-n-(3,5-dichlorophenyl)-3-hydroxy-8-[2-(4-morpholinyl)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54657871.0,501.143341008,2.3835000000000006,100.57
-BRD-K12168662,O=C(C[C@H]1C=C[C@H](NC(=O)c2cccnc2)[C@H](CO)O1)NCc1ccncn1,0.908950912,19282152,O=C(C[C@H]1C=C[C@H](NC(=O)c2cccnc2)[C@H](CO)O1)NCc1ccncn1,IRXKKCPKACPSJV-IKGGRYGDSA-N,"n-[(2r,3s,6s)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2h-pyran-3-yl]pyridine-3-carboxamide",60189417.0,383.1593541520001,-0.0075999999999993,126.33
-BRD-K06608544,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccccc1F,0.864887014,19457793,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccccc1F,FWIZYDLOGKLZQB-XMERXJNXSA-N,"(2r)-2-[(4r,5s)-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",54622101.0,500.214506756,3.4878000000000027,70.08
-CHLORPROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl,0.627515,19836146,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl,FBSMERQALIEGJT-UHFFFAOYSA-N,chlorpromazine hydrochloride,6240.0,354.072425,5.316200000000005,6.48
-BRD-K45404247,O=c1nc(NCCN2CCOCC2)cn[nH]1,0.996332256,19866464,O=c1nc(NCCN2CCOCC2)cn[nH]1,UKTPIVJITVHACR-UHFFFAOYSA-N,"5-(2-morpholin-4-ylethylamino)-2h-1,2,4-triazin-3-one",21000908.0,225.12257472,-1.0909999999999989,83.14000000000001
-BRD-K92691255,NCCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)N2[C@@H]1c1cccc(OCCO)c1,1.013954276,19926219,NCCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)N2[C@@H]1c1cccc(OCCO)c1,SRKJANGPZVKZOJ-KAOXLYBCSA-N,"(3s,6s,7r,8ar)-3-(4-aminobutyl)-n-(6-aminohexyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide",23919074.0,503.310769412,0.5786000000000053,160.01
-BRD-K92503225,NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1,0.982050164,19929908,NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1,PNFPPQXPTKVRON-BFHYXJOUSA-N,"1-[(2s,3r,6s)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-3-(4-fluorophenyl)urea",54640385.0,311.16451978399994,1.2044999999999997,96.61
-BRD-K20997461,COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-],1.011081823,19956129,COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-],IFHQCBJCMIZRKS-POURPWNDSA-N,"(4r,5r)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-n-(3-methoxypropyl)-5h-1,3-oxazole-4-carboxamide",23863794.0,584.2495661239999,5.983700000000006,186.9
-BRD-A06969823,COc1ccc([C@H]([C@H](Cc2ccccc2)OC(C)=O)N(C[C@H](/C=C/c2ccccc2)CC(=O)N(C)C)[C@@H](Cc2ccccc2)C(OC)OC)cc1,1.125666172,19985540,COc1ccc([C@H]([C@H](Cc2ccccc2)OC(C)=O)N(C[C@H](/C=C/c2ccccc2)CC(=O)N(C)C)[C@@H](Cc2ccccc2)C(OC)OC)cc1,HADJSJKCXSNANQ-SZPXRBHTSA-N,,,692.3825373840001,7.250800000000009,77.54
-BRD-K03235119,CN1C(=O)/C(=C(/C#N)C(N)=O)c2ccccc21,0.915430156,20042054,CN1C(=O)/C(=C(/C#N)C(N)=O)c2ccccc21,UUJMDDQDSCOLMD-UHFFFAOYSA-N,2-cyano-2-(1-methyl-2-oxoindol-3-ylidene)acetamide,726015.0,227.069476528,0.4254799999999997,87.19
-BRD-A32956435,COc1ccc([C@@H]([C@H](Cc2ccccc2)OC(C)=O)N2C[C@@H]3C(=NO[C@H]3[C@@H](OC(C)=O)c3ccccc3)[C@@H]2Cc2ccccc2)cc1,1.102067232,20056497,COc1ccc([C@@H]([C@H](Cc2ccccc2)OC(C)=O)N2C[C@@H]3C(=NO[C@H]3[C@@H](OC(C)=O)c3ccccc3)[C@@H]2Cc2ccccc2)cc1,HJLDMWIRLTWTOG-OGOSSOPBSA-N,,,632.2886369999999,6.513000000000008,86.66
-BRD-A66522543,COc1cc2c(cc1OC)-c1onc(-c3ccc(OCCO[Si](C(C)C)(C(C)C)C(C)C)cc3)c1CCCN(C[C@@H](C)OC(=O)NCCCCCC(=O)NO)CC2,0.82062346,20150339,COc1cc2c(cc1OC)-c1onc(-c3ccc(OCCO[Si](C(C)C)(C(C)C)C(C)C)cc3)c1CCCN(C[C@@H](C)OC(=O)NCCCCCC(=O)NO)CC2,HANLWGLNCBLRSH-JGCGQSQUSA-N,,,810.4599062220001,8.567900000000005,153.85
-ETOMIDATE,CCOC(=O)c1cncn1[C@H](C)c1ccccc1,1.2346,20270916,CCOC(=O)c1cncn1[C@H](C)c1ccccc1,NPUKDXXFDDZOKR-LLVKDONJSA-N,etomidate,667484.0,244.121177752,2.669100000000001,44.12
-BRD-K15597370,Nc1ncnc(NCCN2CCOCC2)c1[N+](=O)[O-],0.971545418,20344817,Nc1ncnc(NCCN2CCOCC2)c1[N+](=O)[O-],ZIPRAEGTJNKELY-UHFFFAOYSA-N,"4-n-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine",2959291.0,268.128388372,-0.2888999999999997,119.44
-BRD-K64077625,CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)O1,1.048552841,20739139,CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)O1,BZZKIJKKRUDYQM-ILJKJKDTSA-N,"2-[(3s,6as,8r,10as)-3-hydroxy-1-(4-phenoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-propylacetamide",54658694.0,518.2086724279999,2.6932,114.4
-BRD-K27140612,CC1(C)C(=O)NCCN1C(=O)C1CC1,0.974795459,20793096,CC1(C)C(=O)NCCN1C(=O)C1CC1,MXHLLODXGVBZFP-UHFFFAOYSA-N,"4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one",16863813.0,196.121177752,0.1333999999999997,49.41
-BRD-K32550413,CN(C)C(=O)C[C@H]1C=C[C@@H](NC(=O)C2CC2)[C@H](CO)O1,1.134171296,20874761,CN(C)C(=O)C[C@H]1C=C[C@@H](NC(=O)C2CC2)[C@H](CO)O1,RVDYDTGJGNSYQY-UTUOFQBUSA-N,"n-[(2r,3r,6s)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-3-yl]cyclopropanecarboxamide",54644763.0,282.157957184,-0.3245999999999995,78.87
-DEOXYCHOLIC ACID,CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C,1.039325,20891235,CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C,KXGVEGMKQFWNSR-XBEHKFBISA-N,"4-[(3r,5r,10s,12s,13r,17r)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid",6708651.0,392.29265976,4.477900000000005,77.76
-BRD-K24196741,Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@@H]2CO)cc1,0.600419798,20968485,Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@@H]2CO)cc1,JJBGMGKMBLIRMW-LGPLSSKUSA-N,"n-[(2s,3r,6r)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide",54643507.0,500.234493252,3.0532200000000014,95.94
-BRD-K62100732,Cc1[nH]c(=S)c(C#N)c(C)c1Cc1ccc(Cl)cc1Cl,1.08606626,21009387,Cc1[nH]c(=S)c(C#N)c(C)c1Cc1ccc(Cl)cc1Cl,REZGJSVTYVDQFX-UHFFFAOYSA-N,"5-(2,4-dichlorobenzyl)-2-mercapto-4,6-dimethylnicotinonitrile",2805627.0,322.009824744,5.130310000000002,39.58
-BRD-K35092073,C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCO)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc12,0.865897959,21086293,C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCO)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc12,DPAVEUGBIKCYPH-BDWVRDEWSA-N,"5-[(3r,3'r,4's,5'r)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one",23749474.0,622.22992697,7.475000000000008,79.31000000000002
-BRD-K23543269,NC(=O)CSc1ncn(-c2ccccc2)n1,0.977214837,21216440,NC(=O)CSc1ncn(-c2ccccc2)n1,ODTVERPDWZLNIE-UHFFFAOYSA-N,"2-[(1-phenyl-1h-1,2,4-triazol-3-yl)sulfanyl]acetamide",974822.0,234.05753194,0.8447,73.80000000000001
-BRD-K29253390,COC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cn(C)cn2)O1,1.093307681,21366917,COC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cn(C)cn2)O1,HDTRYUIMSWCRLO-RFQIPJPRSA-N,"2-[(3s,6as,8r,10as)-3-hydroxy-1-[(1-methyl-4-imidazolyl)sulfonyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester",54657549.0,403.14132114,-0.7187999999999988,120.19000000000004
-FUSIDIC ACID,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)C3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)O,0.535155,21483431,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)C3[C@]2(C)CC[C@H]2[C@H](C)[C@H](O)CC[C@]32C)/C1=C(/CCC=C(C)C)C(=O)O,IECPWNUMDGFDKC-BYZPHMLDSA-N,"2-[(3r,4s,5s,8s,10s,11r,13r,14s,16s)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid",23423.0,516.3450892559999,5.6661000000000055,104.06000000000002
-BRD-A31653305,CC[C@@](N)(C(=O)O)c1ccccc1,0.903295282,21592322,CC[C@@](N)(C(=O)O)c1ccccc1,UBXUDSPYIGPGGP-JTQLQIEISA-N,(2s)-2-amino-2-phenylbutanoic acid,716482.0,179.094628656,1.3352000000000002,63.32000000000001
-FENACLON,O=C(CCCl)NCCc1ccccc1,1.039255,21667250,O=C(CCCl)NCCc1ccccc1,BITWVVLBVUMFHU-UHFFFAOYSA-N,fenaclon,9376.0,211.076391748,1.9742,29.1
-BRD-K39953439,COc1ccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NC4Cc5ccccc5C4)CC[C@@H]32)cc1,0.941421885,21936102,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",54659556.0,509.25258584,2.5101000000000004,109.36
-BRD-K46961012,O=C(C[C@H]1C=C[C@@H](NC(=O)C2CC2)[C@H](CO)O1)NCCCN1CCOCC1,0.984244884,22019141,O=C(C[C@H]1C=C[C@@H](NC(=O)C2CC2)[C@H](CO)O1)NCCCN1CCOCC1,YHPSXYRZNYZHAH-ZACQAIPSSA-N,"n-[(2r,3r,6s)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2h-pyran-3-yl]cyclopropanecarboxamide",54644890.0,381.226371092,-0.5742999999999974,100.13
-CEFAZOLIN SODIUM,Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1.[Na+],1.20705,22063346,Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1.[Na+],FLKYBGKDCCEQQM-WYUVZMMLSA-M,cefazolin sodium,23675322.0,476.0119581760002,-4.966779999999997,158.91999999999996
-BRD-A13149548,CC(N)(Cc1cccc(O)c1)C(=O)O,1.096851724,22078725,CC(N)(Cc1cccc(O)c1)C(=O)O,CAHPJJJZLQXPKS-UHFFFAOYSA-N,alpha-methyl-m-tyrosine,2110.0,195.089543276,0.7367000000000001,83.55
-BRD-A63541461,COc1ccc([C@@H]([C@H](Cc2ccccc2)OC(C)=O)N2C[C@@H](OC(C)=O)[C@H]3[C@H](c4ccccc4)ON(C)[C@H]3[C@@H]2Cc2ccccc2)cc1,1.183549315,22174037,COc1ccc([C@@H]([C@H](Cc2ccccc2)OC(C)=O)N2C[C@@H](OC(C)=O)[C@@H]3[C@H]([C@@H]2Cc2ccccc2)N(C)O[C@H]3c2ccccc2)cc1,LERUVXNDGRWPGW-IQRBOPRYSA-N,,,648.3199371279999,6.372400000000008,77.53999999999999
-BRD-K80712075,O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@H](CO)O1)NCCCN1CCOCC1,1.038911597,22294458,O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@H](CO)O1)NCCCN1CCOCC1,NKCHGUWBEWYPSZ-LQWHRVPQSA-N,"2-[(2r,3s,6s)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-6-yl]-n-(3-morpholin-4-ylpropyl)acetamide",54641464.0,476.227099364,0.4499000000000006,130.62
-BRD-K24305424,c1coc(-c2nc3ccccc3n2CCC2CCCCC2)c1,0.740275659,22459048,c1coc(-c2nc3ccccc3n2CCC2CCCCC2)c1,OKSBXORIFLUDTL-UHFFFAOYSA-N,1-(2-cyclohexylethyl)-2-(furan-2-yl)-1h-benzimidazole,962245.0,294.173213324,5.266700000000004,30.96
-BRD-K39956330,CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3S(=O)(=O)c3cccc(Cl)c3)O2)CC1,1.140204081,22465131,CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3S(=O)(=O)c3cccc(Cl)c3)O2)CC1,VDLZIWSARFKKHY-JYRKZWEQSA-N,"2-[(3r,6ar,8s,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-(4-methylpiperazin-1-yl)ethanone",54659638.0,501.170034424,0.8021000000000014,99.62000000000002
-BRD-K11144804,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)cc1,0.990222732,22568928,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-ASHZAFPQSA-N,"n-[[(2s,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]-4-methoxy-n-methylbenzenesulfonamide",49835829.0,569.2195714599999,3.306600000000002,118.5
-BRD-A50546699,C[C@H]1C/C(=C\N(C)C)C(=O)C1=O,0.803387918,22597535,C[C@H]1C/C(=C\N(C)C)C(=O)C1=O,PVBCCXCXMAVOLU-LURJTMIESA-N,"(5s)-3-(dimethylaminomethylidene)-5-methylcyclopentane-1,2-dione",7004156.0,167.094628656,0.6099000000000001,37.38
-BRD-K56276184,CC(=O)c1cc2ccccc2s1,0.941135422,22742022,CC(=O)c1cc2ccccc2s1,SGSGCQGCVKWRNM-UHFFFAOYSA-N,1-benzo(b)thien-2-ylethan-1-one,89805.0,176.029585876,3.103900000000001,17.07
-BRD-K89633997,COC(=O)CN1C(=O)COc2ccc(C)cc21,1.045377906,22906550,COC(=O)CN1C(=O)COc2ccc(C)cc21,PKSQSHWWGHMWOS-UHFFFAOYSA-N,"methyl (6-methyl-3-oxo-2,3-dihydro-4h-1,4-benzoxazin-4-yl)acetate",3154550.0,235.084457896,0.8934199999999994,55.84
-BRD-K94877553,O=C(O)/C=C/C(=O)NCc1ccccc1,1.172599455,23020741,O=C(O)/C=C/C(=O)NCc1ccccc1,BHWGQIYJCMMSNM-UHFFFAOYSA-N,4-(benzylamino)-4-oxoisocrotonic acid,85827.0,205.073893212,0.9436,66.39999999999999
-BRD-K12294206,CN(C)CCCNC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1,1.031745642,23121902,CN(C)CCCNC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1,VWGNZTZPWKEFLR-NXHRZFHOSA-N,"2-[(2r,5r,6r)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]-n-[3-(dimethylamino)propyl]acetamide",54643687.0,413.198442092,0.3314000000000031,107.97
-TETRACAINE HYDROCHLORIDE,CCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl,0.806725,23358883,CCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl,PPWHTZKZQNXVAE-UHFFFAOYSA-N,tetracaine hydrochloride,8695.0,300.16045572,3.0388000000000024,41.57
-FINASTERIDE,CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@@]21C,1.01175,23368187,CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@@]21C,DBEPLOCGEIEOCV-BYQKQGHSSA-N,"(1s,9ar,11as)-n-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide",10970751.0,372.277678392,3.8145000000000016,58.2
-CYANIDIN CHLORIDE,Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1.[Cl-],0.927095,23395970,Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1.[Cl-],COAWNPJQKJEHPG-UHFFFAOYSA-N,cyanidin chloride,68247.0,322.02441575200004,-0.0870999999999992,112.45
-PENFLURIDOL,OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,1.0887,23558735,OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,MDLAAYDRRZXJIF-UHFFFAOYSA-N,penfluridol,33630.0,523.170133264,7.532700000000006,23.47
-BENFLUOREX HYDROCHLORIDE,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1.Cl,0.904125,23573091,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1.Cl,NLOALSPYZIIXEO-UHFFFAOYSA-N,benfluorex hydrochloride,198015.0,387.121291252,4.504800000000004,38.33
-BRD-K13997646,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)NC1CCCCC1,0.96202851,23678003,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O,AETIMQSMVRGFDE-DFIYOIEZSA-N,"3-cyclohexyl-1-[[(4s,5r)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea",46903535.0,530.256291316,3.4913000000000016,112.07
-BRD-K55546254,Cc1cc(-c2ccccc2)oc2cc3ccccc3c1-2,0.974391386,23798576,Cc1cc(-c2ccccc2)oc2cc3ccccc3c1-2,XDFVLECUOKRYDG-UHFFFAOYSA-N,"4-methyl-2-phenylindeno[2,1-b]pyran",621059.0,258.104465068,5.513020000000004,13.14
-OCTOPAMINE HYDROCHLORIDE,Cl.NCC(O)c1ccc(O)cc1,0.9683,24085511,Cl.NCC(O)c1ccc(O)cc1,PUMZXCBVHLCWQG-UHFFFAOYSA-N,1-(4-hydroxyphenyl)-2-aminoethanol hydrochloride,20592.0,189.055656304,0.8061,66.48
-BRD-K00110956,CN1C(=O)c2cc(NC(=O)c3cscn3)ccc2OC[C@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@H]21,1.003802271,24154618,CN1C(=O)c2cc(NC(=O)c3cscn3)ccc2OC[C@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@H]21,ALYBUATVKYECGX-OZOXKJRCSA-N,"n-[(2r,4ar,12as)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-4-carboxamide",54656947.0,500.1729556159999,2.0249,110.3
-BRD-K29290527,COC(=O)Cn1c(=N)n(C)c2ccccc21,1.206189685,24205497,COC(=O)Cn1c(=N)n(C)c2ccccc21,KCORFZSMJXQRMZ-UHFFFAOYSA-N,"methyl (2-imino-3-methyl-2,3-dihydro-1h-benzimidazol-1-yl)acetate",780686.0,219.100776656,0.6322699999999997,60.01
-BRD-K85227407,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)N[C@H]1CCN(Cc2ccccc2)C1,0.949247724,24311718,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)N[C@H]1CCN(Cc2ccccc2)C1,IAYWLRNWEIWCBL-KFKVSSQRSA-N,"2-[(3r,6as,8r,10as)-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-[(3s)-1-benzylpyrrolidin-3-yl]acetamide",54659920.0,577.201334552,2.4188,108.41
-BRD-K77741008,O=C1N[C@H](Cc2c[nH]c3ccccc23)COC(=O)[C@@H](Cc2ccc(F)cc2)CC=CC[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0.982462618,24380748,O=C1N[C@H](Cc2c[nH]c3ccccc23)COC(=O)[C@@H](Cc2ccc(F)cc2)CC=CC[C@@H]1CC(=O)N(CCO)Cc1ccccc1,SYZKJNCZSVKELC-MZMMNKLXSA-N,,,625.2951995999999,5.113800000000006,111.73
-BRD-A11470109,OCc1cc(O)c2c(O)c3c(O)cccc3c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1,0.996274015,24477115,OCc1cc(O)c2c(O)c3c(O)cccc3c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1,XMCJWIFCIIXRGI-AQZWWPQGSA-N,"(2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-[4,5,10-trihydroxy-2-(hydroxymethyl)anthracen-9-yl]oxyoxane-3,4,5-triol",132470203.0,434.1212969039999,-0.2192000000000005,180.3
-BRD-K34542202,COCCNC(=O)C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](CO)O1,1.049406644,24504772,COCCNC(=O)C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](CO)O1,UPVCWZZYHIDEAZ-PVAVHDDUSA-N,"2-[(2r,5s,6r)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]-n-(2-methoxyethyl)acetamide",54641648.0,400.1668076159999,0.3345200000000022,113.96
-BRD-A36727398,COc1ccc([C@@H]([C@H](Cc2ccccc2)OC(C)=O)N2C[C@H](CC(=O)N(C)C)[C@H]3[C@H](c4ccccc4)ON(C)[C@H]3[C@@H]2Cc2ccccc2)cc1,1.267207942,24554554,COc1ccc([C@@H]([C@H](Cc2ccccc2)OC(C)=O)N2C[C@H](CC(=O)N(C)C)[C@@H]3[C@H]([C@@H]2Cc2ccccc2)N(C)O[C@H]3c2ccccc2)cc1,MRWQNWJTGKPDDH-TZPQFCGZSA-N,,,675.367221668,6.535200000000008,71.55
-BRD-K56747817,O=C(N/N=C/[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccn1,0.850536571,24628027,O=C(N/N=C/[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccn1,QCRYBGLYELGCSF-GWOFURMSSA-N,,,299.11173526400006,-2.7669,155.5
-BRD-K80274041,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NC1CCCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.867050787,24694746,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NC1CCCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,FCPOTZLLZQEMNY-BPYKYCOYSA-N,"3-cyclopentyl-1-[[(4s,5s)-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]-1-methylurea",54620936.0,519.276692412,3.436800000000002,99.18
-BRD-A36596439,NC[C@H](c1ccco1)N1CCc2ccccc2C1,0.891449285,24803856,NC[C@H](c1ccco1)N1CCc2ccccc2C1,NHSIPJWBPBZHNW-CQSZACIVSA-N,"(2r)-2-(3,4-dihydro-1h-isoquinolin-2-yl)-2-(furan-2-yl)ethanamine",28756144.0,242.141913196,2.3377000000000008,42.4
-BRD-K06104977,COc1cccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)S(=O)(=O)c2ccccc2F)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1,1.26440537,25115500,COc1cccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)S(=O)(=O)c2ccccc2F)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1,CBKYQXKIYIGZKV-XJGOYTCSSA-N,"2-fluoro-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-methylbenzenesulfonamide",54630018.0,616.171321616,3.323400000000002,113.45
-BRD-K73444552,Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@@H]32)cc1,1.041937394,25202320,Cc1ccc(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,GFCPJFACKGWXQD-WJHCDBIXSA-N,"2-[(3s,6as,8r,10as)-3-hydroxy-1-(4-methylphenyl)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",54659817.0,556.1201630400001,3.306320000000002,105.17000000000002
-CEFOPERAZONE,CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)C(=O)C1=O,0.163945,25505258,CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)C(=O)C1=O,GCFBRXLSHGKWDP-UHFFFAOYSA-N,"(6r,7s)-7-[[(2r)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1h-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",2630.0,645.1424008240001,-1.1119999999999963,220.26
-BRD-K88192843,O=C(O)CCNC(=O)c1cncc(O)c1,0.916663476,25663579,O=C(O)CCNC(=O)c1cncc(O)c1,FHPYYJWFQPMLGL-UHFFFAOYSA-N,3-[(5-hydroxy-pyridine-3-carbonyl)-amino]-propionic acid,770225.0,210.0640568,-0.0083,99.52
-BRD-K29482145,COc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1,0.998530277,25696649,COc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1,UERFKHYZZPVGCP-XWGVYQGASA-N,"n-[(2r,3s,6r)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2h-pyran-3-yl]-4-methoxybenzenesulfonamide",54642135.0,501.193356712,1.3968999999999998,108.41
-BRD-A01673634,COC[C@@H](O)CSc1[nH]c(C)nc1[N+](=O)[O-],1.005626823,25722585,COC[C@@H](O)CSc1[nH]c(C)nc1[N+](=O)[O-],WKFNVEYGFFSVQG-ZCFIWIBFSA-N,(2r)-1-methoxy-3-[(2-methyl-5-nitro-1h-imidazol-4-yl)sulfanyl]propan-2-ol,753750.0,247.062676896,0.7257200000000001,101.28
-OFLOXACIN,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0.1544,25772369,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,GSDSWSVVBLHKDQ-UHFFFAOYSA-N,ofloxacin,4583.0,361.14378434,1.5439999999999998,75.00999999999999
-BRD-K28236526,COc1ccccc1S(=O)(=O)N(C)C[C@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C,1.35312825,25889052,COc1ccccc1S(=O)(=O)N(C)C[C@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C,PRNGWXSZSOOJID-AOJNWGRGSA-N,"n-[[(4s,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]-2-methoxy-n-methylbenzenesulfonamide",54626360.0,578.212043556,3.182100000000002,113.45
-BRD-K88520823,COc1cccc(-c2cn(CC[C@H]3CC[C@@H](NS(=O)(=O)c4ccccc4Cl)[C@@H](CO)O3)nn2)c1,0.984054229,25896284,COc1cccc(-c2cn(CC[C@H]3CC[C@@H](NS(=O)(=O)c4ccccc4Cl)[C@@H](CO)O3)nn2)c1,DEHVLIJGAJYIBN-NQSCKRDGSA-N,"2-chloro-n-[(2s,3r,6r)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]benzenesulfonamide",54641662.0,506.139068644,2.8842000000000008,115.57
-EMICYMARIN,CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2CCC3(C)C4CCC5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1O,1.0204,25905224,CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2CCC3(C)C4CCC5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1O,MABTYQWWFMMYTE-LONDWSRQSA-N,"3-[(3s,5s,8r,14s,17r)-3-[(2s,3r,4s,5s,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2h-furan-5-one",6710745.0,550.3141830519999,2.225099999999999,134.91000000000005
-BRD-K05425335,N=C(NO)C(=O)Nc1ccccc1,0.890035044,26017896,N=C(NO)C(=O)Nc1ccccc1,DKNZOWPTYQWFMV-UHFFFAOYSA-N,(2e)-2-amino-2-hydroxyimino-n-phenylacetamide,6399396.0,179.069476528,0.5811699999999997,85.21000000000001
-BRD-K49676673,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(N2CCCCC2)cc1,0.913559882,26073435,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(N2CCCCC2)cc1,WJAIMBKFVIKGAD-DRLORSAXSA-N,"1-[[(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]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea",44505428.0,541.337652856,2.956800000000001,116.06
-ROCCELLIC ACID,CCCCCCCCCCCC[C@H](C(=O)O)[C@@H](C)C(=O)O,1.097555,26129664,CCCCCCCCCCCC[C@H](C(=O)O)[C@@H](C)C(=O)O,CADNMISJDLVPCK-CABCVRRESA-N,"(2s,3r)-2-dodecyl-3-methylbutanedioic acid",6708631.0,300.230059504,4.718900000000003,74.6
-BRD-K67972467,CCOc1ccc2nc(C34CC5CC(CC(C5)C3)C4)ccc2c1,1.152129127,26225256,CCOc1ccc2nc(C34CC5CC(CC(C5)C3)C4)ccc2c1,XTGGFSOWOZAOSI-UHFFFAOYSA-N,2-(1-adamantyl)-6-ethoxyquinoline,2870000.0,307.19361442,5.1013000000000055,22.12
-BRD-K63369802,C[C@H](N)C(=O)N1CCc2ccccc2C1,1.06157023,26226154,C[C@H](N)C(=O)N1CCc2ccccc2C1,ZKRLEUVXFMIDSG-VIFPVBQESA-N,"(2s)-2-amino-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one",22690469.0,204.126263132,0.9185,46.330000000000005
-BRD-A07203962,CNC[C@@H](O)c1cccc(O)c1,1.040075981,26310619,CNC[C@@H](O)c1cccc(O)c1,SONNWYBIRXJNDC-SECBINFHSA-N,"phenylephrine, (s)-",71546.0,167.094628656,0.645,52.49
-BRD-K44612135,NCCc1ccc(C(=O)c2ccccc2)cc1,1.022443564,26383779,NCCc1ccc(C(=O)c2ccccc2)cc1,NZYXLOZUPDISMU-UHFFFAOYSA-N,(4-(2-aminoethyl)phenyl)(phenyl)methanone,14368635.0,225.1153641,2.4188,43.09
-BRD-K27568577,O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)NCc1ccncn1,1.017430984,26501354,O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)NCc1ccncn1,BCGWQPUFPRNZMW-JQHSSLGASA-N,"2-[(2s,5r,6r)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]-n-(pyrimidin-4-ylmethyl)acetamide",54643286.0,420.146740868,0.3699000000000004,130.51
-BRD-K29920226,O=C(C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccncc1,1.153236129,26617984,O=C(C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccncc1,VZOOIERTWAZELN-QYZOEREBSA-N,"2-[(2r,3s,6s)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2h-pyran-6-yl]-n-(2-pyridin-4-ylethyl)acetamide",60186034.0,418.22162006,-0.7366999999999957,113.02
-ISOLIQUIRITIGENIN,O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O,1.04621,26762233,O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O,DXDRHHKMWQZJHT-UHFFFAOYSA-N,gu17;isl;isoliquiritigen,425.0,256.073558864,2.699500000000001,77.76
-BRD-K24769101,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)N[C@H]1CCN(Cc2ccccc2)C1,1.099224379,26807893,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)N[C@H]1CCN(Cc2ccccc2)C1,FOUHJPDBUQOMDO-OXQAIGFBSA-N,"2-[(3r,6ar,8s,10ar)-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]-n-[(3s)-1-benzylpyrrolidin-3-yl]acetamide",54659253.0,561.230885092,1.9045,108.41
-BRD-K89376450,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCC4CC4)O[C@@H](CO)[C@@H]2O3)cc1,0.95725711,26839960,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCC4CC4)O[C@@H](CO)[C@@H]2O3)cc1,UYFCGOQSYKFWAJ-KRAAZVCLSA-N,"2-[(1s,3s,4as,9ar)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-3-yl]-n-(cyclopropylmethyl)acetamide",54646596.0,502.1773722999999,2.4067,123.19
-DERACOXIB,COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,1.041285,26885593,COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,WAZQAZKAZLXFMK-UHFFFAOYSA-N,deracoxib,3058754.0,397.070796968,3.272,87.21000000000001
-BRD-K68041793,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O,0.99284647,27157561,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)C(=O)c1ccncc1,VWUCQBGGJOIZNN-GOHWNWGWSA-N,"n-[[(4r,5r)-8-(3-cyanophenyl)-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-4-pyridinecarboxamide",54619344.0,534.19369106,3.161080000000001,123.82999999999998
-RIFAPENTINE,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,0.185255,27183699,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,WDZCUPBHRAEYDL-HJTBMZGUSA-N,"[(7s,11s,12r,13s,14r,15r,16r,17s,18s)-26-[(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",135749824.0,876.4520734880002,5.648220000000007,220.14999999999995
-BRD-K60876668,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](c1ccc(OCCO)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCN(c2ncccn2)CC1,1.092146769,27201859,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](c1ccc(OCCO)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCN(c2ncccn2)CC1,URZLPUDDUGQXTA-GWFSBVDASA-N,"2-methoxyethyl (3s,4r,6s,7s,8r,8ar)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate",6730008.0,974.421442056,6.081800000000007,184.40000000000003
-BRD-K62454966,C(=N\C12CN3CN(CN(C3)C1)C2)\c1cccnc1,0.963535899,27408930,C(=N\C12CN3CN(CN(C3)C1)C2)\c1cccnc1,XYTWOKPZUAAXDM-UHFFFAOYSA-N,"n-[(z)-3-pyridinylmethylene]-1,3,5-triazatricyclo[3.3.1.1~3,7~]decan-7-amine",3236812.0,243.148395544,0.0586000000000008,34.97
-BRD-K14139590,CCOCc1c[nH]c(=O)[nH]c1=O,0.930385747,27430947,CCOCc1c[nH]c(=O)[nH]c1=O,JYXYRLZNHMIQAN-UHFFFAOYSA-N,"5-(ethoxymethyl)-2,4(1h,3h)-pyrimidinedione",6620566.0,170.06914218,-0.4003,74.95
-BRD-A05598872,N[C@@H](Cn1ccnc1)c1ccccc1,1.036892883,27511184,N[C@@H](Cn1ccnc1)c1ccccc1,NYQHWEIQMDYXSR-NSHDSACASA-N,(1r)-2-imidazol-1-yl-1-phenylethanamine,714489.0,187.110947416,1.5831,43.84
-SULFADOXINE,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,1.03448,27885462,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,PJSFRIWCGOHTNF-UHFFFAOYSA-N,sulfadoxine,17134.0,310.073575928,0.8768,116.43
-BRD-K98173588,CCCNC(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)NCCCN3CCOCC3)CC[C@H]21,0.959375345,27887972,CCCNC(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)NCCCN3CCOCC3)CC[C@H]21,ZRBZCINSHPMATE-NMLBUPMWSA-N,"(3s,6ar,8r,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",53382785.0,456.294785,-0.0560999999999962,112.60000000000002
-BISABOLOL,CC(C)=CCC[C@](C)(O)C1CC=C(C)CC1,0.804365,27987651,CC(C)=CCC[C@](C)(O)C1CC=C(C)CC1,RGZSQWQPBWRIAQ-LOACHALJSA-N,(2s)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol,6097621.0,222.198365452,4.230200000000004,20.23
-DABIGATRAN ETEXILATE MESYLATE,CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.CS(=O)(=O)O,1.06732,28091840,CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.CS(=O)(=O)O,XETBXHPXHHOLOE-UHFFFAOYSA-N,rendix,10439877.0,723.3050324000001,5.106600000000005,208.39999999999995
-BRD-K06203116,O=C(C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccncc1,1.149279894,28220051,O=C(C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccncc1,OPJMBNVAUHUOES-SLFFLAALSA-N,"2-[(2s,3s,6r)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2h-pyran-6-yl]-n-(2-pyridin-4-ylethyl)acetamide",54640456.0,410.1954053120001,0.5688,113.44
-BRD-A82850781,O=C(O)[C@H]1CCCC[C@@H]1C(=O)N1CCOCC1,1.009139406,28475182,O=C(O)[C@H]1CCCC[C@@H]1C(=O)N1CCOCC1,LTXOMALEWAFTIQ-UWVGGRQHSA-N,"(1s,2s)-2-(morpholine-4-carbonyl)cyclohexane-1-carboxylic acid",750951.0,241.131408088,0.7362,66.84
-BRD-K85129386,CCN1C(=O)/C(=C/c2ccc[nH]2)C(=O)NC1=S,0.933522645,28712880,CCN1C(=O)/C(=C/c2ccc[nH]2)C(=O)NC1=S,MYACENXXIJVDCZ-UHFFFAOYSA-N,,,249.057197592,0.6613,65.2
-BRD-K86594381,COC(=O)[C@@H](NC(=O)Cn1cc(CCC(=O)NO)nn1)c1ccccc1,1.02926985,28763761,COC(=O)[C@@H](NC(=O)Cn1cc(CCC(=O)NO)nn1)c1ccccc1,GBGQKHHVUMOWJN-HNNXBMFYSA-N,,,361.138618708,-0.2533999999999989,135.44
-BRD-K29274467,CC(C)c1ccc(N2C=Nc3ccc(C(C)C)cc3C2)cc1,0.751355358,28788294,CC(C)c1ccc(N2C=Nc3ccc(C(C)C)cc3C2)cc1,HPYGVQVYBLTAJP-UHFFFAOYSA-N,"3,4-dihydro-6-(isopropyl)-3-(4-(isopropyl)phenyl)quinazoline",99600.0,292.193948768,5.613400000000005,15.6
-BRD-M03906762,O=C(O)[C@H]1C2C(=O)N(C3CC3)C[C@]23C=C[C@H]1O3,1.194341251,28828588,O=C(O)[C@H]1C2C(=O)N(C3CC3)C[C@]23C=C[C@H]1O3,SLJAGZPZSUTGAR-RIMKSPTPSA-N,,,235.084457896,0.0153999999999996,66.84
-FLUMETHASONE,C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,1.005515,29146721,C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,WXURHACBFYSXBI-DRBBXQFKSA-N,"pregna-1,4-diene-3,20-dione, 6,9-difluoro-11,17,21-trihydroxy-16-methyl-, (6alpha,11beta,16alpha)-",5702178.0,410.1904804359999,1.8437,94.83
-BRD-K82202893,N[C@H](CC(=O)O)C(=O)O,1.153975964,29264666,N[C@H](CC(=O)O)C(=O)O,CKLJMWTZIZZHCS-UWTATZPHSA-N,d-aspartic acid,83887.0,133.037507704,-1.127,100.62000000000002
-BRD-K93870198,C(=N/c1nc2ccccc2[nH]1)\N(c1ccccc1)c1ccccc1,1.168861265,29286096,C(=N/c1nc2ccccc2[nH]1)\N(c1ccccc1)c1ccccc1,VTIRWPNEHSYOJH-UHFFFAOYSA-N,"n'-(1h-benzimidazol-2-yl)-n,n-diphenylmethanimidamide",4007807.0,312.137496512,5.061000000000004,44.28
-BRD-K10330372,c1cc(-c2nnc(Cn3cncn3)[nH]2)ccn1,1.035881967,29452133,c1cc(-c2nnc(Cn3cncn3)[nH]2)ccn1,RBVLQEBVMNFNCU-UHFFFAOYSA-N,"4-[5-(1h-1,2,4-triazol-1-ylmethyl)-1h-1,2,4-triazol-3-yl]pyridine",2766531.0,227.091943288,0.5064999999999997,85.17
-BRD-K85525946,N#CCNC(=O)CN1C(=O)c2ccccc2C1=O,0.942347893,29466433,N#CCNC(=O)CN1C(=O)c2ccccc2C1=O,CSDPPPRBIRPQDW-UHFFFAOYSA-N,"n-(cyanomethyl)-2-(1,3-dioxoisoindol-2-yl)acetamide",3514869.0,243.064391148,-0.0776200000000004,90.27
-BRD-K43606107,Cc1cc(C)c(C)c(C(=O)O)c1C,0.87856924,29658478,Cc1cc(C)c(C)c(C(=O)O)c1C,STIDRZRESMTQBD-UHFFFAOYSA-N,"2,3,5,6-tetramethylbenzoic acid",17452.0,178.099379688,2.618480000000001,37.3
-PRONETALOL HYDROCHLORIDE,CC(C)NCC(O)c1ccc2ccccc2c1.Cl,1.003305,29716617,CC(C)NCC(O)c1ccc2ccccc2c1.Cl,QONLGXRPRAIDGI-UHFFFAOYSA-N,pronetalol hydrochloride,60975.0,265.12334194,3.2930000000000024,32.26
-GUAIFENESIN,COc1ccccc1OCC(O)CO,1.08835,29784583,COc1ccccc1OCC(O)CO,HSRJKNPTNIJEKV-UHFFFAOYSA-N,guaifenesin,3516.0,198.089208928,0.4272000000000001,58.92
-BRD-K12128009,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)cnc2O[C@H]1CN(C)S(=O)(=O)c1cccc(F)c1,1.148320365,29793762,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)cnc2O[C@H]1CN(C)S(=O)(=O)c1cccc(F)c1,QVNQHTMXBCFPJC-OSOCVKALSA-N,"3-[(2r,3s)-2-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-8-yl]-n,n-dimethylbenzamide",54627178.0,598.2261340599999,3.130300000000002,120.35
-PROPOFOL,CC(C)c1cccc(C(C)C)c1O,1.13485,29828597,CC(C)c1cccc(C(C)C)c1O,OLBCVFGFOZPWHH-UHFFFAOYSA-N,propofol,4943.0,178.135765196,3.6390000000000025,20.23
-BRD-K17206220,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)NCCCN1CCOCC1,0.870972624,29890454,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)NCCCN1CCOCC1,NSWUNGNCNKXHFP-SKWRMQMOSA-N,"2-[(3r,6ar,8s,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]-n-(3-morpholin-4-ylpropyl)acetamide",54658999.0,545.196249172,0.8666000000000014,117.64
-BRD-K11207029,O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1F,1.075041795,30097070,O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1F,VXTHGKJYEDSEDF-KRPQKCCHSA-N,"2-[(1s,3r,4as,9ar)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b][1]benzofuran-3-yl]-n-[(2-fluorophenyl)methyl]acetamide",54648494.0,544.147963992,3.4665000000000017,113.96
-CARBAMAZEPINE,NC(=O)N1c2ccccc2C=Cc2ccccc21,0.859115,30127623,NC(=O)N1c2ccccc2C=Cc2ccccc21,FFGPTBGBLSHEPO-UHFFFAOYSA-N,carbamazepine,2554.0,236.094963004,3.3872000000000018,46.330000000000005
-BRD-A74046878,N[C@@H](c1ccccc1)c1cc2ccccc2cn1,0.776103185,30178696,N[C@@H](c1ccccc1)c1cc2ccccc2cn1,AMSZZLOUYWAVNF-INIZCTEOSA-N,(s)-isoquinolin-3-yl(phenyl)methanamine,51427790.0,234.115698448,3.282900000000001,38.91
-BRD-K48505190,CC(C)c1ccc(C(C)(C)CO)cc1,1.122204437,30433871,CC(C)c1ccc(C(C)(C)CO)cc1,VTASMXXAEGVHRD-UHFFFAOYSA-N,2-(4-isopropylphenyl)-2-methylpropan-1-ol,1268915.0,192.15141526,3.079900000000002,20.23
-BRD-K24351790,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,0.903390326,30474634,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,TWHFELXNCFYGHT-CZBREUMFSA-N,"4-fluoro-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-methylbenzenesulfonamide",54626445.0,604.15133512,3.453900000000002,104.22
-BRD-A35190991,N[C@@H](c1ccncc1)c1ccc(OCc2ccccc2)cc1,0.972180336,30476693,N[C@@H](c1ccncc1)c1ccc(OCc2ccccc2)cc1,KQHSVUCAUIYKQD-LJQANCHMSA-N,(r)-(4-phenylmethoxyphenyl)-pyridin-4-ylmethanamine,51491313.0,290.141913196,3.708700000000003,48.14
-ALTRENOGEST,C=CC[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=C[C@@]21C,0.902395,30481200,C=CC[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=C[C@@]21C,VWAUPFMBXBWEQY-JSRAGOMMSA-N,allyltrenbolone;ru2267,45006157.0,310.193280072,4.275600000000004,37.3
-BRD-K73911666,CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCCCCCN)[C@H](c3ccc(O)cc3)N2C1=O,1.047190935,30828451,CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCCCCCN)[C@H](c3ccc(O)cc3)N2C1=O,VLICQNFFSNMHIW-CMOCDZPBSA-N,"(3s,6r,7s,8as)-3-(4-acetamidobutyl)-n-(5-aminopentyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide",23975566.0,487.279469284,0.7004000000000028,153.86
-TYLOXAPOL,CCCCCCCCc1cc(C)c(OC)c(CC)c1.CCCCCCCCc1ccc(OC)c(C)c1.CCCCCCCCc1ccc(OC)c(C)c1.CCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,1.10275,30905341,CCCCCCCCc1cc(C)c(OC)c(CC)c1.CCCCCCCCc1ccc(OC)c(C)c1.CCCCCCCCc1ccc(OC)c(C)c1.CCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,XMVBCRTZOPFCFL-UHFFFAOYSA-N,pharmakon1600-01506053,45114175.0,1172.9041940280003,15.43025999999997,130.99000000000004
-BRD-K89847204,C[C@@H]1CNS(=O)(=O)CO1,1.054418141,31354946,C[C@@H]1CNS(=O)(=O)CO1,RTWGYFMOJQIMHI-SCSAIBSYSA-N,"(r)-6-methyl-1,3,4-oxathiazinane 3,3-dioxide",169449032.0,151.030314148,-0.718,55.400000000000006
-BRD-A57900429,CN1CCc2cc3c(cc2[C@@H]1O)OCO3,1.137844667,31479298,CN1CCc2cc3c(cc2[C@@H]1O)OCO3,YOJQZPVUNUQTDF-NSHDSACASA-N,"(r,s)-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-ol",716528.0,207.089543276,0.8941000000000001,41.93000000000001
-BRD-K86611807,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)ccc21,0.948643828,31527727,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,,,749.199325278,5.230500000000005,126.43
-CYCLOBENZAPRINE HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.Cl,0.82192,31610000,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.Cl,VXEAYBOGHINOKW-UHFFFAOYSA-N,cyclobenzaprine hydrochloride,22576.0,311.144077384,4.9756000000000045,3.24
-BRD-K66317408,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4cccc(N5C(=O)COc6ccccc65)c4)c4ccccc43)[C@H]2C)cc1,1.279234196,32089879,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4cccc(N5C(=O)COc6ccccc65)c4)c4ccccc43)[C@H]2C)cc1,VJJMBMYUVYFIHN-SUXMQFDBSA-N,"(3r,3'r,4's,5'r)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one",23748662.0,648.26556353,5.897500000000005,88.54
-AVOCATIN B,C#CCCCCCCCCCCCC(O)CC(O)CO.C=CCCCCCCCCCCCC(O)CC(O)CO,1.11455,32293718,C#CCCCCCCCCCCCC(O)CC(O)CO.C=CCCCCCCCCCCCC(O)CC(O)CO,MKQLKSXQNMNNHU-UHFFFAOYSA-N,avocatin b,6710748.0,570.4859398319999,6.582600000000009,121.38
-CHENODIOL,C[C@H](CCC(=O)O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O,1.020235,32408669,C[C@H](CCC(=O)O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O,RUDATBOHQWOJDD-GXLBFMQUSA-N,pharmakon1600-01500837,5702181.0,392.29265976,4.477900000000006,77.76
-BRD-K67176152,Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO,1.051708435,32661360,Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO,QKJIXQBKLPFZFO-OWCLPIDISA-N,"1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2s,3s,6s)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2h-pyran-3-yl]urea",54643779.0,407.216869028,0.2615400000000015,120.17
-COLISTIN SULFATE,CCC(C)C1NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)CCCCC(C)C)C(C)O)CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(C(C)CC)NC1=O.O=S(=O)(O)O.O=S(=O)(O)O,0.13386,32780990,CCC(C)C1NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)CCCCC(C)C)C(C)O)CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(C(C)CC)NC1=O.O=S(=O)(O)O.O=S(=O)(O)O,GQOWKFKFLXZQFI-UHFFFAOYSA-N,"n-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-12,15-di(butan-2-yl)-3-(1-hydroxyethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide;sulfuric acid",45114149.0,1350.684686283999,-7.137099999999984,639.86
-BRD-K16573415,O=C(C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCc1cccc(F)c1,1.087650971,32837876,O=C(C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCc1cccc(F)c1,YBKWUZNDQMZJNP-OTWHNJEPSA-N,"n-[(3-fluorophenyl)methyl]-2-[(2r,3r,6r)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2h-pyran-6-yl]acetamide",54641091.0,421.201299216,-0.0350999999999979,100.13
-BRD-K18365952,C(=N/c1cc(-c2ccccc2)nn1-c1ccccc1)\c1ccccc1,1.069890777,32840969,C(=N/c1cc(-c2ccccc2)nn1-c1ccccc1)\c1ccccc1,GSKGVYBLHSNQOJ-UHFFFAOYSA-N,"1h-pyrazol-5-amine, 1,3-diphenyl-n-(phenylmethylene)-",680541.0,323.14224754400004,5.289900000000003,30.18
-BRD-A41590679,CSC[C@H]1O[C@H](n2ccc3c(N)ncnc32)[C@@H](O)[C@H]1O,1.06653317,32873849,CSC[C@H]1O[C@H](n2ccc3c(N)ncnc32)[C@@H](O)[C@H]1O,WBPLMFVTQMIPLW-ARHDFHRDSA-N,,,296.09431137199994,-0.0042999999999999,106.42000000000002
-BRD-K38567292,C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)c1cccc(C(=O)NO)c1,0.868599182,33005830,C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)c1cccc(C(=O)NO)c1,GSQNRWDIFCBUCE-BVALORAHSA-N,,,341.122299948,-2.015299999999999,171.70999999999998
-FLUPIRTINE MALEATE,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.O=C(O)/C=C\C(=O)O,1.12264,33073569,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.O=C(O)/C=C\C(=O)O,DPYIXBFZUMCMJM-UHFFFAOYSA-N,ethyl 2-amino-6-(4-fluorobenzylamino)pyridin-3-ylcarbamate maleate,53275.0,420.144512612,2.6952,163.87
-SULPIRIDE (S [-]),CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,0.912445,33225538,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,BGRJTUBHPOOWDU-UHFFFAOYSA-N,sulpiride,5355.0,341.140927216,0.5567000000000012,101.73
-BRD-K60343011,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)C1CCC1,0.918291081,33297759,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)C1CCC1,SWUCWXMCDNCWDY-DYLHXGEVSA-N,"4-[(4s,5r)-5-[[[cyclobutyl(oxo)methyl]-methylamino]methyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-8-yl]-n,n-dimethylbenzamide",54618721.0,557.255956968,3.0825000000000014,107.46
-2-THIOURACIL,Oc1ccnc(S)n1,0.99425,33306764,Oc1ccnc(S)n1,ZEMGGZBWXRYJHK-UHFFFAOYSA-N,thiouracil,1269845.0,128.004433748,0.4708999999999999,46.010000000000005
-BRD-K25103635,COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@@H](C)[C@@H](OC)CN(C)C3=O)c1,1.004488798,33328047,COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@@H](C)[C@@H](OC)CN(C)C3=O)c1,CTXMNAKEZUVJQX-QLVXXPONSA-N,"3-methoxy-n-[(5r,6r,9r)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide",54633075.0,610.246120556,3.466300000000002,127.37
-BRD-K51512723,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)Cc1cncnc1,0.63285796,33564890,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)Cc1cncnc1,GVDJVSBPXRZCOM-YPCDYVTLSA-N,"(2r)-2-[(4r,5r)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol",54618456.0,512.245726632,2.9189000000000016,95.86
-BRD-A00251413,Cc1cn([C@H]2C[C@@H](NC(=O)C(C)(C)C)[C@@H](CO)O2)c(=O)[nH]c1=O,1.114731679,33655666,Cc1cn([C@H]2C[C@@H](NC(=O)C(C)(C)C)[C@@H](CO)O2)c(=O)[nH]c1=O,GDHCKUXHCVYYIZ-GMTAPVOTSA-N,,,325.163770836,-0.3442799999999992,113.42
-BRD-K55937617,N#CCC(=O)NCc1ccccn1,0.911048685,33724990,N#CCC(=O)NCc1ccccn1,FAJRBOZBEUZSRG-UHFFFAOYSA-N,2-cyano-n-(pyridin-2-ylmethyl)acetamide,2799775.0,175.074561908,0.61148,65.78
-TETROQUINONE,O=C1C(O)=C(O)C(=O)C(O)=C1O,1.16095,33778997,O=C1C(O)=C(O)C(=O)C(O)=C1O,DGQOCLATAPFASR-UHFFFAOYSA-N,tetroquinone,5424.0,172.00078784800002,-0.2065999999999999,115.06
-ANTAZOLINE,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,1.1639,33944437,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,REYFJDPCWQRWAA-UHFFFAOYSA-N,antazoline,2200.0,265.157897608,2.6949000000000014,27.63
-BRD-K23230922,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O,1.111725075,34027100,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](OC[C@H]3O[C@@H](Oc4c(-c5ccc(O)cc5)oc5cc(O)cc(O)c5c4=O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,UYVBMGULWGRDQT-KABOUGNXSA-N,83170-31-4,23815364.0,740.21637906,-2.5408999999999984,308.12
-BRD-K75682295,O=C(CCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)NO,1.015450276,34288062,O=C(CCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)NO,VIASMJQLRAZLIX-BWWFWGKFSA-N,,,365.143429316,-2.927499999999998,209.01
-BRD-K97921497,O=C(N[C@@H]1CC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)COC1=O)OCC1c2ccccc2-c2ccccc21,1.094128502,34684646,O=C(N[C@@H]1CC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)COC1=O)OCC1c2ccccc2-c2ccccc21,PEMOETYPSSOCKA-DPGJCAGUSA-N,,,715.32575078,5.541800000000005,134.27
-BRD-K74749958,O=C(CCCCC(=O)N/N=C/[C@@H](O)[C@H](O)[C@H](O)CO)NO,0.91184125,34911985,O=C(CCCCC(=O)N/N=C/[C@@H](O)[C@H](O)[C@H](O)CO)NO,UDRHVBMBQDFHPN-XLDPMVHQSA-N,,,307.13795001200003,-2.770799999999999,171.71
-BRD-K12718908,O=C(CN1CCOCC1)N[C@@H]1CC[C@@H](CCNC(=O)C2CCC2)O[C@H]1CO,0.979388722,34976145,O=C(CN1CCOCC1)N[C@@H]1CC[C@@H](CCNC(=O)C2CCC2)O[C@H]1CO,CARWJPWJJJMDHW-BBWFWOEESA-N,"n-[2-[(2s,5r,6r)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]ethyl]cyclobutanecarboxamide",54638875.0,383.242021156,-0.3502999999999962,100.13
-BRD-K39312185,Cc1ccc(-c2ccc(OC(=O)c3ccccc3F)cc2)cc1,1.105514011,35436973,Cc1ccc(-c2ccc(OC(=O)c3ccccc3F)cc2)cc1,QSGNPNDKENPXSL-UHFFFAOYSA-N,4'-methylbiphenyl-4-yl 2-fluorobenzoate,692818.0,306.10560794,5.020320000000003,26.3
-BRD-K12294813,NCC[C@H]1CC[C@H](NC(=O)C2CCCCC2)[C@H](CO)O1,0.857488707,35479771,NCC[C@H]1CC[C@H](NC(=O)C2CCCCC2)[C@H](CO)O1,LUJHAHFAVUKRFR-RDBSUJKOSA-N,"n-[(2r,3s,6r)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclohexanecarboxamide",54645123.0,284.209992756,0.9401999999999996,84.58
-PROSCILLARIDIN A,C[C@@H]1O[C@@H](O[C@@H]2C=C3CCC4C(CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)C(O)C(O)[C@H]1O,0.964965,35491417,C[C@@H]1O[C@@H](O[C@@H]2C=C3CCC4C(CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)C(O)C(O)[C@H]1O,MYEJFUXQJGHEQK-BACGYGAMSA-N,"5-[(3s,10r,13r,14s,17r)-14-hydroxy-10,13-dimethyl-3-[(2r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one",124079498.0,530.2879683039998,3.013800000000002,129.59
-BRD-K32434600,CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C,1.021355452,35560384,CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C,GAPZQUHMQDIXFX-XFAGBWLFSA-N,"n-[(4s,7s,8r)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide",54632626.0,501.283885968,2.7943000000000007,97.41
-BRD-K20183413,CC(C)c1c(C(=O)c2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,0.848567645,35640369,CC(C)c1c(C(=O)c2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,RHYZIJMRTYNJHW-KAYWLYCHSA-N,"2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, (r*,r*)-1h-pyrrole-1-heptanoic acid",6518176.0,543.2421014079999,6.29230000000001,99.76
-BRD-K97722965,CO[C@@H](CN(C)C(=O)c1ccc2c(c1)OCO2)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(F)cc1,0.754506256,35862814,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-MFEFFIJZSA-N,"n-[(2r,3s)-4-[(4-fluorophenyl)sulfonyl-[(2r)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-n-methyl-1,3-benzodioxole-5-carboxamide",54649099.0,510.183600552,2.3492,105.61
-ALBUTEROL,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,0.97101,35916771,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,NDAUXUAQIAJITI-UHFFFAOYSA-N,albuterol,2083.0,239.152143532,1.3059999999999998,72.72
-BRD-K95563151,O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccccc2)[C@H](CO)O1,1.052876398,36005680,O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccccc2)[C@H](CO)O1,XHSOCIDTCYSAHN-FHWLQOOXSA-N,"n-[2-[(2s,5s,6r)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide",54642144.0,420.237270124,0.5551000000000033,112.16
-BRD-A47167704,COC(=O)[C@@H](N)Cc1ccccc1,1.101334376,36018191,COC(=O)[C@@H](N)Cc1ccccc1,VSDUZFOSJDMAFZ-VIFPVBQESA-N,methyl l-phenylalaninate,736234.0,179.094628656,0.7293999999999993,52.32
-ANTHRALIN,O=C1c2c(O)cccc2Cc2cccc(O)c21,0.87736,36229602,O=C1c2c(O)cccc2Cc2cccc(O)c21,NUZWLKWWNNJHPT-UHFFFAOYSA-N,anthralin,2202.0,226.06299418,2.233000000000001,57.53
-BRD-K64858693,CN1C(=O)COc2cc(N)ccc21,0.984022479,36230638,CN1C(=O)COc2cc(N)ccc21,JVYJTIARQJQCKK-UHFFFAOYSA-N,"7-amino-4-methyl-3,4-dihydro-2h-1,4-benzoxazin-3-one",2764460.0,178.07422756,0.6239999999999998,55.56
-BRD-K88776446,COc1cccc(NC(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccccc4F)CC[C@H]32)c1,0.928616458,36289417,COc1cccc(NC(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccccc4F)CC[C@H]32)c1,XBRBVMDUTPVCPX-LPHRJVMESA-N,"(3r,6ar,8r,10ar)-8-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-3-hydroxy-n-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54658954.0,501.227513964,2.6820000000000004,109.36
-BRD-K76424103,C[C@]1(C(=O)NCc2ccccc2)c2ccccc2C(=O)N(Cc2ccccc2)[C@H]1c1ccc(COC(=O)NCCCCCC(=O)NO)cc1,0.807238575,36425467,C[C@]1(C(=O)NCc2ccccc2)c2ccccc2C(=O)N(Cc2ccccc2)[C@H]1c1ccc(COC(=O)NCCCCCC(=O)NO)cc1,UFKKLTFEBQIRMP-HMIRPBQQSA-N,,,662.3104350640001,5.950000000000005,137.07
-BRD-K34404303,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.954692353,36442680,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,RBDBZFAIXKNWMK-TWFHAPMSSA-N,"2-(dimethylamino)-n-[[(4s,5s)-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]-n-methylacetamide",54621655.0,481.22465684,0.2075000000000016,110.62
-BRD-K04605615,COc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1,1.002394005,36502295,COc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1,ICWHYEIFENWFHJ-JRFVFWCSSA-N,"n-[(2r,3r,6r)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methoxybenzenesulfonamide",54642121.0,503.209006776,1.6208999999999998,108.41
-BRD-K61343523,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#Cc4ccc(OC)cc4)ccc31)[C@H](C(=O)NC[C@H](O)c1ccccc1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1,0.850313774,36677836,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#Cc4ccc(OC)cc4)ccc31)[C@H](C(=O)NC[C@H](O)c1ccccc1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1,ONGYWDMJMKQQBA-FTTJATDPSA-N,"2-methoxyethyl (3r,4s,6r,7r,8s,8as)-6-(4-hydroxyphenyl)-8-[[(2r)-2-hydroxy-2-phenylethyl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate",6731991.0,897.326144704,7.098900000000009,164.17000000000002
-BRD-K45796009,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,0.861025404,36714122,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-CUVVAGTFSA-N,"n-[(4s,7s,8s)-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",54636823.0,573.242118472,3.366200000000001,106.0
-BRD-K93985557,COCC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,0.950570825,36784492,COCC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,FFPPBJVKANLTPZ-KHCICDEESA-N,"4-fluoro-n-[[(4r,5s)-2-[(2r)-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-methylbenzenesulfonamide",54626003.0,554.155671552,1.9129,113.45
-BRD-A69612786,C[C@H]1C=C(CCCO)C/C(=N/P(=O)(Oc2ccccc2)Oc2ccccc2)N1Cc1cccc(OC(F)(F)F)c1,1.057673801,36861284,C[C@H]1C=C(CCCO)C/C(=N/P(=O)(Oc2ccccc2)Oc2ccccc2)N1Cc1cccc(OC(F)(F)F)c1,WSDJYMRDAJKTGC-QFIPXVFZSA-N,,,574.18444335,7.542900000000007,80.59
-LUPININE,OC[C@@H]1CCCN2CCCC[C@H]12,0.987405,37029870,OC[C@@H]1CCCN2CCCC[C@H]12,HDVAWXXJVMJBAR-VHSXEESVSA-N,lupinine,91461.0,169.146664228,1.2432,23.47
-beta-CAROTENE [2mM],CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1,0.975775,37144671,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1,OENHQHLEOONYIE-UHFFFAOYSA-N,b-carotene,573.0,536.438201792,12.605799999999975,0.0
-BRD-K70928721,COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2C)O1,0.840817319,37350509,COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2C)O1,CHDWOLRJOKXHRR-AKHDSKFASA-N,"2-[(3r,6as,8r,10as)-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]-n-(2-methoxyethyl)acetamide",54659388.0,456.1930223639999,0.4457200000000012,114.4
-BRD-K03522394,C=CCSc1n[nH]c(=O)[nH]c1=O,0.940151129,37377255,C=CCSc1n[nH]c(=O)[nH]c1=O,GQRGHKDRHYUZMY-UHFFFAOYSA-N,5-allylmercapto-6-azauracil,267910.0,185.025897464,-0.2636999999999999,78.61
-BRD-K80682511,NC(=S)Nc1nc2ccccc2[nH]c1=O,0.898746418,37598750,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-A49779380,COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@]2(O)[C@]1(C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1,1.015891669,37668445,COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@]2(O)[C@]1(C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1,AOUYWWJPLUTFAB-ZSQKBIMKSA-N,,,586.2414120359999,3.3964000000000008,147.8
-BRD-K93983903,Cc1ccc(Nc2nc(-c3ccc(C)cc3)c(C)s2)cc1,0.998999874,37701149,Cc1ccc(Nc2nc(-c3ccc(C)cc3)c(C)s2)cc1,LVPRSVKWTVJMGG-UHFFFAOYSA-N,"5-methyl-n,4-bis(4-methylphenyl)-1,3-thiazol-2-amine",740984.0,294.119069576,5.478960000000003,24.92
-BRD-K01197265,Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)O3)cc1,1.141286359,37708926,Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)O3)cc1,AYJZFOXVHHOHQX-IPVFLDMMSA-N,"n-[[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-2-pyridin-3-ylacetamide",54627792.0,502.258005568,3.3732200000000025,95.86
-BRD-K81587840,CC(=O)N/C=C1\C(=O)N(C)C(=O)C(C#N)=C1C,1.052759129,37784540,CC(=O)N/C=C1\C(=O)N(C)C(=O)C(C#N)=C1C,XYZRGYBLHRIRTC-UHFFFAOYSA-N,,,233.080041212,-0.1549199999999997,90.27
-BRD-A76211505,CC(C)N1C[C@@H](CO)CC1=O,1.022853192,37797213,CC(C)N1C[C@@H](CO)CC1=O,HJRSONVKDMDDFC-ZETCQYMHSA-N,(4s)-4-(hydroxymethyl)-1-propan-2-ylpyrrolidin-2-one,42259339.0,157.11027872,0.2355999999999998,40.54
-BRD-K23956091,O=c1cn[nH]c(Nc2ccccc2)n1,0.909688945,37867203,O=c1cn[nH]c(Nc2ccccc2)n1,XJANMFIZMSJZEJ-UHFFFAOYSA-N,"3-anilino-1,2,4-triazin-5(4h)-one",135439726.0,188.069810876,0.9084999999999996,70.67
-BRD-K35212388,NCc1ccc(-c2ccccc2O)cc1,0.921574071,37994988,NCc1ccc(-c2ccccc2O)cc1,RVZLNAFRTQWDFX-UHFFFAOYSA-N,2-[4-(aminomethyl)phenyl]phenol,67453612.0,199.099714036,2.5179,46.25
-BRD-K22556008,COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1,1.053646053,38088910,COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1,VRGVSGBQMQXRTJ-XLSPSMHOSA-N,"(3s,6ar,8r,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",54658283.0,465.211114952,0.7092000000000013,127.82
-BRD-K56174451,CCS(=O)(=O)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1,0.84568758,38100260,CCS(=O)(=O)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1,AAWTXHFHTWZHGZ-NUEKZKHPSA-N,"n-[(2s,3r,6s)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzenesulfonamide",54642098.0,424.11380674,0.3418999999999999,121.8
-DIPERODON HYDROCHLORIDE,Cl.O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1,0.74892,38316672,Cl.O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1,OWULVAZDMWJBLB-UHFFFAOYSA-N,diperodon hydrochloride,10830.0,433.176834056,4.760100000000003,79.9
-OLANZAPINE,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,0.958075,38598995,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,KVWDHTXUZHCGIO-UHFFFAOYSA-N,olanzapine,135398745.0,312.14086764,3.4392200000000037,30.870000000000005
-BRD-K08760804,Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1,0.91109814,38864507,Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1,KFDLRFOLOVMTJG-BPUDTRNYSA-N,"n-[(2s,4ar,12as)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide",54654498.0,525.2587338399999,2.50302,124.02
-ORNITHINE aKETOGLUTARATE,NCCCC(N)C(=O)O.NCCCC(N)C(=O)O.O=C(O)CCC(=O)C(=O)O,1.1071,38871832,NCCCC(N)C(=O)O.NCCCC(N)C(=O)O.O=C(O)CCC(=O)C(=O)O,MXZWEWUFDLGQKZ-UHFFFAOYSA-N,"2,5-diaminopentanoic acid;2-oxopentanedioic acid",73440809.0,410.2012785399999,-2.220699999999993,270.35
-BRD-K45060948,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4=CCCCC4)ccc31)[C@H](C(=O)NC[C@H](O)c1ccccc1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1,1.029218121,38978653,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4=CCCCC4)ccc31)[C@H](C(=O)NC[C@H](O)c1ccccc1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1,NHQNLBZXEOSBQS-VGZOUKRUSA-N,"2-methoxyethyl (3r,4s,6r,7r,8s,8as)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-8-[[(2r)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate",6732227.0,871.346880148,7.54240000000001,154.94
-DEFERASIROX ,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,1.15415,38993215,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,BOFQWVMAQOTZIW-UHFFFAOYSA-N,deferasirox,214348.0,373.10625596,3.710700000000001,108.47
-BRD-K83432102,CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCCCC[N+](C)(C)C)[C@H](c3cccc(OCCO)c3)N2C1=O,1.101344926,39049776,CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCCCC[N+](C)(C)C)[C@H](c3cccc(OCCO)c3)N2C1=O,NLCMMLBGJYWVLY-ZJZGAYNASA-O,"4-[[(3s,6r,7s,8as)-6-[3-(2-hydroxyethoxy)phenyl]-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]butyl-trimethylazanium",23806676.0,503.32279689609,1.463000000000002,107.97
-SYNEPHRINE TARTRATE,CNCC(O)c1ccc(O)cc1.CNCC(O)c1ccc(O)cc1.O=C(O)C(O)C(O)C(=O)O,1.077085,39157383,CNCC(O)c1ccc(O)cc1.CNCC(O)c1ccc(O)cc1.O=C(O)C(O)C(O)C(=O)O,KZZBAIXGUQOHKI-UHFFFAOYSA-N,cid 44135848,44135848.0,484.20569522399984,-0.8325999999999993,220.04
-BRD-K34519525,CN(C)CC(=O)N[C@H]1C=C[C@@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO,0.86184053,39208127,CN(C)CC(=O)N[C@H]1C=C[C@@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO,HAYHGVRNUREYAI-ULQDDVLXSA-N,"2-[(2r,3s,6r)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-6-yl]-n-[2-(1-piperidinyl)ethyl]acetamide",54639989.0,382.25800556799993,-0.6590999999999969,94.14
-BRD-K76168769,O=C(NCC(=O)N1CCOCC1)c1ccccc1,1.169168045,39461586,O=C(NCC(=O)N1CCOCC1)c1ccccc1,PHCGCTGNDFEIKX-UHFFFAOYSA-N,n-(2-morpholin-4-yl-2-oxo-ethyl)-benzamide,570439.0,248.116092372,0.2752000000000001,58.64
-BRD-K22194940,Cn1nnnc1SCC(=O)NC(C)(C)C,0.955143574,39478579,Cn1nnnc1SCC(=O)NC(C)(C)C,OPQGBSFHUFPWHW-UHFFFAOYSA-N,n-tert-butyl-2-(1-methyl-1h-tetrazol-5-ylsulfanyl)-acetamide,645646.0,229.0997311,0.2168999999999994,72.7
-BRD-K60527260,C=CCN1C(=O)[C@]2(O[C@H](CCn3cc(CCO)nn3)[C@@H]([Si](C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(N3CCC3=O)ccc21,0.736363189,39625595,C=CCN1C(=O)[C@]2(O[C@H](CCn3cc(CCO)nn3)[C@@H]([Si](C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(N3CCC3=O)ccc21,QXPRXQROJXFJIQ-ZVTQMECVSA-N,"(3r,3'r,4's,5'r)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one",24869072.0,615.287695942,3.397100000000002,110.02
-DEHYDROCHOLATE SODIUM,C[C@H](CCC(=O)[O-])[C@H]1CCC2C3C(=O)CC4CC(=O)CC[C@]4(C)C3CC(=O)[C@@]21C.[Na+],1.1245,39651250,C[C@H](CCC(=O)[O-])[C@H]1CCC2C3C(=O)CC4CC(=O)CC[C@]4(C)C3CC(=O)[C@@]21C.[Na+],FKJIJBSJQSMPTI-FHVQCLKSSA-M,dehydrocholatesodium,23682217.0,424.222568436,-0.2573999999999958,91.34
-BRD-K99023700,CCC(=O)Nc1nn2c(C)nnc2s1,0.923631565,39680558,CCC(=O)Nc1nn2c(C)nnc2s1,BWKLNKZFETYTPC-UHFFFAOYSA-N,"n-{3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}propanamide",6625529.0,211.052780908,0.8427199999999997,72.18
-BRD-K59076939,NCC[C@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1,0.997563582,39825410,NCC[C@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1,QPFUQHRKAPXHIZ-OUAUKWLOSA-N,"n-[(2s,3s,6r)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide",60186045.0,242.163042564,-0.2300999999999994,84.58
-BRD-K20717623,CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@H]1C,1.109776043,39825930,CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@H]1C,YFTKZPWGCAXANX-IEGUWTFLSA-N,"2,2,2-trifluoro-n-[(4s,7r,8s)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide",54636540.0,558.2123758160001,3.3918000000000026,101.07
-TRIAMCINOLONE,C[C@]12C[C@H](O)[C@@]3(F)C(CCC4=CC(=O)C=C[C@@]43C)C1C[C@@H](O)[C@]2(O)C(=O)CO,0.974985,39845172,C[C@]12C=CC(=O)C=C1CCC1C3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,GFNANZIMVAIWHM-MGVPRKGPSA-N,gfnanzimvaiwhm-mgvprkgpsa-,5702125.0,394.1791668039999,0.6204999999999998,115.06000000000002
-BRD-K50994190,COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)COC)[C@H](C)CN([C@H](C)CO)S2(=O)=O,0.991293494,39856353,COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)COC)[C@H](C)CN([C@H](C)CO)S2(=O)=O,HTWKYBZTZQPUAC-MBOZVWFJSA-N,"n-[[(4r,5s)-2-[(2r)-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]-2-methoxy-n-methylacetamide",54629823.0,468.193022364,0.5579000000000016,105.61
-BRD-K60915104,CCCNC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)N3CCN(C)CC3)CC[C@H]21,1.104006985,39911819,CCCNC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)N3CCN(C)CC3)CC[C@H]21,GYUSAEBSRFDDBM-XDNAFOTISA-N,"(3r,6ar,8s,10ar)-3-hydroxy-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-n-propyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54658579.0,412.268570252,-0.1205999999999969,94.58
-PARTHENOLIDE,C=C1C(=O)O[C@@H]2C3O[C@]3(C)CC/C=C(\C)CC[C@@H]12,0.873455,39960480,C=C1C(=O)O[C@@H]2C3O[C@]3(C)CC/C=C(\C)CC[C@@H]12,KTEXNACQROZXEV-OCLBVPJSSA-N,"(1s,4r,11s)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one",6708471.0,248.1412445,2.7620000000000013,38.83
-BRD-A77293514,Cc1ccc(NC(=O)C[C@H]2NCCNC2=O)cc1,1.151721208,39992623,Cc1ccc(NC(=O)C[C@H]2NCCNC2=O)cc1,ZSGWYFPHRLVZOE-LLVKDONJSA-N,n-(4-methylphenyl)-2-[(2r)-3-oxopiperazin-2-yl]acetamide,941045.0,247.132076784,0.4116199999999999,70.23
-BRD-A27236948,Cc1c(O[C@@H]2O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)C[C@H](O)[C@H]2O)occc1=O,1.016437465,40127712,Cc1c(O[C@@H]2O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)C[C@H](O)[C@H]2O)occc1=O,VLEDVGKQGKWYMC-NVZUCMIPSA-N,,,416.1318615879999,-0.6771799999999992,172.95999999999998
-PURPUROGALLIN,O=c1c(O)cccc2cc(O)c(O)c(O)c12,1.0083,40282268,O=c1c(O)cccc2cc(O)c(O)c(O)c12,WDGFFVCWBZVLCE-UHFFFAOYSA-N,cid 5281571,5281571.0,220.037173356,1.0223999999999998,97.99
-TELITHROMYCIN,CCC1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C,0.14551,40409505,CCC1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C,LJVAJPDWBABPEJ-FXVGUYRBSA-N,"(1s,5r,7r,8r,9r,11r,13s,14s)-8-[(3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone",126480043.0,811.4731432799999,4.929200000000005,171.85
-BRD-K74171130,CCCNC(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@H]21,0.98872095,40749290,CCCNC(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@H]21,BYWKWVYDDLKMSL-VQHPVUNQSA-N,"(3r,6ar,8r,10ar)-3-hydroxy-8-(2-morpholin-4-yl-2-oxoethyl)-n-propyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54659489.0,399.236935776,-0.0357999999999982,100.57000000000002
-MOLINDONE HYDROCHLORIDE,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2.Cl,0.93494,40819395,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2.Cl,GQWNECFJGBQMBO-UHFFFAOYSA-N,"3-ethyl-2-methyl-5-(morpholin-4-ium-4-ylmethyl)-1,5,6,7-tetrahydroindol-4-one;chloride",27421.0,312.16045572,2.3846200000000013,45.33
-BRD-A67909679,CN(C[C@@H](O)CN)S(=O)(=O)c1ccccc1,0.993883861,40840147,CN(C[C@@H](O)CN)S(=O)(=O)c1ccccc1,CLYIIXZTFUPDBP-VIFPVBQESA-N,n-[(2s)-3-amino-2-hydroxypropyl]-n-methylbenzenesulfonamide,28279737.0,244.088163372,-0.3732999999999991,83.63
-HALOTHANE,FC(F)(F)C(Cl)Br,0.95603,40911653,FC(F)(F)C(Cl)Br,BCQZXOMGPXTTIC-UHFFFAOYSA-N,halothane,3562.0,195.890224472,2.5085,0.0
-BRD-K54959916,COc1cccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(C4=CCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1,1.028460577,40925177,COc1cccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(C4=CCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1,UASLWQYOELVMOC-CUVVAGTFSA-N,"n-[[(4s,5s)-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]-3-methoxy-n-methylbenzenesulfonamide",54630718.0,564.196393492,3.3518000000000026,113.45
-BRD-K33761091,CN(C)Cc1cn(CC[C@@H]2CC[C@@H](NC(=O)Cc3cccnc3)[C@@H](CO)O2)nn1,1.160710934,40929487,CN(C)Cc1cn(CC[C@@H]2CC[C@@H](NC(=O)Cc3cccnc3)[C@@H](CO)O2)nn1,NKPFHNDONDWVBL-IPMKNSEASA-N,"n-[(2s,3r,6s)-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(3-pyridinyl)acetamide",54638802.0,402.23793882,0.3922000000000004,105.4
-BRD-K53752646,O=C(C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NC1CCCCC1,0.985516607,40998977,O=C(C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NC1CCCCC1,DQIDKWUHVOLFRC-SQNIBIBYSA-N,"n-cyclohexyl-2-[(2r,3s,6s)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2h-pyran-6-yl]acetamide",54640378.0,395.242021156,-0.0416999999999976,100.13
-BRD-K11873306,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)C(=O)CN1CCOCC1,0.892110284,41045121,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)C(=O)CN1CCOCC1,BANHLTBDTXCVOB-WCYRKSIYSA-N,"n-[[(4s,5r)-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",139032354.0,557.255956968,2.416200000000001,99.62
-BRD-K56298028,CC(C)NC(=O)N[C@@H]1CC[C@H](CCN)O[C@H]1CO,1.023932655,41103423,CC(C)NC(=O)N[C@@H]1CC[C@H](CCN)O[C@H]1CO,RKCCKXKETMZMSY-MXWKQRLJSA-N,"1-[(2r,3r,6r)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-3-propan-2-ylurea",54638925.0,259.18959166,-0.0486999999999989,96.61
-BRD-K14292250,CC(C)(C)OC(=O)CC[C@]1(C(=O)NCc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1,0.895738311,41242841,CC(C)(C)OC(=O)CC[C@]1(C(=O)NCc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1,MFSVQYXMGBUCJB-ZQAZVOLISA-N,"tert-butyl 3-[(4s,5s)-4-(benzylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5h-1,3-oxazol-4-yl]propanoate",23806704.0,558.2729869359999,5.143000000000006,106.45000000000002
-SPERMIDINE TRIHYDROCHLORIDE,Cl.Cl.Cl.NCCCCNCCCN,0.858225,41261402,Cl.Cl.Cl.NCCCCNCCCN,LCNBIHVSOPXFMR-UHFFFAOYSA-N,spermidine trihydrochloride,9539.0,253.087930744,0.9291,64.07
-BRD-K70867683,CN(C)CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@@H]1CO,0.917362768,41262976,CN(C)CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@@H]1CO,JZGSDBGZUFYFKG-BFHYXJOUSA-N,"n-[2-[(2s,5r,6s)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopropanecarboxamide",60189407.0,327.215806408,-0.5109999999999972,90.9
-DIHYDROROTENONE,COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)CC(C(C)C)O4,0.994225,41345491,COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)CC(C(C)C)O4,DTFARBHXORYQBF-XHEPWMPHSA-N,"(1s,13s)-16,17-dimethoxy-6-propan-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one",6708575.0,396.157288488,3.7832000000000026,63.22000000000001
-BRD-K96439574,COc1cc(CCC(=O)O)oc(=O)c1,0.938231046,41379198,COc1cc(CCC(=O)O)oc(=O)c1,ANMIXQYGZDPTLJ-UHFFFAOYSA-N,3-(4-methoxy-2-oxo-2h-pyran-6-yl)-propanoic acid,24123426.0,198.05282342,0.6656,76.74000000000001
-BRD-K48742362,CCc1c(C(=O)OC)nnc2cc(C)nn12,1.143250544,41392562,CCc1c(C(=O)OC)nnc2cc(C)nn12,MIYPLYGTZLYBPU-UHFFFAOYSA-N,"methyl 4-ethyl-7-methylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate",736076.0,220.096025624,0.78172,69.38
-PICEID,OC[C@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,1.1888,41472861,OC[C@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,HSTZMXCBWJGKHG-OBKDMQGPSA-N,"(2r,3r,4s,5s,6r)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",25201290.0,390.131467664,0.4468999999999994,139.84
-CHAULMOOGRIC ACID,O=C(O)CCCCCCCCCCCCC1C=CCC1,1.3499,41580020,O=C(O)CCCCCCCCCCCCC1C=CCC1,XMVQWNRDPAAMJB-UHFFFAOYSA-N,13-(cyclopent-2-enyl)tridecanoic acid,72853.0,280.240230264,5.718400000000007,37.3
-BRD-K20123242,FC(F)(F)c1ccc(CSc2c[nH]c3ccccc23)cc1,0.811829753,41663372,FC(F)(F)c1ccc(CSc2c[nH]c3ccccc23)cc1,AZUJEODLTXUIDP-UHFFFAOYSA-N,3-((4-(trifluoromethyl)benzyl)thio)-1h-indole,3442047.0,307.064255044,5.479000000000003,15.79
-BRD-K32796290,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O,0.923139768,41689739,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1,UDLZIJJYMLYVSF-TYBLODHISA-N,"n-[[(4r,5s)-8-[3-(dimethylamino)prop-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]-n-methylcyclohexanecarboxamide",54618458.0,519.276692412,2.407,90.39
-BRD-K12623386,Cc1ccc(CN2CCN(CCO)CC2)o1,0.966690689,41695710,Cc1ccc(CN2CCN(CCO)CC2)o1,XLWQHDMTTMOXGN-UHFFFAOYSA-N,2-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]ethanol,782560.0,224.15247788,0.6979199999999999,39.85
-CHLOROTHALONIL,N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl,1.0846,41869868,N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl,CRQQGFGUEAVUIL-UHFFFAOYSA-N,chlorothalonil,15910.0,263.88155872,4.04356,47.58
-BRD-K07379304,CN(C)c1nc(SCCO)nc(N(C)C)n1,1.011142778,42007069,CN(C)c1nc(SCCO)nc(N(C)C)n1,FIDNOTHRCJRRBQ-UHFFFAOYSA-N,"2-{[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl}ethanol",1895792.0,243.115381164,0.0879999999999996,65.38
-GEDUNOL,CC(=O)O[C@@H]1CC2C(C)(C)[C@H](O)CC[C@]2(C)C2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C4OC43[C@@]21C,0.919995,42168763,CC(=O)O[C@@H]1CC2C(C)(C)[C@H](O)CC[C@]2(C)C2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C4OC43[C@@]21C,IVHWWYNBMIROCV-AJIQNVKKSA-N,alpha-dihydrogedunol,6708675.0,486.2617535559999,4.576500000000005,98.5
-BRD-K01824982,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,1.140189027,42179154,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,OBZHEBDUNPOCJG-FCRRQNOISA-N,"(2s,4as,6as,6as,6br,8ar,10s,12as,14br)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1h-picene-2-carboxylic acid",12866481.0,570.35565394,6.828300000000008,117.97
-BRD-K99427789,Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NC4Cc5ccccc5C4)CC[C@@H]32)c1,1.073316582,42222571,Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NC4Cc5ccccc5C4)CC[C@@H]32)c1,VADHBDOSNPIBTA-LNRXMEIDSA-N,"2-[(3s,6as,8r,10as)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-(2,3-dihydro-1h-inden-2-yl)acetamide",54658266.0,504.204255744,0.3918000000000021,122.99
-PROMETHAZINE HYDROCHLORIDE,CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cl,0.995475,42247465,CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cl,XXPDBLUZJRXNNZ-UHFFFAOYSA-N,promethazine hydrochloride,6014.0,320.111397352,4.6612000000000045,6.48
-BRD-K64061917,COc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1,1.084253956,42509241,COc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1,UERFKHYZZPVGCP-QTJGBDASSA-N,"n-[(2r,3r,6r)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2h-pyran-3-yl]-4-methoxybenzenesulfonamide",54642139.0,501.193356712,1.3968999999999998,108.41
-BRD-K69365905,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)N[C@H]1CCN(Cc2ccccc2)C1,0.97726722,42534854,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)N[C@H]1CCN(Cc2ccccc2)C1,OHWPIDRULPHQAQ-VALUDDIPSA-N,"2-[(3s,6ar,8r,10ar)-1-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-[(3s)-1-benzylpyrrolidin-3-yl]acetamide",54658524.0,529.275213104,2.8549,74.27
-3-HYDROXYFLAVONE,O=c1c(O)c(-c2ccccc2)oc2ccccc12,0.962745,42666241,O=c1c(O)c(-c2ccccc2)oc2ccccc12,HVQAJTFOCKOKIN-UHFFFAOYSA-N,3-hydroxyflavone,11349.0,238.06299418,3.1656000000000013,50.44
-BRD-K94770495,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,1.026921211,42774795,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,WQSDYZZEIBAPIN-LFHLZQBKSA-N,"[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate",442778.0,342.09508215599993,-1.5459000000000005,156.91
-BRD-K40811893,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H](C)CCCCO[C@@H]1CN(C)Cc1ccc2c(c1)OCO2,0.997955461,43071055,C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc3c(c2)OCO3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1,BXTVDZFZASASBZ-SOMIUFQXSA-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]thiophene-2-sulfonamide",54615391.0,687.2648074,5.205100000000005,126.87000000000002
-BRD-K42785890,CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@@H]1CO,0.95954801,43139160,CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@@H]1CO,GIRVAELHWNMQPN-YNEHKIRRSA-N,"n-[2-[(2s,5r,6s)-5-acetamido-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide",54639266.0,284.173607248,-0.0526999999999994,87.66000000000001
-BRD-K28264042,O=C(C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1,1.15011575,43147709,O=C(C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1,CVHIZSVIEZMNNY-UFYCRDLUSA-N,"2-[(2s,5s,6r)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-n-(3-morpholin-4-ylpropyl)acetamide",54641657.0,434.252920188,-0.1225999999999971,113.02
-BRD-K25246124,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCOCC2)Oc2cc(C#Cc3cccnc3)ccc2S1(=O)=O,1.024271908,43168799,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",54630028.0,527.245392284,2.6084,92.2
-BRD-K86265822,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)Oc2ncc(C#Cc3ccccc3F)cc2C1=O,1.064314006,43193999,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)Cc1cccnc1,RNOCUFYUPTYINE-PBDKAQRYSA-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-methyl-2-pyridin-3-ylacetamide",54620245.0,530.232933692,2.936700000000001,95.86
-MAPROTILINE HYDROCHLORIDE,CNCCCC12CCC(c3ccccc31)c1ccccc12.Cl,0.971025,43229521,CNCCCC12CCC(c3ccccc31)c1ccccc12.Cl,NZDMFGKECODQRY-UHFFFAOYSA-N,maprotiline hydrochloride,71478.0,313.159727448,4.633200000000005,12.03
-BRD-K02117849,O=C(N[C@@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1ccccn1,1.05840589,43436534,O=C(N[C@@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1ccccn1,QWCXAENNPFGWBU-IIAWOOMASA-N,"n-[(2s,3r,6r)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]-2-pyridinecarboxamide",54638463.0,363.1794209,-0.0311999999999985,100.99
-BRD-K55859124,COCCNC(=O)C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](CO)O1,1.059187251,43570269,COCCNC(=O)C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](CO)O1,UPVCWZZYHIDEAZ-XIRDDKMYSA-N,"2-[(2s,5s,6r)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]-n-(2-methoxyethyl)acetamide",54641649.0,400.1668076159999,0.3345200000000022,113.96
-EPIANDROSTANEDIOL,C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1CC[C@@H]2O,0.969195,43757399,C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1CC[C@@H]2O,CBMYJHIOYJEBSB-ILBJSTGGSA-N,epiandrostanediol,6710648.0,292.240230264,3.750900000000003,40.46
-BRD-K56565270,CC(C)(C)OC(=O)C[C@@H]1CC=CC[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@@H](C(C)(C)C)COC1=O,0.901815441,44003623,CC(C)(C)OC(=O)C[C@@H]1CC=CC[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@@H](C(C)(C)C)COC1=O,CFKXLZMHZOCZAV-CXSMSNRLSA-N,,,558.330501812,3.484600000000002,131.03000000000003
-BRD-K42078047,COc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NCCN4CCCCC4)CC[C@@H]32)cc1,1.037579741,44074479,COc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NCCN4CCCCC4)CC[C@@H]32)cc1,HCJNGFAJDAYDCK-HFGNEKBZSA-N,"2-[(3r,6as,8r,10as)-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-(2-piperidin-1-ylethyl)acetamide",54659046.0,525.250871588,0.9854000000000024,117.64
-BRD-K37008148,CN(C)CCCCCCNC(=O)[C@H]1C[C@H]2C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N2[C@H]1c1cccc(OCCO)c1,0.960328004,44143336,CN(C)CCCCCCNC(=O)[C@H]1C[C@H]2C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N2[C@H]1c1cccc(OCCO)c1,DCANURIXYUGDSA-LJWNLINESA-O,,,574.3962961840899,1.9290000000000045,111.21
-BRD-K31699691,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1,0.806862566,44143486,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-JBYIUTFZSA-N,"n-[[(4r,5s)-8-(cyclopenten-1-yl)-2-[(2r)-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",54630705.0,538.191976808,2.0767,122.04
-BRD-K44553043,CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCC[N+](C)(C)C)[C@@H](c3ccc(O)cc3)N2C1=O,1.036611401,44164694,CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCC[N+](C)(C)C)[C@@H](c3ccc(O)cc3)N2C1=O,PIFYBJQVXLOVIG-UEQSERJNSA-O,"4-[[(3s,6s,7r,8ar)-3-(4-acetamidobutyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]butyl-trimethylazanium",23747872.0,516.31804586409,1.057800000000003,127.84
-DESOGESTREL,C#C[C@]1(O)CCC2[C@@H]3CCC4=CCCC[C@@H]4C3C(=C)C[C@@]21CC,1.019135,44193205,C#C[C@]1(O)CCC2[C@@H]3CCC4=CCCC[C@@H]4C3C(=C)C[C@@]21CC,RPLCPCMSCLEKRS-ROLQGWSDSA-N,"(8s,10r,13s,17r)-13-ethyl-17-ethynyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol",168313159.0,310.22966558,4.869700000000004,20.23
-BRD-K43037484,CC(=O)Nn1cc(C(=O)O)c2ccccc2c1=O,0.900718068,44272754,CC(=O)Nn1cc(C(=O)O)c2ccccc2c1=O,BBBXAOBHBREJRN-UHFFFAOYSA-N,"2-acetamido-1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid",4114414.0,246.0640568,0.7896999999999997,88.4
-DIFFRACTAIC ACID,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C,0.90525,44284876,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C,MIJKZXWOOXIEEU-UHFFFAOYSA-N,diffractaic acid,94870.0,374.136553044,3.560480000000002,102.29
-BRD-K09587429,C[C@@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)c1ccccc1,1.017227815,44311473,C[C@@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)c1ccccc1,VZQKOZAJNGTVKC-MDNKFWRPSA-N,"2-[(2s,5r,6r)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-n-[(1r)-1-phenylethyl]acetamide",54639701.0,419.242021156,0.6108000000000029,100.13
-BRD-K32413470,CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)C3CC3)O2)CC1,0.960986065,44402607,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-K15013987,CN(C)CCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](CCCCN(C)C)C(=O)N2[C@@H]1c1cccc(OCCO)c1,0.97640057,44475899,CN(C)CCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](CCCCN(C)C)C(=O)N2[C@@H]1c1cccc(OCCO)c1,NPWNXGCNHRBBCO-ZFFYZDHPSA-N,,,531.3420695399999,1.0042000000000046,114.45
-TRIACETIN,CC(=O)OCC(COC(C)=O)OC(C)=O,1.033755,44569668,CC(=O)OCC(COC(C)=O)OC(C)=O,URAYPUMNDPQOKB-UHFFFAOYSA-N,triacetin,5541.0,218.079038168,0.0442999999999997,78.9
-MYCOPHENOLIC ACID,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,0.912275,44649404,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,HPNSFSBZBAHARI-UHFFFAOYSA-N,(z)-mycophenolic acid,4272.0,320.12598835999995,2.73322,93.06000000000002
-BRD-K67516064,COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)COC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,1.051420753,44764835,COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)COC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,HTWKYBZTZQPUAC-FUHIMQAGSA-N,"n-[[(4r,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]-2-methoxy-n-methylacetamide",54629822.0,468.193022364,0.5579000000000016,105.61
-BRD-A68928265,CCOC(=O)C[C@@H](N)c1ccccc1Cl,0.928648868,44786130,CCOC(=O)C[C@@H](N)c1ccccc1Cl,CMHQPWVJHDPNEY-SNVBAGLBSA-N,ethyl (3r)-3-amino-3-(2-chlorophenyl)propanoate,679230.0,227.071306368,2.293,52.32
-SAPPANONE A DIMETHYL ETHER,COc1ccc2c(c1)OC/C(=C\c1ccc(OC)c(O)c1)C2=O,0.956765,44789793,COc1ccc2c(c1)OC/C(=C\c1ccc(OC)c(O)c1)C2=O,VCNDHJFYRZQMHX-UHFFFAOYSA-N,3-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methoxychromen-4-one,3884104.0,312.099773612,3.068100000000001,64.99000000000001
-LINALOOL (+),C=C[C@](C)(O)CCC=C(C)C,1.2391,44862627,C=C[C@](C)(O)CCC=C(C)C,CDOSHBSSFJOMGT-JTQLQIEISA-N,"linalool, (-)-",443158.0,154.135765196,2.6698000000000013,20.23
-MEXENEONE,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,1.08295,44941632,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,MJVGBKJNTFCUJM-UHFFFAOYSA-N,mexenone,71645.0,242.094294308,2.940220000000001,46.53
-BRD-K21087850,CN(C)CC(=O)N[C@H]1CC[C@H](CC(=O)NCCN2CCCCC2)O[C@@H]1CO,1.070540771,44995141,CN(C)CC(=O)N[C@H]1CC[C@H](CC(=O)NCCN2CCCCC2)O[C@@H]1CO,MOCCGPTZIRQRMD-IXDOHACOSA-N,"2-[(2r,5s,6s)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]-n-(2-piperidin-1-ylethyl)acetamide",54642074.0,384.27365563199993,-0.4350999999999969,94.14
-CHOLESTAN-3-ONE,CC(C)CCCC(C)C1CCC2C3CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C,0.981005,45203194,CC(C)CCCC(C)C1CCC2C3CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C,PESKGJQREUXSRR-GTMPCABPSA-N,"(5s,10s,13r)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one",6710656.0,386.354866092,7.676800000000009,17.07
-BRD-K80005752,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1,1.074952551,45213946,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O,KARFHHZLAUZMIS-SVMVAKDDSA-N,"n-[[(4s,5r)-8-(cyclopenten-1-yl)-2-[(2r)-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",54630703.0,538.191976808,2.0767,122.04
-BRD-K92488350,CN(C)c1nc(NCCO)c2cnn(C)c2n1,0.965783138,45378781,CN(C)c1nc(NCCO)c2cnn(C)c2n1,NKRROJRFTFPGFT-UHFFFAOYSA-N,"2-((6-(dimethylamino)-1-methyl-1h-pyrazolo[3,4-d]pyrimidin-4-yl)amino)ethanol",7216374.0,236.138559132,-0.1665000000000005,79.10000000000001
-BRD-K92980392,Cc1ccc(S[C@]2(C(=O)NCc3ccccc3)CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c2ccc(CO)cc2I)cc1,0.992620367,45595924,Cc1ccc(S[C@]2(C(=O)NCc3ccccc3)CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c2ccc(CO)cc2I)cc1,OSUJAHKKLRUNFB-VLZNPVHKSA-N,"(2r,3r)-n-benzyl-1-(2,3-dihydro-1h-inden-2-yl)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide",23947022.0,688.125661916,6.380220000000007,69.64
-BRD-K24440615,Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NS(=O)(=O)c3ccccc3Cl)[C@H](CO)O2)cc1,0.973702743,45743322,Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NS(=O)(=O)c3ccccc3Cl)[C@H](CO)O2)cc1,GZSVWGYMFGXFHT-VDGAXYAQSA-N,"2-chloro-n-[(2r,3s,6s)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]benzenesulfonamide",54644152.0,502.0999062639999,2.2038199999999994,121.8
-METHAPYRILENE HYDROCHLORIDE,CN(C)CCN(Cc1cccs1)c1ccccn1.Cl,1.037035,45771245,CN(C)CCN(Cc1cccs1)c1ccccn1.Cl,BONORRGKLJBGRV-UHFFFAOYSA-N,methapyrilene hydrochloride,8667.0,297.10664632,3.133100000000002,19.37
-BRD-A21343128,COCCCNC(=O)C[C@H]1SC(=N)NC1=O,1.034963097,45802453,COCCCNC(=O)C[C@H]1SC(=N)NC1=O,QLOYSSXNPNFPRP-ZCFIWIBFSA-N,"2-[(5r)-2-amino-4-oxo-1,3-thiazol-5-yl]-n-(3-methoxypropyl)acetamide",7455838.0,245.08341234,-0.3044300000000001,91.28
-BRD-K62724717,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1,0.979980801,45874638,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1,RQYBFYGSSBUGKH-BXXSPATCSA-N,"(3r,6as,8r,10as)-n-(3-fluorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54659427.0,508.269713124,1.1955000000000011,112.6
-PERINDOPRIL ERBUMINE,CC(C)(C)N.CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC,0.98452,45928322,CC(C)(C)N.CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC,IYNMDWMQHSMDDE-MHXJNQAMSA-N,perindopril erbumine,441313.0,441.320271476,2.684200000000001,121.96000000000002
-BRD-K51570272,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)NCCCN1CCOCC1,0.903386434,46197028,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)NCCCN1CCOCC1,BHSMPSABVFKUGA-GPJHCHHRSA-N,"(3s,6ar,8s,10ar)-n-(3-chlorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54658277.0,524.240162584,1.7098000000000009,112.6
-BENZONATATE,CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1,0.943535,46285569,CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1,MAFMQEKGGFWBAB-UHFFFAOYSA-N,benzonatate,7699.0,603.3618615159999,2.834600000000004,121.40000000000003
-BRD-K98667996,CCCN1CCCc2cc(CCN)ccc21,0.931685375,46427682,CCCN1CCCc2cc(CCN)ccc21,MFLGZTIMFQMVDD-UHFFFAOYSA-N,"[2-(1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)ethyl]amine",44116908.0,218.178298704,2.3504000000000005,29.26
-SULFANILAMIDE,Nc1ccc(S(N)(=O)=O)cc1,0.993235,46620010,Nc1ccc(S(N)(=O)=O)cc1,FDDDEECHVMSUSB-UHFFFAOYSA-N,sulfanilamide,5333.0,172.030648496,-0.0838,86.18
-BRD-K48711236,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)O1)NC1CCC1,1.019728276,46740789,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)O1)NC1CCC1,RNGSXTATKBQXKT-KRWYSWARSA-N,"2-[(3s,6as,8r,10as)-3-hydroxy-1-(4-phenoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-cyclobutylacetamide",54658760.0,530.208672428,2.8357,114.4
-NALOXONE HYDROCHLORIDE,C=CCN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl,1.0801,46973746,C=CCN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl,RGPDIGOSVORSAK-KQZYLSSXSA-N,"(4r,4as,7ar)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride",73440753.0,363.123735864,1.7231999999999998,70.0
-BRD-A67842940,CCc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,1.162550196,47129734,CCc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,XACKNLSZYYIACO-IWSPIJDZSA-N,"5-ethyl-1-[(2r,4r,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione",12922945.0,256.10592161200003,-1.2602999999999993,104.54999999999998
-GOSSYPIN,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c(O)cc(O)c12,0.98498,47134400,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c(O)cc(O)c12,SJRXVLUZMMDCNG-ZEPLOYMTSA-N,"2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one",12989332.0,480.09039069999983,-0.8333000000000006,230.73999999999995
-BRD-K03725377,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12,0.918194992,47198581,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12,BDQCUWSGKZTQJJ-ZYLNGJIFSA-N,"1-[[(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]-1-methyl-3-naphthalen-1-ylurea",44505445.0,508.279803632,3.119700000000001,112.82
-BRD-K73837036,CCOC(=O)CNC(=O)c1cnn2cccnc12,0.948539315,47214608,CCOC(=O)CNC(=O)c1cnn2cccnc12,SNIXCRFYDUITDL-UHFFFAOYSA-N,"ethyl n-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)glycinate",1975787.0,248.090940244,0.0221999999999996,85.58999999999999
-DIMETHYLSULFONE,CS(C)(=O)=O,1.079335,47247926,CS(C)(=O)=O,HHVIBTZHLRERCL-UHFFFAOYSA-N,dimethyl sulfone,6213.0,94.008850432,-0.3391999999999999,34.14
-BRD-K84879070,Cc1c(C#N)c(Sc2ccccc2Cl)nc2ccccc12,1.046633641,47304589,Cc1c(C#N)c(Sc2ccccc2Cl)nc2ccccc12,XAYUERGUQUQSMX-UHFFFAOYSA-N,2-(2-chlorophenyl)sulfanyl-4-methylquinoline-3-carbonitrile,2747028.0,310.03314703200004,5.219500000000003,36.68
-BRD-K73027933,O=S1(=O)CO[C@@H](c2ccccc2)CN1,1.075183092,47350490,O=S1(=O)CO[C@@H](c2ccccc2)CN1,ZICGCZNZPRNZDK-SECBINFHSA-N,,,213.045964212,0.6348,55.400000000000006
-BRD-K84809197,COc1cc(N2CCN(S(C)(=O)=O)CC2)nc(C)n1,1.080176584,47423010,COc1cc(N2CCN(S(C)(=O)=O)CC2)nc(C)n1,SZTMVTFKSCLADW-UHFFFAOYSA-N,4-methoxy-2-methyl-6-(4-(methylsulfonyl)piperazin-1-yl)pyrimidine,42473777.0,286.109961436,-0.1247799999999994,75.63
-BRD-K71292008,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)N[C@@H](CC(C)C)C(=O)N4[C@H]3c3ccc(O)cc3)cc2)[C@]12C(=O)Nc1ccccc12,1.092425992,47504748,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)N[C@@H](CC(C)C)C(=O)N4[C@H]3c3ccc(O)cc3)cc2)[C@]12C(=O)Nc1ccccc12,RPKCAYXMKKKHRF-QNUKHDGTSA-N,"prop-2-enyl (3s,3's,4'r,6's,8'r,8'ar)-6'-[4-[2-[(3s,6r,7s,8as)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]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'-carboxylate",23863734.0,958.378908548,6.817300000000008,190.11
-BRD-K26041825,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)N[C@@H]1CCN(Cc2ccccc2)C1,1.070350341,47524357,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)N[C@@H]1CCN(Cc2ccccc2)C1,OHWPIDRULPHQAQ-MEQPPVNMSA-N,"2-[(3s,6ar,8s,10ar)-1-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-[(3r)-1-benzylpyrrolidin-3-yl]acetamide",54658529.0,529.275213104,2.8549,74.27
-BRD-K83849126,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C1=O,0.957258039,47538055,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2O[C@H]1CN(C)S(=O)(=O)c1cccc(F)c1,MRIOKZAXZXDWEF-DGIFUFQNSA-N,"1-[(2r,3r)-2-[[(3-fluorophenyl)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",46907811.0,634.22613406,5.163700000000004,128.28
-BRD-K13154818,O=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO)c1ccccc1O,0.866727519,47622321,O=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO)c1ccccc1O,ZLFSQPGPNXCPPK-HBNTYKKESA-N,,,284.100836232,-1.8172,142.61
-SULFANILATE ZINC,Nc1ccc(S(=O)(=O)[O-])cc1.Nc1ccc(S(=O)(=O)[O-])cc1.[Zn+2],0.998675,47667188,Nc1ccc(S(=O)(=O)[O-])cc1.Nc1ccc(S(=O)(=O)[O-])cc1.[Zn+2],RIUORJCWAHCMSA-UHFFFAOYSA-L,sulfanilate zinc anhydrous,64741.0,407.942820304,0.3433000000000002,166.44
-THIOSTREPTON,C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)/C(=C\C)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)NC2C=Cc3c(C(C)O)cc(nc3C2O)C(=O)OC4C)n1)C(N)=O,0.989365,47802422,C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)/C(=C\C)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)NC2C=Cc3c(C(C)O)cc(nc3C2O)C(=O)OC4C)n1)C(N)=O,NSFFHOGKXHRQEW-UHFFFAOYSA-N,"n-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-[37-butan-2-yl-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide",16129995.0,1663.4923518799992,0.7739000000000107,562.7399999999999
-4-HYDROXY-6-METHYLPYRAN-2-ONE,Cc1cc(O)cc(=O)o1,1.14325,47807370,Cc1cc(O)cc(=O)o1,NSYSSMYQPLSPOD-UHFFFAOYSA-N,4-hydroxy-6-methyl-2-pyrone,54675757.0,126.031694052,0.6538199999999998,50.44
-BRD-K62353271,NC[C@H](CC(=O)O)c1ccc(Cl)cc1,1.03961583,47884115,NC[C@H](CC(=O)O)c1ccc(Cl)cc1,KPYSYYIEGFHWSV-QMMMGPOBSA-N,arbaclofen,44602.0,213.055656304,1.857,63.32000000000001
-CINACALCET HYDROCHLORIDE,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl,0.15895,47889645,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl,QANQWUQOEJZMLL-PKLMIRHRSA-N,cinacalcet hydrochloride,156418.0,393.147112076,6.563800000000006,12.03
-BRD-K39732687,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,1.026556723,48003201,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,FXIXTIXYCSOXIT-PKIAKLFDSA-N,"1-[(2r,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]-3-(1-naphthalenyl)urea",44489173.0,646.246120556,5.033200000000005,137.51
-PROPARGITE,C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1,1.26435,48141613,C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1,ZYHMJXZULPZUED-UHFFFAOYSA-N,propargite,4936.0,350.155180312,3.9192000000000022,44.760000000000005
-ETEBENECID,CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1,1.04708,48293108,CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1,UACOQEQOBAQRDQ-UHFFFAOYSA-N,etebenecid,14604.0,257.07217896000003,1.4153000000000002,74.68
-DESOXYMETASONE,C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,0.907105,48349133,C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,VWVSBHGCDBMOOT-ZIKVJHDZSA-N,pharmakon1600-01505722,45006167.0,376.204987628,2.780800000000001,74.6
-DOBUTAMINE HYDROCHLORIDE,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.Cl,0.963635,48784870,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.Cl,BQKADKWNRWCIJL-UHFFFAOYSA-N,dobutamine hydrochloride,65324.0,337.144471308,3.378600000000004,72.72
-BRD-K11687039,O=C(CN1CCOCC1)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2F)O[C@H]1CO,1.146419923,48838962,O=C(CN1CCOCC1)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2F)O[C@H]1CO,OCKURQXTXDTUJZ-NJAFHUGGSA-N,"n-[(2r,3s,6r)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide",54639367.0,459.1839348999999,-0.1489999999999977,117.20000000000002
-BAZEDOXIFENE ACETATE,CC(=O)O.Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,0.806515,49130007,CC(=O)O.Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,OMZAMQFQZMUNTP-UHFFFAOYSA-N,bazedoxifene acetate,154256.0,530.278072316,6.421920000000007,95.16
-BRD-K28145294,COCC(=O)Nc1ccc2c(c1)CC(=O)N2C,1.078924633,49186500,COCC(=O)Nc1ccc2c(c1)CC(=O)N2C,SLSYGDUHRVXQFJ-UHFFFAOYSA-N,"2-methoxy-n-(1-methyl-2-oxo-2,3-dihydro-1h-indol-5-yl)acetamide",16820461.0,234.100442308,0.7904,58.64
-BRD-K81183950,COc1cccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NC3CCC3)O[C@H]2CO)c1,1.033793154,49354017,COc1cccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NC3CCC3)O[C@H]2CO)c1,UPNRBJUYILMSJP-SZMVWBNQSA-N,"n-cyclobutyl-2-[(2r,3s,6r)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2h-pyran-6-yl]acetamide",54642359.0,410.151157552,0.7168000000000003,113.96
-16beta-METHYL-16(17)-EPOXY-5-PREGNENOLONE,CC(=O)[C@@]12O[C@]1(C)CC1C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]12C,1.056995,49369700,CC(=O)[C@@]12O[C@]1(C)CC1C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]12C,LMVLICSGVDWDSM-JNJIFQTJSA-N,"1-[(4r,6s,7s,11r,14s)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone",124079503.0,344.235144884,4.036700000000003,49.83
-TANSHINONE IIA,Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C,1.08885,49388145,Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C,HYXITZLLTYIPOF-UHFFFAOYSA-N,tanshinone iia,164676.0,294.125594436,4.247920000000003,47.28
-3alpha-HYDROXY-3-DEOXYANGOLENSIC ACID METHYL ESTER,C=C1C2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(O)C(C)(C)C(CC(=O)OC)[C@@]21C,1.035655,49517684,C=C1C2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(O)C(C)(C)C(CC(=O)OC)[C@@]21C,QFRUZVNPYYYLAN-BBJYNIMOSA-N,3alpha-hydroxy-3-deoxyangolensic acid methyl ester,6708562.0,472.2461034919999,4.354100000000003,95.2
-OBTUSAQUINONE,COC1=CC(=O)C(O)=C/C1=C\C=C\c1ccccc1,1.053695,49570962,COC1=CC(=O)C(O)=C/C1=C\C=C\c1ccccc1,LUZUAYAKZLCOCQ-UHFFFAOYSA-N,"4-cinnamylidene-2-hydroxy-5-methoxycyclohexa-2,5-dien-1-one",100227.0,254.094294308,3.1811000000000016,46.53
-"ISOTECTORIGENIN, 7-METHYL ETHER",COc1ccc(-c2coc3c(OC)c(OC)cc(O)c3c2=O)cc1,0.90787,49589072,COc1ccc(-c2coc3c(OC)c(OC)cc(O)c3c2=O)cc1,WVKDAMAQNQRJFP-UHFFFAOYSA-N,"isotectorigenin, 7-methyl ether",6708795.0,328.094688232,3.1914000000000016,78.13
-NONIC ACID,CCCCC[C@H](CC(=O)O)C(=O)O,1.1729,49771012,CCCCC[C@H](CC(=O)O)C(=O)O,FNZSVEHJZREFPF-SSDOTTSWSA-N,nonic acid,6708681.0,188.104858992,1.7422000000000002,74.6
-BRD-K33302586,CN(C)CCCCNC(=O)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1c1cccc(OCCO)c1,0.914870444,49789376,CN(C)CCCCNC(=O)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1c1cccc(OCCO)c1,KKBFQXBONARLBD-CMOCDZPBSA-N,"(3s,5s,6r,9s)-n-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide",23777572.0,472.2685702519999,0.7785000000000024,102.42
-BRD-K02189178,CC(C)(C)c1ccc(NC(=O)c2ccc(C(C)(C)C)s2)cc1,1.076658765,49828873,CC(C)(C)c1ccc(NC(=O)c2ccc(C(C)(C)C)s2)cc1,BIITYWXHBQCCDL-UHFFFAOYSA-N,5-tert-butyl-n-(4-tert-butylphenyl)thiophene-2-carboxamide,2741521.0,315.16568542000005,5.595400000000005,29.1
-BRD-A39804951,O=CN[C@H](Cc1ccccc1)C(=O)O,1.064325714,49917668,O=CN[C@H](Cc1ccccc1)C(=O)O,NSTPXGARCQOSAU-SECBINFHSA-N,n-formyl-d-phenylalanine,7064571.0,193.073893212,0.4282999999999998,66.4
-ROXARSONE,O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O,1.006575,50259147,O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O,XMVJITFPVVRMHC-UHFFFAOYSA-N,roxarsone,5104.0,262.941108412,-1.1386000000000005,120.9
-DIATRIZOIC ACID,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,0.91126,50315105,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,YVPYQUNUQOZFHG-UHFFFAOYSA-N,diatrizoic acid,2140.0,613.769650768,3.1154,95.5
-BRD-K62034322,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12,1.095563944,50415149,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12,KZQNZIZSVKOIMQ-ANFUHZJESA-N,[(2s)-2-[[(2s)-2-[2-[[(2s)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1h-indol-3-yl)propyl] (2s)-2-[(4-fluorophenyl)methyl]pent-4-enoate,44201407.0,653.3264997279999,5.6147000000000045,120.52
-NEOSTIGMINE METHYLSULFATE,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-],0.85626,50424568,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-],OSZNNLWOYWAHSS-UHFFFAOYSA-M,neostigmine methylsulfate,5824.0,334.1198574239999,1.0367000000000002,95.97
-BRD-K06985583,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1F,1.115052013,50469092,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1F,UCROHGKBLISYAM-GNMOFYLKSA-N,"2-fluoro-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-methylbenzenesulfonamide",54621969.0,604.15133512,3.453900000000002,104.22
-SPARASSOL,COC(=O)c1c(C)cc(OC)cc1O,0.832475,50676104,COC(=O)c1c(C)cc(OC)cc1O,PFVPJOAAHSOENR-UHFFFAOYSA-N,sparassol,596344.0,196.073558864,1.4958199999999997,55.760000000000005
-EFLORNITHINE HYDROCHLORIDE HYDRATE,Cl.NCCCC(N)(C(=O)O)C(F)F.O,0.95671,50732540,Cl.NCCCC(N)(C(=O)O)C(F)F.O,FJPAMFNRCFEGSD-UHFFFAOYSA-N,eflornithine hydrochloride,441361.0,236.07392646,-0.6304000000000001,120.84
-PSEUDOEPHEDRINE HYDROCHLORIDE,CN[C@@H](C)[C@@H](O)c1ccccc1.Cl,1.3151,50900183,CN[C@@H](C)[C@@H](O)c1ccccc1.Cl,BALXUFOVQVENIU-KXNXZCPBSA-N,pseudoephedrine hydrochloride,9581.0,201.092041812,1.7496999999999998,32.26
-BRD-K54522474,NC1(CC(=O)O)CCN(Cc2ccccc2)CC1,0.944958156,50921265,NC1(CC(=O)O)CCN(Cc2ccccc2)CC1,PXJMSJNGOCHGJS-UHFFFAOYSA-N,2-(4-amino-1-benzylpiperidin-4-yl)acetic acid,4010817.0,248.15247788,1.4545999999999994,66.56
-BRD-K11521009,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)Cc1ccccn1,0.940900622,51076866,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccccn2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O,NGIDYOSCADMKPS-UECWXEIQSA-N,"n-[[(4s,5s)-8-[(3r)-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]-n-methyl-2-pyridin-2-ylacetamide",54620507.0,515.2090067759999,1.2835999999999994,120.27
-alpha-TOCHOPHEROL [4 mM],Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,0.97142,51180834,Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,GVJHHUAWPYXKBD-UHFFFAOYSA-N,dl-alpha-tocopherol,2116.0,430.38108084,8.840260000000002,29.46
-BRD-K70145911,CCOC(=O)C1CCN(c2cn[nH]c(=O)n2)CC1,0.842408395,51223772,CCOC(=O)C1CCN(c2cn[nH]c(=O)n2)CC1,PKUADNWOACSFMW-UHFFFAOYSA-N,"ethyl 1-(3-oxo-2,3-dihydro-1,2,4-triazin-5-yl)-4-piperidinecarboxylate",9124455.0,252.122240372,-0.0555999999999998,88.17999999999999
-BRD-K89591522,O=C(N[C@@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1ccccn1,0.809019976,51338035,O=C(N[C@@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1ccccn1,WPGQEWJIWPMTIT-SQWLQELKSA-N,"n-[(2s,3r,6r)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2h-pyran-3-yl]pyridine-2-carboxamide",54643409.0,361.163770836,-0.2551999999999983,100.99
-BRD-K71456085,CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)Nc3cc(Cl)cc(Cl)c3)O2)CC1,0.823486011,51501191,CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)Nc3cc(Cl)cc(Cl)c3)O2)CC1,ILLVLHIOEOEGOA-BURNTYAHSA-N,"(3s,6ar,8s,10ar)-n-(3,5-dichlorophenyl)-3-hydroxy-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54659466.0,514.174975484,2.298700000000001,94.58
-BRD-K39196366,COc1ccccc1CN1C(=O)c2ccccc2[C@](Cc2ccccc2I)(C(=O)O)[C@@H]1c1ccc(CO)cc1,1.170821836,51527781,COc1ccccc1CN1C(=O)c2ccccc2[C@](Cc2ccccc2I)(C(=O)O)[C@@H]1c1ccc(CO)cc1,GLLUSXDVSKVOCY-NYDCQLBNSA-N,"(3s,4s)-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-oxo-3h-isoquinoline-4-carboxylic acid",24058227.0,633.1012209959999,5.754500000000006,87.07000000000001
-POSACONAZOLE,CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,0.93094,52040373,CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,RAGOYPUPXAKGKH-XAKZXMRKSA-N,posaconazole,468595.0,700.329708264,4.573200000000004,115.7
-BRD-K47808987,CNC(=O)c1ccc(N)cc1,0.943346846,52491553,CNC(=O)c1ccc(N)cc1,XAGFYNSCWICYPA-UHFFFAOYSA-N,4-amino-n-methylbenzamide,235516.0,150.07931294,0.6284000000000001,55.120000000000005
-BRD-K22403246,Cc1ccc(O)c(C(C)(C)C)c1,1.005688739,52574138,Cc1ccc(O)c(C(C)(C)C)c1,IKEHOXWJQXIQAG-UHFFFAOYSA-N,2-t-butyl-4-methylphenol,17004.0,164.120115132,2.998120000000001,20.23
-BRD-K56899620,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.105673349,52697790,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,NGIDYOSCADMKPS-AZXNSQLWSA-N,"n-[[(4s,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-methyl-2-pyridin-2-ylacetamide",54620514.0,515.209006776,1.2836,120.27
-BRD-K25602293,COc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCCCN4CCOCC4)CC[C@H]32)cc1,0.892607498,52859045,COc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCCCN4CCOCC4)CC[C@H]32)cc1,RNEHOFFPJDJCHV-LPHRJVMESA-N,"2-[(3r,6ar,8r,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-morpholin-4-ylpropyl)acetamide",54659481.0,541.245786208,0.2218000000000037,126.87
-BRD-K66186896,COc1cccc(NC(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccccc4F)CC[C@H]32)c1,0.987923033,52869630,COc1cccc(NC(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccccc4F)CC[C@H]32)c1,XBRBVMDUTPVCPX-SJROBZAFSA-N,"(3s,6ar,8s,10ar)-8-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-3-hydroxy-n-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54658960.0,501.227513964,2.6820000000000004,109.36
-METAPROTERENOL,CC(C)NCC(O)c1cc(O)cc(O)c1,0.99083,52933413,CC(C)NCC(O)c1cc(O)cc(O)c1,LMOINURANNBYCM-UHFFFAOYSA-N,orciprenaline,4086.0,211.120843404,1.1291999999999998,72.72
-BRD-K83623013,CN(C)CC(=O)N[C@H]1C=C[C@H](CC(=O)O)O[C@@H]1CO,0.929290222,52962946,CN(C)CC(=O)N[C@H]1C=C[C@H](CC(=O)O)O[C@@H]1CO,HTSBEVWIOJXNCL-KXUCPTDWSA-N,"2-[(2s,3s,6s)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-6-yl]acetic acid",60182814.0,272.13722174000003,-1.1765999999999972,99.1
-BRD-K74328492,COCC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C,1.078993619,52977364,COCC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C,FFFURRCNYDQQLE-MBOZVWFJSA-N,"n-[[(4r,5s)-8-(3-hydroxy-3-methylbut-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",54620388.0,482.208672428,0.6824000000000014,116.61
-BRD-K70301136,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2O[C@H]1CN(C)C(=O)Cc1ccccn1,1.099849623,53211303,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2O[C@H]1CN(C)C(=O)Cc1ccccn1,MRUARBHVCACBGV-XJGOYTCSSA-N,"3-[(4r,5r)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-(2-pyridin-2-ylacetyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-8-yl]-n,n-dimethylbenzamide",54620233.0,594.251205936,2.9201000000000006,120.35
-BRD-K94074159,COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1,0.712655396,53248667,COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1,KTVMNORRSVWUCL-CEYNDMKZSA-N,"n-[[(4s,5r)-2-[(2r)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylcyclobutanecarboxamide",54629275.0,516.2294078719999,3.389300000000002,96.38
-BRD-K96585958,O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccncn1,0.934244681,53561002,O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccncn1,BCGWQPUFPRNZMW-KBAYOESNSA-N,"2-[(2r,5r,6s)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]-n-(pyrimidin-4-ylmethyl)acetamide",54643281.0,420.146740868,0.3699000000000004,130.51
-BRD-K64266734,CO[C@H](CN(C)C(=O)c1ccc2c(c1)OCO2)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(C)cc1,1.186806715,53623527,CO[C@H](CN(C)C(=O)c1ccc2c(c1)OCO2)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(C)cc1,XFQUVXMASIHRAZ-AXHZCLLHSA-N,"n-[(2s,3s)-4-[[(2s)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-n-methyl-1,3-benzodioxole-5-carboxamide",54649143.0,506.208672428,2.5185200000000005,105.61
-BRD-K48365857,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](C(=O)NC[C@H](O)c1ccccc1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(OCCO)cc1,1.136476384,53801388,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](C(=O)NC[C@H](O)c1ccccc1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(OCCO)cc1,UBRCIMXLPCTSQH-GONLKVCKSA-N,"2-methoxyethyl (3r,4s,6r,7r,8s,8as)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-[[(2r)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate",6731224.0,947.399309644,6.792800000000008,184.4
-DIMETRIDAZOLE,Cc1ncc([N+](=O)[O-])n1C,0.9058,53849262,Cc1ncc([N+](=O)[O-])n1C,IBXPYPUJPLLOIN-UHFFFAOYSA-N,dimetridazole,3090.0,141.053826464,0.63672,60.96
-BRD-K01737847,COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H]1C,1.209753003,53955073,COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H]1C,HBGRBISSXVZFFG-XLNZFTOWSA-N,"1-[(4r,7s,8s)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea",54634876.0,512.263484872,3.309600000000001,109.44
-BRD-K77113768,Cn1cnc(CCNC(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)Nc3ccc(Cl)cc3)O2)c1,0.901488715,54072218,Cn1cnc(CCNC(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)Nc3ccc(Cl)cc3)O2)c1,GACAMPUGRFLQMX-YUMYIRISSA-N,"(3r,6as,8r,10as)-n-(4-chlorophenyl)-3-hydroxy-8-[2-[2-(1-methylimidazol-4-yl)ethylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54659909.0,505.209196804,1.9637000000000004,117.95
-BRD-K81921258,Cc1noc(C)c1S(=O)(=O)/N=C/N(C)C,1.144268789,54152854,Cc1noc(C)c1S(=O)(=O)/N=C/N(C)C,GIBIAIBWHKEJCO-UHFFFAOYSA-N,"n'-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-n,n-dimethylmethanimidamide",2805733.0,231.067762276,0.5700400000000001,75.77
-BRD-K44863728,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12,1.157635242,54526270,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12,ZNYWUZSKWNOBHB-BEJSXWRTSA-N,,,653.3264997279999,5.916000000000006,111.73
-SARSASAPOGENIN,C[C@H]1CC[C@@]2(OC1)OC1CC3C4CC[C@@H]5C[C@@H](O)CCC5(C)C4CCC3(C)C1[C@@H]2C,1.1283,54597697,C[C@H]1CC[C@@]2(OC1)OC1CC3C4CC[C@@H]5C[C@@H](O)CCC5(C)C4CCC3(C)C1[C@@H]2C,GMBQZIIUCVWOCD-MGBIJUMASA-N,"(5's,6r,7s,16s,18r)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol",168313466.0,416.329045268,5.793800000000006,38.69
-BRD-K76922037,COc1cccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NC3CCC3)O[C@@H]2CO)c1,1.102674563,54643865,COc1cccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NC3CCC3)O[C@@H]2CO)c1,UPNRBJUYILMSJP-BPQIPLTHSA-N,"n-cyclobutyl-2-[(2s,3s,6s)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2h-pyran-6-yl]acetamide",54642362.0,410.151157552,0.7168000000000003,113.96
-BRD-K84611940,O=c1cc(Cl)[nH]c(=O)[nH]1,1.013669544,54755491,O=c1cc(Cl)[nH]c(=O)[nH]1,PKUFNWPSFCOSLU-UHFFFAOYSA-N,6-chlorouracil,73272.0,145.988305016,-0.2834,65.72
-BRD-A08715367,CCNC(=O)CC[C@@H](N)C(=O)O,1.00760925,54866432,CCNC(=O)CC[C@@H](N)C(=O)O,DATAGRPVKZEWHA-RXMQYKEDSA-N,d-theanine,9964226.0,174.100442308,-0.6853999999999989,92.42
-BRD-K83794716,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,1.09914309,54906078,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,WQUBGFQTQNFVAU-GKAYAJSDSA-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-methylpyridine-4-carboxamide",54630462.0,501.193356712,1.3547,120.27
-BRD-K81398991,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1)C(C)(C)C,0.906264863,54911450,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1)C(C)(C)C,OSYJEGYVZCLGLF-MAJIKDHASA-N,"[(2s)-2-[[(2s)-2-[2-[[(2s)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2r)-2-[(4-fluorophenyl)methyl]hex-5-enoate",44201503.0,594.3469008239999,5.326900000000005,104.73
-MENADIONE,CC1=CC(=O)c2ccccc2C1=O,0.564215,55046452,CC1=CC(=O)c2ccccc2C1=O,MJVAVZPDRWSRRC-UHFFFAOYSA-N,menadione,4055.0,172.052429496,2.0119,34.14
-BRD-K83631404,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O,1.099847482,55251406,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)S(=O)(=O)c1cccc(F)c1,MNWVVWQDNRNIMM-RNHFSVANSA-N,"n-[[(4r,5r)-8-[3-(dimethylamino)prop-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]-3-fluoro-n-methylbenzenesulfonamide",54618692.0,567.1873060280001,1.8281000000000005,107.45999999999998
-BRD-K07038904,CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C,0.887365595,55501366,CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C,WOWAHTGQMAVLEM-FHAGJXEFSA-N,"(4r,7r,8r)-14-(benzenesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-n-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide",54635731.0,546.251205936,3.411400000000002,117.28
-MINOCYCLINE HYDROCHLORIDE,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl,0.207515,55556699,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl,GLMUAFMGXXHGLU-VQAITOIOSA-N,,,493.1615779159999,0.6084,164.63
-HARMINE,COc1ccc2c(c1)[nH]c1c(C)nccc12,0.777065,55592621,COc1ccc2c(c1)[nH]c1c(C)nccc12,BXNJHAXVSOCGBA-UHFFFAOYSA-N,harmine,5280953.0,212.094963004,3.033120000000001,37.91
-BRD-K14987690,Cc1[nH]c2ncnn2c(=O)c1CCC(=O)O,1.143526689,55674035,Cc1[nH]c2ncnn2c(=O)c1CCC(=O)O,MMSLJBLQCQNPAU-UHFFFAOYSA-N,"3-(5-methyl-7-oxo-4h,7h-(1,2,4)triazolo(1,5-a)pyrimidin-6-yl)propanoic acid",6485513.0,222.07529018,-0.2567800000000005,100.35
-CHLORPROTHIXENE HYDROCHLORIDE,CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21.Cl,0.850935,55723416,CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21.Cl,YWKRLOSRDGPEJR-UHFFFAOYSA-N,2-chloro-9-(3-dimethylaminopropylidene)thioxanthene hydrochloride,102265.0,351.061525968,5.609800000000004,3.24
-BRD-K03938428,O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCC(Cc2ccccc2)CC1,0.795671427,55786987,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",54643648.0,502.193771312,2.6599000000000013,95.94
-MEFEXAMIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)COc1ccc(OC)cc1.Cl,0.94225,55859006,CCN(CC)CCNC(=O)COc1ccc(OC)cc1.Cl,AXBHPHPHZHAOAK-UHFFFAOYSA-N,mefexamide hydrochloride,3083802.0,316.15537034,1.9538,50.80000000000001
-BRD-K65389860,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccncc2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O,1.05375614,55990296,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1,YLEAGQWEBHUECP-YDIMBITNSA-N,"n-[[(4r,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-methyl-2-pyridin-4-ylacetamide",54629648.0,525.2045900919999,2.0083,125.82
-BRD-K77570525,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NCCc1ccncc1,0.986861674,56296047,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NCCc1ccncc1,FBDAABQSIPDTIW-GSPCLOLRSA-N,"(3s,6as,8r,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",54658497.0,502.1982977720001,2.6252000000000013,113.02
-BRD-K27689098,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cnccn2)Oc2cc(Br)ccc2S1(=O)=O,1.123530955,56299068,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)c1cnccn1,NDEAHIKGASTMRW-QWQRMKEZSA-N,"n-[[(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]-n-methylpyrazine-2-carboxamide",54622246.0,512.072903,1.7798999999999996,112.93
-BRD-K52309792,COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@@H]1O2,1.097021611,56341404,COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@@H]1O2,YLZXNIXKCHRFQK-HRWHDRTOSA-N,"n-[(1r,3r,4as,9ar)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-6-yl]-2-methoxyacetamide",54645961.0,420.1896512359999,0.5148000000000013,106.56000000000002
-BRD-K98866279,NCC[C@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1,0.989351062,56606224,NCC[C@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1,QPFUQHRKAPXHIZ-MXWKQRLJSA-N,"n-[(2r,3r,6r)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide",60187868.0,242.163042564,-0.2300999999999994,84.58
-4-METHYLIMIDAZOLE,Cc1c[nH]cn1,0.898165,56616750,Cc1c[nH]cn1,XLSZMDLNRCVEIJ-UHFFFAOYSA-N,4-methylimidazole,13195.0,82.053098192,0.7181199999999999,28.68
-BRD-K05239279,O=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccn1,1.082496772,56635113,O=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccn1,IKRBNXNDCAPHGF-PTKALUIOSA-N,,,461.164558684,-4.942699999999991,234.65
-ENTANDROPHRAGMIN,CCC(C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)CC23OC2(C)OC34[C@H](OC(=O)C(C)C)[C@@]3(O)[C@@H](OC(=O)C5(C)OC5C)[C@@]5(C)C[C@]3(O)[C@@](C)([C@H]5CC(=O)OC)C14O2,1.0472,56758793,CCC(C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)CC23OC2(C)OC34[C@H](OC(=O)C(C)C)[C@@]3(O)[C@@H](OC(=O)C5(C)OC5C)[C@@]5(C)C[C@]3(O)[C@@](C)([C@H]5CC(=O)OC)C14O2,BUVRFGBECZFCRL-YDTKTFQDSA-N,entandrophragmin,6708543.0,844.3517503319999,3.3446000000000025,225.32
-BRD-K98446726,Cn1ccnc1N1CCNCC1,1.022038051,56835135,Cn1ccnc1N1CCNCC1,OYBUININCBHVPI-UHFFFAOYSA-N,1-(1-methyl-1h-imidazol-2-yl)piperazine,21189008.0,166.121846448,-0.1703000000000003,33.09
-BRD-K54662875,CCNC(=O)C[C@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1,0.97014557,56876071,CCNC(=O)C[C@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1,BTMFLGLOUFNMEW-GRYCIOLGSA-N,"n-[(2s,3s,6r)-6-[2-(ethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]cyclopropanecarboxamide",54641260.0,284.173607248,-0.0526999999999992,87.66000000000001
-BRD-K46108617,CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3S(=O)(=O)c3cccc(Cl)c3)O2)CC1,1.077227756,56894259,CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3S(=O)(=O)c3cccc(Cl)c3)O2)CC1,VDLZIWSARFKKHY-ZSXPUABSSA-N,"2-[(3s,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-(4-methylpiperazin-1-yl)ethanone",54659640.0,501.170034424,0.8021000000000014,99.62000000000002
-PROPRANOLOL HYDROCHLORIDE (+/-),CC(C)NCC(O)COc1cccc2ccccc12.Cl,0.67007,56908856,CC(C)NCC(O)COc1cccc2ccccc12.Cl,ZMRUPTIKESYGQW-UHFFFAOYSA-N,propranolol hydrochloride,62882.0,295.133906624,2.999300000000001,41.49
-BRD-K72258850,CC(C)(C)Cc1ccc(OCCCC(=O)O)c(CC(C)(C)C)c1,1.409755773,56920489,CC(C)(C)Cc1ccc(OCCCC(=O)O)c(CC(C)(C)C)c1,IIUKMJRZSNCGJK-UHFFFAOYSA-N,"4-[2,4-bis(2,2-dimethylpropyl)phenoxy]butanoic acid",540414.0,320.235144884,5.107400000000005,46.53
-BRD-K21345115,CC(=O)O,1.077724145,57126777,CC(=O)O,QTBSBXVTEAMEQO-UHFFFAOYSA-N,acetic acid,176.0,60.021129368,0.0908999999999999,37.3
-BRD-A60287792,O=C1c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2O[C@@]1(O)Cc1ccc(O)cc1,1.053097794,57174476,O=C1c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2O[C@@]1(O)Cc1ccc(O)cc1,KJIWCKSQHHNTTL-HPCBLLCTSA-N,"(2s)-2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one",38345959.0,450.116211524,-1.2171000000000003,186.37
-BRD-K52506715,CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3Cc3ccc(Oc4ccccc4)cc3)O2)CC1,0.95827555,57189359,CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3Cc3ccc(Oc4ccccc4)cc3)O2)CC1,FCHIDXPGMXGYQM-QZQBRAAYSA-N,"2-[(3s,6ar,8r,10ar)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-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",54659594.0,509.288971348,2.752300000000001,74.71000000000001
-BRD-K28385010,O=C(O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1,1.051055997,57274031,O=C(O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1,JVBXXOACVQIGOP-BFJAYTPKSA-N,"2-[(3r,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",54658875.0,403.1101012639999,0.5983999999999998,113.37
-BRD-K21602323,CN(C)Cc1c(C(=O)N/N=C/c2ccncc2)nnn1-c1nonc1N,1.022889837,57280246,CN(C)Cc1c(C(=O)N/N=C/c2ccncc2)nnn1-c1nonc1N,ZTZBDBDECOTLLJ-UHFFFAOYSA-N,1-(4-aminofurazan-3-yl)-5-[(dimethylamino)methyl]-n-(4-pyridylmethyleneamino)triazole-4-carboxamide,1852551.0,356.14576975200004,-0.5469999999999995,153.24
-PENICILLAMINE ETHANOLAMINE SALT,CC(C)(S)[C@H](N)C(=O)O.NCCO,1.32625,57388965,CC(C)(S)[C@H](N)C(=O)O.NCCO,VFQYWICBKXXPNQ-AENDTGMFSA-N,2-aminoethanol;(2r)-2-amino-3-methyl-3-sulfanylbutanoic acid,168314458.0,210.103813436,-0.9558999999999992,109.57
-BRD-K55060522,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]3c3ccc(O)cc3)cc2)[C@@]12C(=O)Nc1ccc(I)cc12,1.29663675,57583965,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]3c3ccc(O)cc3)cc2)[C@@]12C(=O)Nc1ccc(I)cc12,YHFUFIQEHQLAIQ-DFLMRMHJSA-N,"prop-2-enyl (3r,3'r,4's,6'r,8's,8'as)-6'-[4-[2-[(3s,5s,6r,9s)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-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",23835396.0,1068.244256388,6.882000000000009,181.32
-BRD-K08941280,COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)Cc1ccccn1)C[C@@H](C)[C@@H](OC)CN(C)C2=O,0.951739308,57759368,COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)Cc1ccccn1)C[C@@H](C)[C@@H](OC)CN(C)C2=O,PYPDZGGBRRHRLK-IECBHUPTSA-N,"2-methoxy-n-[(5r,6r,9r)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide",54634017.0,512.263484872,2.2418000000000005,110.3
-BRD-K47334967,O/N=C/c1ccc2ccccc2c1,0.81189949,57878375,O/N=C/c1ccc2ccccc2c1,VJSUSMMBIMGSHW-UHFFFAOYSA-N,"2-naphthalenecarboxaldehyde, oxime",592789.0,171.068413908,2.647900000000001,32.59
-CEFACLOR,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,0.16026,58036391,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,QYIYFLOTGYLRGG-GPCCPHFNSA-N,cefaclor,51039.0,367.039354608,0.6213000000000004,112.73
-BRD-K60937363,O=C1N[C@@H](Cc2c[nH]c3ccccc23)COC(=O)[C@@H](Cc2ccc(F)cc2)CCC=CC[C@H]1CC(=O)N(CCO)Cc1ccccc1,1.342273838,58069474,O=C1N[C@@H](Cc2c[nH]c3ccccc23)COC(=O)[C@@H](Cc2ccc(F)cc2)CCC=CC[C@H]1CC(=O)N(CCO)Cc1ccccc1,DEUZULKBRNPPLN-VATRQPNGSA-N,,,639.3108496640001,5.503900000000007,111.73
-BRD-K67763615,Cc1cncc2cccc(S(=O)(=O)N3CC[C@H](N(C/C=C/c4ccc(Br)cc4)C/C=C/c4ccc(Br)cc4)C3)c12,0.882413605,58098526,Cc1cncc2cccc(S(=O)(=O)N3CC[C@H](N(C/C=C/c4ccc(Br)cc4)C/C=C/c4ccc(Br)cc4)C3)c12,NQNVLSZRUSOZNG-PMERELPUSA-N,,,679.050372432,7.560020000000007,53.510000000000005
-BRD-K54225801,O=C(C[C@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1,0.932537248,58121916,O=C(C[C@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1,CVHIZSVIEZMNNY-AQNXPRMDSA-N,"2-[(2r,5r,6r)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-n-(3-morpholin-4-ylpropyl)acetamide",54641659.0,434.252920188,-0.1225999999999971,113.02
-PYRIPROXYFEN,CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,1.2227,58195732,CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,NHDHVHZZCFYRSB-UHFFFAOYSA-N,pyriproxyfen,91753.0,321.136493468,4.720200000000004,40.58
-BRD-K82746043,CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1,1.090623635,58231740,CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1,JLYAXFNOILIKPP-KXQOOQHDSA-N,navitoclax,24978538.0,973.29550982,8.833200000000007,128.36
-BRD-A22111484,CC[C@@H](Sc1n[nH]c(=O)[nH]c1=O)C(=O)O,0.854347065,58264128,CC[C@@H](Sc1n[nH]c(=O)[nH]c1=O)C(=O)O,NSXPNTAFBWHZPH-GSVOUGTGSA-N,"(2r)-2-[(3,5-dioxo-2h-1,2,4-triazin-6-yl)sulfanyl]butanoic acid",1385858.0,231.031376768,-0.5865,115.91
-BRD-K50194621,Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)NC3CCCC3)ccc2n(C)c1=O,1.040489339,58319677,Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)NC3CCCC3)ccc2n(C)c1=O,LJGWZGUWSGZUNN-UHFFFAOYSA-N,"n~1~-cyclopentyl-n~3~-[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)sulfonyl]-beta-alaninamide",6622643.0,408.146740868,-0.0355999999999994,119.27
-BRD-K44066490,COc1cccc(-n2cc(C(=O)NO)nn2)c1,1.059647299,58352537,COc1cccc(-n2cc(C(=O)NO)nn2)c1,UAPSGECDKMUEOE-UHFFFAOYSA-N,n-hydroxy-1-(3-methoxyphenyl)triazole-4-carboxamide,135883006.0,234.07529018,0.3948999999999997,89.27
-BRD-K74341727,COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(F)cc2)O1,1.009633974,58388425,COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(F)cc2)O1,ADXBMBRYFBFALA-YCSHWKNNSA-N,"(3s,6ar,8s,10ar)-n-(4-fluorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54657655.0,501.227513964,2.6820000000000004,109.36
-AMPYZINE SULFATE,CN(C)c1cnccn1.O=S(=O)(O)O,1.02425,58444885,CN(C)c1cnccn1.O=S(=O)(O)O,JAFORFFJNCDPDP-UHFFFAOYSA-N,ampyzine sulfate,23482.0,221.047026832,-0.1101999999999997,103.62
-BRD-K58528081,C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1OC(=O)C[C@@H]1C(C(=O)OC)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\C,0.991605499,58454649,C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1OC(=O)C[C@@H]1C(C(=O)OC)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\C,RYELKSRCVWRMQX-LGVRTNKZSA-N,,,1072.3634967880002,-3.782399999999981,401.5700000000001
-BRD-K85172459,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccc(F)c3)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1,0.97112032,58630617,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)Oc2ncc(C#Cc3cccc(F)c3)cc2C1=O,JCDRBTRVGQSJOJ-OUDXUNEISA-N,"n-[[(2s,3s)-8-[2-(3-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-methyloxane-4-carboxamide",54628163.0,523.248249408,2.725600000000001,92.2
-BRD-K44613376,NC(=O)CN1C(=O)C(=O)c2cc(Cl)ccc21,0.966887089,58708491,NC(=O)CN1C(=O)C(=O)c2cc(Cl)ccc21,FCRIBMAHQQLAHJ-UHFFFAOYSA-N,"2-(5-chloro-2,3-dioxo-2,3-dihydro-1h-indol-1-yl)acetamide",18803070.0,238.014519764,0.3546000000000001,80.47
-BRD-K72773309,COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCC(F)(F)F)O[C@@H](CO)[C@@H]2O3)c1,0.976404784,58746170,COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCC(F)(F)F)O[C@@H](CO)[C@@H]2O3)c1,MZKZWNSKYYIKNG-LAKFJOCUSA-N,"2-[(1s,3r,4as,9ar)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-3-yl]-n-(2,2,2-trifluoroethyl)acetamide",54647542.0,530.1334567999999,2.559,123.19
-ISOSORBIDE DINITRATE,O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-],1.0904,58764540,O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-],MOYKHGMNXAOIAT-JGWLITMVSA-N,isosorbide dinitrate,6883.0,236.028065216,-1.0622000000000005,123.20000000000002
-BRD-K02972509,NC1=NN(c2ccccc2)C(=O)C1,0.520013735,58855924,NC1=NN(c2ccccc2)C(=O)C1,LPOVZHYARSAVIZ-UHFFFAOYSA-N,3-amino-1-phenyl-2-pyrazolin-5-one,77794.0,175.074561908,0.6955000000000002,58.69
-BRD-K19437554,CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@@H]1C,1.062464166,58879324,CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@@H]1C,MNMKHUSZJYICID-GCKMJXCFSA-N,"n-[(4r,7s,8s)-8-methoxy-4,7,10-trimethyl-5-(1-methylimidazol-4-yl)sulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]acetamide",54636264.0,507.2151547760001,1.5734000000000004,123.07
-BRD-K33491497,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCCO)ccc31)[C@H](c1ccccc1OCCO)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)NC[C@H](O)c1ccccc1,1.242968342,58981530,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCCO)ccc31)[C@H](c1ccccc1OCCO)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)NC[C@H](O)c1ccccc1,NJHPPGQGJGKHKI-NOKBGPLOSA-N,"2-methoxyethyl (3s,4r,6s,7s,8r,8ar)-5'-(4-hydroxybut-1-ynyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2r)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate",6730529.0,879.3367093880001,5.089900000000005,184.4
-ZIDOVUDINE [AZT],Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O,1.09705,59047210,Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O,HBOMLICNUCNMMY-UHFFFAOYSA-N,"1-[(2r,4r,5s)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione",5726.0,267.096753896,-0.1962800000000001,133.07999999999998
-SULFADIMETHOXINE,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,1.0435,59059194,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,ZZORFUFYDOWNEF-UHFFFAOYSA-N,sulfadimethoxine,5323.0,310.073575928,0.8768,116.43
-BRD-K64421712,C=CCOc1nc(NCC)nc(N(C)C)n1,0.903914449,59244443,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-K57050180,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,0.877730779,59283496,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,HNBFIRYNWWOTHM-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-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-(3-pyridinyl)acetamide",54619893.0,527.245392284,2.9489000000000014,100.04
-BRD-K83003151,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,1.01142842,59392207,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,ZSBOMTDTBDDKMP-OAHLLOKOSA-N,alogliptin,11450633.0,339.16952491200004,0.3944800000000006,97.05
-FTAXILIDE,Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O,1.03865,59450164,Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O,LLECMGGNFBKPRH-UHFFFAOYSA-N,ftaxilide,71895.0,269.10519334,3.253940000000001,66.4
-BRD-K26602240,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1,1.084239308,59501445,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1,VMZHRYOGDIMFNZ-UHFFFAOYSA-N,"n-(2-(5-benzyl-4-oxo-4,5-dihydro-1h-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-4-(morpholinosulfonyl)benzamide",41232045.0,522.168538932,1.0921999999999998,128.42
-BRD-K78662035,COc1ccc(N2CCn3c2nnc(C(=O)NCCO)c3=O)cc1,0.939930436,59669231,COc1ccc(N2CCn3c2nnc(C(=O)NCCO)c3=O)cc1,AIOIUHNCCBPDHI-UHFFFAOYSA-N,"n-(2-hydroxyethyl)-8-(4-methoxyphenyl)-4-oxo-4,6,7,8-tetrahydroimidazo[2,1-c][1,2,4]triazine-3-carboxamide",16861169.0,331.128054024,-0.4793,109.58
-DURMILLONE,COc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2c2c1OC(C)(C)C=C2,1.21725,59719187,COc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2c2c1OC(C)(C)C=C2,SQBVRNCDBATODN-UHFFFAOYSA-N,durmillone,12309400.0,378.110338296,4.381500000000004,67.13000000000001
-MARBOFLOXACIN,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1,0.145085,59783003,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1,BPFYOAJNDMUVBL-UHFFFAOYSA-N,marbofloxacin,60651.0,362.139033308,0.5083000000000002,78.25
-UBIDECARENONE [5mM],COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O,1.02193,59823459,COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O,ACTIUHUUMQJHFO-UHFFFAOYSA-N,coq10;ubiquinone-10,1156.0,862.68391136,17.853899999999975,52.6
-BRD-K10493225,Nc1cccc(C2=NCCN2)c1,1.04208706,59850895,Nc1cccc(C2=NCCN2)c1,HCJAVYDERMMIDO-UHFFFAOYSA-N,"3-(4,5-dihydro-1h-imidazol-2-yl)aniline",414213.0,161.095297352,0.6185999999999998,50.41
-BRD-K31119913,CSC(=N)Nc1csc(C(F)(F)F)c1-c1ccccc1,0.953076915,59918841,CSC(=N)Nc1csc(C(F)(F)F)c1-c1ccccc1,APCLOCXUPCHFCM-UHFFFAOYSA-N,methyl n'-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]carbamimidothioate,2740328.0,316.031575012,5.143570000000002,35.88
-BRD-K08071427,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2F)O1)N[C@@H]1CCN(Cc2ccccc2)C1,1.036544631,60011731,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2F)O1)N[C@@H]1CCN(Cc2ccccc2)C1,SYGGXHBJBPLYDK-HBIHQYLVSA-N,"2-[(3s,6as,8s,10as)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-[(3r)-1-benzylpyrrolidin-3-yl]acetamide",54659884.0,511.284634916,2.7158,74.27
-BRD-K73255532,CN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1,1.10430023,60136993,CN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1,DEYLVDCFTICBTB-WCBMZHEXSA-N,"rac-(2r,3r)-1-methyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid",671220.0,220.084792244,0.6856,70.5
-BRD-K79829201,CN(C)CCCNC(=O)C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1,1.023648975,60333645,CN(C)CCCNC(=O)C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1,ISYSKPLJKWXOBQ-CGTJXYLNSA-N,"2-[(2s,3r,6r)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-6-yl]-n-[3-(dimethylamino)propyl]acetamide",54639772.0,411.182792028,0.1074000000000033,107.97
-PINDOLOL,CC(C)NCC(O)COc1cccc2[nH]ccc12,1.05545,60546287,CC(C)NCC(O)COc1cccc2[nH]ccc12,JZQKKSLKJUAGIC-UHFFFAOYSA-N,pindolol,4828.0,248.15247788,1.9055999999999995,57.28
-BRD-K92265771,O=C(CN1CCOCC1)N[C@@H]1CC[C@@H](CCn2cc(C3CCCC3)nn2)O[C@H]1CO,0.975311877,60838583,O=C(CN1CCOCC1)N[C@@H]1CC[C@@H](CCn2cc(C3CCCC3)nn2)O[C@H]1CO,OZJMNVHGPSQGCB-NSHGMRRFSA-N,"n-[(2r,3r,6s)-6-[2-(4-cyclopentyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-morpholin-4-ylacetamide",71759993.0,421.2689046,0.6827000000000021,101.74
-BRD-K80971603,COc1ccccc1S(=O)(=O)N(C)C[C@@H]1Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C,1.030984485,60934547,COc1ccccc1S(=O)(=O)N(C)C[C@@H]1Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C,BZNONRSXBFUREU-HFZPWKHCSA-N,"1-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-2-[[(2-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea",46907800.0,646.246120556,5.033200000000004,137.51
-BRD-K12868556,O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2,0.968950712,61209939,O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2,ZUSAVEKAEPAMKG-BKVCSMAQSA-N,"n-[(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][1]benzofuran-6-yl]-2-pyridin-4-ylacetamide",54646299.0,513.2263710919999,3.232200000000001,100.99
-BRD-K75868973,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCCO)ccc31)[C@H](C(=O)NC[C@H](O)c1ccccc1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1,0.984080931,61246667,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCCO)ccc31)[C@H](C(=O)NC[C@H](O)c1ccccc1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1,BLVUCVYRFKXCMS-SPNAVKMVSA-N,"2-methoxyethyl (3r,4s,6r,7r,8s,8as)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-8-[[(2r)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate",6732069.0,835.3104946399999,5.424400000000005,175.17000000000002
-DICUMAROL,O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O,1.05375,61468552,O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O,DOBMPNYZJYQDGZ-UHFFFAOYSA-N,dicumarol,54676038.0,336.063388104,2.9014000000000006,100.88
-BRD-A95252549,NC(=O)C(C(N)=O)[C@H]1CCS(=O)(=O)C1,1.075015704,61546255,NC(=O)C(C(N)=O)[C@H]1CCS(=O)(=O)C1,CDFRCKQCUOMKER-BYPYZUCNSA-N,"2-[(3r)-1,1-dioxothiolan-3-yl]propanediamide",7073543.0,220.051777864,-1.992099999999999,120.32
-BRD-K72141371,O=C1c2ccccc2[C@@]2(Cc3ccccc3N(CCN3CCOCC3)C2=O)[C@H](c2ccc(CO)cc2)N1Cc1ccccc1Cl,0.952227965,61621201,O=C1c2ccccc2[C@@]2(Cc3ccccc3N(CCN3CCOCC3)C2=O)[C@H](c2ccc(CO)cc2)N1Cc1ccccc1Cl,LGTBALRFBQUXSP-UNVMMQEESA-N,"(3s,4s)-2-[(2-chlorophenyl)methyl]-3-[4-(hydroxymethyl)phenyl]-1'-(2-morpholin-4-ylethyl)spiro[3h-isoquinoline-4,3'-4h-quinoline]-1,2'-dione",44511194.0,621.2394343119998,5.388900000000007,73.32
-BRD-K82564213,CC(=O)N1CCN(CC(N)=S)CC1,1.06163707,61624714,CC(=O)N1CCN(CC(N)=S)CC1,DYHQKCDHXMBJJV-UHFFFAOYSA-N,(4-acetylpiperazin-1-yl)ethanethioamide,24705741.0,201.0935831,-0.563399999999999,49.57000000000001
-PHENYTOIN SODIUM,O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1.[Na+],1.02139,61793791,O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1.[Na+],FJPYVLNWWICYDW-UHFFFAOYSA-M,phenytoin sodium,657302.0,274.07182187200004,-0.4423000000000005,60.27
-BRD-K54424352,COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO,0.95118066,62017816,COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO,OIFSUGNMWMWWCG-XYJFISCASA-N,"n-[(2s,3s,6r)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2h-pyran-3-yl]-2-methoxybenzenesulfonamide",54643903.0,439.177706648,-0.1778999999999981,108.41
-BRD-K25661608,S=C(Nc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,0.589721056,62078824,S=C(Nc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,QYEYWBMZRCNLOE-UHFFFAOYSA-N,"1-dibenzo[b,d]furan-3-yl-3-phenylthiourea",2355986.0,318.082684068,5.394900000000003,37.2
-BRD-K67408816,O=C(CN1CCOCC1)NCC[C@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1,1.068815504,62192636,O=C(CN1CCOCC1)NCC[C@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1,CAYTZIHCJIWWNW-QYZOEREBSA-N,"n-[(2r,3s,6r)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide",54640010.0,420.237270124,-0.512699999999995,113.02
-PROTIRELIN,NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1,1.14475,62280381,NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1,XNSAINXGIQZQOO-UHFFFAOYSA-N,1-{3-imidazol-5-yl-2-[(5-oxopyrrolidin-2-yl)carbonylamino]propanoyl}pyrrolidin e-2-carboxamide,32281.0,362.170253184,-1.808099999999996,150.28
-BRD-A97957318,COc1cc(C[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@@H]2CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O,0.99172151,62425191,COc1cc(C[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@@H]2CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O,PVTQSROCPUXIGT-UGLNFBOYSA-N,,,522.2101119079998,0.4778999999999991,167.53
-BRD-K90294313,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12,1.137803516,62438211,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12,XVJRXGRWNAMAGP-ZYLNGJIFSA-N,"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-methyl-3-(1-naphthalenyl)urea",44485759.0,508.279803632,3.119700000000001,112.82
-BRD-K97468443,O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccn1,1.115324768,62451039,O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccn1,FEEKZGTVSGSFLP-UTMJBXDJSA-N,"n-[(1r,3s,4ar,9as)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide",54646255.0,517.184900204,2.7635000000000005,128.24
-SUCRALOSE,OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl,0.92318,62529873,OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl,BAQAVOSOZGMPRM-QBMZZYIRSA-N,sucralose,71485.0,396.014550608,-1.6561000000000003,128.84
-ERDOSTEINE,O=C(O)CSCC(=O)NC1CCSC1=O,0.98119,62598162,O=C(O)CSCC(=O)NC1CCSC1=O,QGFORSXNKQLDNO-UHFFFAOYSA-N,erdosteine,65632.0,249.012949832,-0.0474999999999998,83.47
-SULOCTIDIL,CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1,0.364025,62621066,CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1,BFCDFTHTSVTWOG-UHFFFAOYSA-N,1-(4-isopropylthiophenyl)-2-n-octylaminopropanol,5354.0,337.24393574000004,5.559100000000006,32.26
-BRD-K35929302,O=C(C[C@H]1C=C[C@@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)NCCN1CCCC1,1.03624611,62909179,O=C(C[C@H]1C=C[C@@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)NCCN1CCCC1,NACLGKNIFVCEKZ-QRVBRYPASA-N,"3-fluoro-n-[(2r,3r,6s)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-3,6-dihydro-2h-pyran-3-yl]benzamide",54641569.0,405.206384596,0.8421000000000003,90.9
-PIPERIC ACID,O=C(O)/C=C/C=C/c1ccc2c(c1)OCO2,1.11005,62912568,O=C(O)/C=C/C=C/c1ccc2c(c1)OCO2,RHBGITBPARBDPH-UHFFFAOYSA-N,"5-(1,3-benzodioxol-5-yl)-2,4-pentadienoic acid",94305.0,218.0579088,2.0693,55.760000000000005
-BRD-K41202439,CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@H]1C,1.08962479,62922412,CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@H]1C,UCVSNTHCJARTNZ-GOHWNWGWSA-N,"n-[(5r,6r,9s)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide",54634108.0,573.242118472,3.366200000000001,106.0
-BETULIN,C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,0.818025,62998674,C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,FVWJYYTZTCVBKE-UFGVEXIASA-N,"(1r,3as,5ar,5br,9s,11ar,13ar)-3a-(hydroxymethyl)-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]chrysen-9-ol",6708702.0,442.38108084,6.997200000000009,40.46
-METHSUXIMIDE,CN1C(=O)CC(C)(c2ccccc2)C1=O,0.961875,63118944,CN1C(=O)CC(C)(c2ccccc2)C1=O,AJXPJJZHWIXJCJ-UHFFFAOYSA-N,methsuximide,6476.0,203.094628656,1.333,37.38
-BRD-K06828208,CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C,0.95735096,63196104,CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C,ADDASBZDJGCFMF-IEGUWTFLSA-N,"n-[(4s,7r,8s)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-1-methylimidazole-4-sulfonamide",54636381.0,519.251540284,2.4369,106.0
-BRD-K45232695,Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NC4CCC4)CC[C@@H]32)c1,0.905564213,63219924,Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NC4CCC4)CC[C@@H]32)c1,NAEQOCZSBAKNBS-VVLHAWIVSA-N,"2-[(3s,6as,8r,10as)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-cyclobutylacetamide",54659049.0,442.18860568,-0.223099999999998,122.99
-BRD-K18341751,CCOc1ccc(/C=C/C(=O)Sc2ccc(Cl)cc2)cc1,1.471748364,63292914,CCOc1ccc(/C=C/C(=O)Sc2ccc(Cl)cc2)cc1,SLPQOTDLSRIWMG-UHFFFAOYSA-N,s-(4-chlorophenyl) 3-(4-ethoxyphenyl)prop-2-enethioate,678954.0,318.04812840000005,5.070800000000004,26.3
-BRD-K23435071,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1,0.899016899,63384439,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1,RQYBFYGSSBUGKH-ODAXIHTASA-N,"(3r,6ar,8r,10ar)-n-(3-fluorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54659429.0,508.269713124,1.1955000000000011,112.6
-BRD-A55469827,Cc1ccccc1OC[C@@H](O)CO,1.082304835,63423115,Cc1ccccc1OC[C@@H](O)CO,JWDYCNIAQWPBHD-VIFPVBQESA-N,ac1oc2fo,6931199.0,182.094294308,0.7270199999999998,49.69
-"2',2'-BISEPIGALLOCATECHIN DIGALLATE",O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1-c1c([C@H]2Oc3cc(O)cc(O)c3C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c(O)c1O)c1cc(O)c(O)c(O)c1,1.01075,63513903,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1-c1c([C@H]2Oc3cc(O)cc(O)c3C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c(O)c1O)c1cc(O)c(O)c(O)c1,YUULFXAQUWEYNP-GXAWFILRSA-N,theasinensin a,442543.0,914.1541727280004,4.446800000000015,394.74000000000007
-BRD-A53296528,Cc1ccc(S(=O)(=O)C[C@H](C)N2CCOCC2)c(S(=O)(=O)C[C@@H](C)N2CCOCC2)c1,1.094155056,63642475,Cc1ccc(S(=O)(=O)C[C@H](C)N2CCOCC2)c(S(=O)(=O)C[C@@H](C)N2CCOCC2)c1,BUGJLXGPMABGLC-RBUKOAKNSA-N,4-[(2s)-1-[4-methyl-2-[(2r)-2-morpholin-4-ylpropyl]sulfonylphenyl]sulfonylpropan-2-yl]morpholine,1330425.0,474.185828808,0.983820000000002,93.22
-ACETAZOLAMIDE,CC(=O)Nc1nnc(S(N)(=O)=O)s1,1.007565,63743403,CC(=O)Nc1nnc(S(N)(=O)=O)s1,BZKPWHYZMXOIDC-UHFFFAOYSA-N,acetazolamide,1986.0,221.988132052,-0.8561000000000003,115.04
-BRD-K45076286,O=C(C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NC1CCCCC1,1.063374,63772102,O=C(C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NC1CCCCC1,DQIDKWUHVOLFRC-KSZLIROESA-N,"n-cyclohexyl-2-[(2r,3r,6r)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2h-pyran-6-yl]acetamide",54640384.0,395.242021156,-0.0416999999999976,100.13
-TRIMIPRAMINE MALEATE,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21.O=C(O)/C=C\C(=O)O,0.9655,63824604,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21.O=C(O)/C=C\C(=O)O,YDGHCKHAXOUQOS-UHFFFAOYSA-N,rhotrimine; sapilent; surmontil,114766.0,410.2205574399999,3.8328000000000015,81.08
-DONEPEZIL HYDROCHLORIDE,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl,0.16131,64078198,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl,XWAIAVWHZJNZQQ-UHFFFAOYSA-N,donepezil hydrochloride,5741.0,415.1914215,4.782900000000006,38.77
-BRD-A41640744,COc1ccc([C@H]([C@H](Cc2ccccc2)OC(C)=O)N(C/C=C\[C@@H](O)c2ccccc2)[C@@H](Cc2ccccc2)C(OC)OC)cc1,1.220498685,64154712,COc1ccc([C@H]([C@H](Cc2ccccc2)OC(C)=O)N(C/C=C\[C@@H](O)c2ccccc2)[C@@H](Cc2ccccc2)C(OC)OC)cc1,JIZJJCSHSUFFGD-WCTYMAGYSA-N,,,623.32468816,6.732700000000008,77.46000000000001
-BRD-K55096910,COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1,1.128984341,64173014,COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1,KWSIQJUNYMMCTB-UHFFFAOYSA-N,"2,2'-[1,4-naphthalenediylbis[(4-methoxyphenylsulfonyl)imino]]bisacetic acid",73330369.0,614.1028870319999,3.416800000000001,167.82
-BRD-K76760292,COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1,0.945414562,64203720,COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1,VRGVSGBQMQXRTJ-NHAYFPRASA-N,"(3r,6as,8s,10as)-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",54658284.0,465.211114952,0.7092000000000013,127.82
-BRD-K02757264,O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCC(Cc2ccccc2)CC1,0.750141976,64203919,O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCC(Cc2ccccc2)CC1,DIJDXEWYCGKGMN-VJTSUQJLSA-N,"n-[(2r,3s,6s)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-3-yl]-4-fluorobenzenesulfonamide",54643646.0,502.193771312,2.6599000000000013,95.94
-BRD-K87648214,O=C(c1ccc(F)cc1)N1c2ccccc2C=Cc2ccccc21,0.924475537,64204936,O=C(c1ccc(F)cc1)N1c2ccccc2C=Cc2ccccc21,UKJBFNKZTDPKSO-UHFFFAOYSA-N,"5h-dibenzo[b,f]azepin-5-yl(4-fluorophenyl)methanone",746980.0,315.105942288,5.288000000000004,20.31
-MEPHENYTOIN,CCC1(c2ccccc2)NC(=O)N(C)C1=O,1.2471,64340083,CCC1(c2ccccc2)NC(=O)N(C)C1=O,GMHKMTDVRCWUDX-UHFFFAOYSA-N,mephenytoin,4060.0,218.105527688,1.4735000000000005,49.41
-BRD-K15562824,C1=C(c2ccccc2)CC(c2ccccc2)=NN=C1c1ccccc1,1.061869626,64407781,C1=C(c2ccccc2)CC(c2ccccc2)=NN=C1c1ccccc1,NCJIYZKOKVSKDJ-UHFFFAOYSA-N,"3,5,7-triphenyl-4h-1,2-diazepine",613116.0,322.146998576,5.367300000000005,24.72
-BRD-K11585276,O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCC(F)(F)F,1.112500144,64525259,O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCC(F)(F)F,DPFZSMGFOOTGQF-JLGOVJKGSA-N,"2-[(1r,3r,4as,9ar)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b][1]benzofuran-3-yl]-n-(2,2,2-trifluoroethyl)acetamide",54648403.0,518.113470304,2.6895000000000007,113.96
-BRD-K37949327,CC(O)(P(=O)(O)O)P(=O)(O)O,1.049996465,64548714,CC(O)(P(=O)(O)O)P(=O)(O)O,DBVJJBKOTRCVKF-UHFFFAOYSA-N,etidronic acid,3305.0,205.974525856,-0.9922000000000002,135.29000000000002
-BRD-K00818265,CC1CCN(S(=O)(=O)c2c[nH]cn2)CC1,0.965261892,64807989,CC1CCN(S(=O)(=O)c2c[nH]cn2)CC1,OBDAWSZQROSJMS-UHFFFAOYSA-N,1-(1h-imidazol-5-ylsulfonyl)-4-methylpiperidine,6621960.0,229.08849772,0.8303000000000003,66.06
-BRD-K33304393,NC(=O)c1nnn(Cc2ccccc2)c1N,0.962871184,64833104,NC(=O)c1nnn(Cc2ccccc2)c1N,SPSJTSUTONSWEX-UHFFFAOYSA-N,"5-amino-1-benzyl-1h-1,2,3-triazole-4-carboxamide",225435.0,217.096359972,0.0074999999999992,99.82
-CYSTEINE HYDROCHLORIDE,Cl.NC(CS)C(=O)O,0.89952,64915947,Cl.NC(CS)C(=O)O,IFQSXNOEEPCSLW-UHFFFAOYSA-N,"dl-cysteine, hydrochloride",25150.0,156.996427176,-0.2501,63.32000000000001
-ZAPRINAST,CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1,1.007025,65072741,CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1,REZGGXNDEMKIQB-UHFFFAOYSA-N,zaprinast,135399235.0,271.10692465600005,1.497,96.54999999999998
-BRD-K16368909,O=C(NC1CC1)[C@@H]1c2ccccc2C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(CO)cc1,0.859660701,65780785,O=C(NC1CC1)[C@@H]1c2ccccc2C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(CO)cc1,BFWUIMYZJPDPDR-RPBOFIJWSA-N,"(3r,4r)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-n-cyclopropyl-3-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide",24003375.0,562.169111948,5.976000000000005,69.64
-RABEPRAZOLE SODIUM,COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C.[Na+],1.26995,65916492,COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C.[Na+],KRCQSTCYZUOBHN-UHFFFAOYSA-N,rabeprazole sodium,14720269.0,381.11230678,-0.3774799999999989,75.41
-BRD-K20100534,O=C(CN1CCOCC1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1,1.091522122,66064386,O=C(CN1CCOCC1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1,GSQYQSMPSCYPFS-NEWSRXKRSA-N,"n-[2-[(2r,5s,6r)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide",54643358.0,475.1543843599999,0.3653000000000022,117.20000000000002
-MESOTRIONE,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1,0.99189,66174623,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1,KPUREKXXPHOJQT-UHFFFAOYSA-N,mesotrione,175967.0,339.041272756,1.1193000000000002,128.49
-BRD-A49481607,O=C(O)C[C@H]1Oc2ccccc2NC1=O,1.150562633,66448835,O=C(O)C[C@H]1Oc2ccccc2NC1=O,GBWCBWJRILQTBI-MRVPVSSYSA-N,"2-[(2r)-3-oxo-4h-1,4-benzoxazin-2-yl]acetic acid",7067559.0,207.053157768,0.8608,75.63
-BRD-K52239798,O=C(Nc1nn[nH]n1)C1CCCCC1,0.989684518,66579807,O=C(Nc1nn[nH]n1)C1CCCCC1,PBCORYRBSZRUEG-UHFFFAOYSA-N,n-(2h-tetrazol-5-yl)cyclohexanecarboxamide,674138.0,195.112010036,0.718499999999999,83.56
-BRD-K71964750,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)C1CCC1,1.056895667,66663120,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-OUDXUNEISA-N,"4-[(4s,5s)-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",54618966.0,557.255956968,3.0825000000000014,107.46
-METHYSERGIDE MALEATE,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O,1.22985,66818330,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O,LWYXFDXUMVEZKS-MZAYEULESA-N,"(6ar,9r)-n-((s)-1-hydroxybutan-2-yl)-4,7-dimethyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide maleate",108224.0,469.221285712,1.6468999999999996,132.1
-BRD-K55831743,O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2,0.954033441,66828541,O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2,UEBBFDAUYMCGAV-NCIXCNSDSA-N,"2-[(1s,3s,4as,9ar)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b][1]benzofuran-3-yl]-n-(1,3-benzodioxol-5-ylmethyl)acetamide",54646807.0,531.2005502679999,2.6924,128.24
-BRD-K37599533,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CCCC3)cnc2O[C@H]1CN(C)C(=O)Cc1ccccn1,1.129415726,66848399,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CCCC3)cnc2O[C@H]1CN(C)C(=O)Cc1ccccn1,LFSDCFZUPWMBHZ-WOVHNISZSA-N,"n-[[(2r,3s)-8-(2-cyclopentylethynyl)-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-pyridin-2-ylacetamide",46903560.0,504.273655632,2.9395000000000016,95.86
-BRD-K99124961,O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)N1CCC(Cc2ccccc2)CC1,0.855201531,66877779,O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)N1CCC(Cc2ccccc2)CC1,DIJDXEWYCGKGMN-QLBJFCOMSA-N,"n-[(2s,3r,6s)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-3-yl]-4-fluorobenzenesulfonamide",54643647.0,502.193771312,2.6599000000000013,95.94
-BRD-K04615352,O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2ccccc2c1,0.983496667,67043981,O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2ccccc2c1,QRZYHVJTURZZNN-UHFFFAOYSA-N,n-[3-(trifluoromethyl)phenyl]-2-naphthamide,3318523.0,315.087098664,5.110900000000003,29.1
-DICYCLOMINE HYDROCHLORIDE,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1.Cl,0.950835,67079523,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1.Cl,GUBNMFJOJGDCEL-UHFFFAOYSA-N,dicyclomine hydrochloride,441344.0,345.243457072,4.824000000000006,29.54
-BRD-K82383470,CCc1ccc(Nc2c3c(nc4ccccc24)CCCC3)cc1,0.521309089,67141155,CCc1ccc(Nc2c3c(nc4ccccc24)CCCC3)cc1,YTSWUXQPOLANJR-UHFFFAOYSA-N,"n-(4-ethylphenyl)-1,2,3,4-tetrahydroacridin-9-amine",6622118.0,302.178298704,5.419600000000004,24.92
-BRD-K49352716,O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)N1CCC(Cc2ccccc2)CC1,0.637053619,67143954,O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)N1CCC(Cc2ccccc2)CC1,DIJDXEWYCGKGMN-PZUNEJSGSA-N,"n-[(2s,3s,6s)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-3-yl]-4-fluorobenzenesulfonamide",54643651.0,502.193771312,2.6599000000000013,95.94
-BRD-K28681963,C=C[C@H]1CCC=C2C(=O)CCC[C@@H]21,0.877148527,67224878,C=C[C@H]1CCC=C2C(=O)CCC[C@@H]21,HTWRPIFGQFRZGV-VHSXEESVSA-N,"(4ar,5r)-5-ethenyl-3,4,4a,5,6,7-hexahydro-2h-naphthalen-1-one",24867796.0,176.120115132,2.878000000000002,17.07
-PANTOPRAZOLE,COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,1.1083,67263986,COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,IQPSEEYGBUAQFF-UHFFFAOYSA-N,pantoprazole,4679.0,383.0751334,2.8843000000000005,86.33
-BRD-K44777226,COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCc4ccccn4)O[C@H](CO)[C@H]2O3)cc1,1.042360281,67442644,COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCc4ccccn4)O[C@H](CO)[C@H]2O3)cc1,FWDZHOQSJMEDFJ-UFUIAINPSA-N,"2-[(1r,3r,4ar,9as)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-3-yl]-n-(2-pyridinylmethyl)acetamide",54646239.0,518.21653468,3.435100000000001,131.04000000000002
-BENZOYL PEROXIDE,O=C(OOC(=O)c1ccccc1)c1ccccc1,0.97416,67677248,O=C(OOC(=O)c1ccccc1)c1ccccc1,OMPJBNCRMGITSC-UHFFFAOYSA-N,benzoyl peroxide,7187.0,242.0579088,2.615400000000001,52.6
-BRD-K65064613,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C1=O,1.060690107,67713137,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2O[C@H]1CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2,JOWFOMWMBJRPSY-CBUPUIKESA-N,"1-[(2r,3r)-2-[[3,4-dihydro-2h-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea",46912152.0,688.2566852399999,5.185900000000004,146.74
-BRD-K07678613,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1,0.922867514,67760261,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1,JHVMXPAASGDEJW-AXHZCLLHSA-N,"n-[[(4s,5s)-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",54619946.0,516.240641252,2.9509000000000007,112.93
-BRD-K54924179,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCCO)ccc31)[C@H](c1ccccc1OCCO)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCc2cc(OC)c(OC)cc2C1,1.17831368,67973789,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCCO)ccc31)[C@H](c1ccccc1OCCO)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCc2cc(OC)c(OC)cc2C1,DERJRVSXNCESRO-MEYHKHAOSA-N,"2-methoxyethyl (3s,4r,6s,7s,8r,8ar)-8-(6,7-dimethoxy-3,4-dihydro-1h-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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",6730549.0,935.3629241360002,5.842200000000006,173.84
-BRD-K31250854,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2cc(C#Cc3ccc(F)cc3)ccc2S1(=O)=O,1.124768751,68414343,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,TWHFELXNCFYGHT-PHVLTXCSSA-N,"4-fluoro-n-[[(4r,5s)-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-methylbenzenesulfonamide",54626443.0,604.1513351200001,3.453900000000002,104.22
-BRD-K12630395,Cc1nccc2c1[nH]c1ccccc12,0.531537647,68441763,Cc1nccc2c1[nH]c1ccccc12,PSFDQSOCUJVVGF-UHFFFAOYSA-N,harman,5281404.0,182.08439832,3.0245200000000008,28.68
-BENOXINATE HYDROCHLORIDE,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.Cl,0.86782,68777855,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.Cl,PRGUDWLMFLCODA-UHFFFAOYSA-N,4-amino-3-butoxybenzoic acid 2-(diethylamino)ethyl ester hydrochloride,22304.0,344.18667046800005,3.368100000000001,64.79
-BRD-K30649892,COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.208951731,68927846,COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,ZCWARIVHRGPGGB-ZYLNGJIFSA-N,"(2s)-2-[(4s,5s)-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",54621829.0,504.209421376,2.724200000000002,79.31
-BRD-M72775886,CCCCc1nc2ccccc2c(N)c1CC.O=C1O[C@H]([C@H](O)CO)[C@@H](O)C1=O,0.852507408,69028076,CCCCc1nc2ccccc2c(N)c1CC.O=C1O[C@H]([C@H](O)CO)[C@@H](O)C1=O,AUQBEIKNZZPQOY-YCWRKXBNSA-N,,,404.1947366159999,0.917,142.97
-BRD-K13781734,COc1ccc(C#Cc2ccc3c(c2)O[C@H](CN(C)S(=O)(=O)c2ccccc2F)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1,1.115370664,69187384,COc1ccc(C#Cc2ccc3c(c2)O[C@H](CN(C)S(=O)(=O)c2ccccc2F)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1,YGCNTAWRLGQTMN-DQCZWYHMSA-N,"2-fluoro-n-[[(4r,5s)-2-[(2r)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n-methylbenzenesulfonamide",51358838.0,616.171321616,3.323400000000002,113.45
-BRD-K25417311,Nc1ccc(-n2cnnn2)cc1,0.948465556,69361426,Nc1ccc(-n2cnnn2)cc1,JRRAUWWVBVECPY-UHFFFAOYSA-N,"4-(1h-1,2,3,4-tetrazol-1-yl)aniline",571640.0,161.070145224,0.2444999999999997,69.62
-ROBUSTIC ACID,COc1ccc(-c2c(O)c3c(OC)c4c(cc3oc2=O)OC(C)(C)C=C4)cc1,0.964705,69552280,COc1ccc(-c2c(O)c3c(OC)c4c(cc3oc2=O)OC(C)(C)C=C4)cc1,MBZKDBQDALOSRP-UHFFFAOYSA-N,robustic acid,54677407.0,380.12598836,4.367000000000004,78.13000000000001
-SOLANESOL,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO,1.18485,69621104,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO,AFPLNGZPBSKHHQ-UHFFFAOYSA-N,"3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol",83218.0,630.573966988,14.756899999999964,20.23
-AMOXICILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,1.076265,70104791,CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,LSQZJLSUYDQPKJ-BBGACYKPSA-N,"amoxicillin, l-",32324.0,365.104541708,0.0237000000000004,132.96
-BRD-K95595243,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCn3cc(CCO)nn3)O[C@]3(C(=O)N(Cc4ccc(N5C(=O)c6cccc7cccc5c67)cc4)c4ccccc43)[C@H]2C)cc1,1.177480267,70201436,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCn3cc(CCO)nn3)O[C@]3(C(=O)N(Cc4ccc(N5C(=O)c6cccc7cccc5c67)cc4)c4ccccc43)[C@H]2C)cc1,JOYPQXNBOJKITH-WOBAXTEBSA-N,"(3r,3'r,4's,5'r)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one",23777100.0,763.31899607,7.119700000000009,110.01999999999998
-BRD-K70148902,CN(C)CC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO,0.933278774,70372061,CN(C)CC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO,HAYHGVRNUREYAI-BBWFWOEESA-N,"2-[(2r,3r,6r)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-6-yl]-n-[2-(1-piperidinyl)ethyl]acetamide",54639993.0,382.25800556799993,-0.6590999999999969,94.14
-BRD-K97854990,COc1cccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NC3CCC3)O[C@@H]2CO)c1,1.069072154,70383473,COc1cccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NC3CCC3)O[C@@H]2CO)c1,UPNRBJUYILMSJP-CGTJXYLNSA-N,"n-cyclobutyl-2-[(2s,3r,6r)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2h-pyran-6-yl]acetamide",54642356.0,410.151157552,0.7168000000000003,113.96
-BRD-K13675703,COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3)[C@H](C(=O)N3CCc4cc(OC)c(OC)cc4C3)[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@@H]2c2ccccc2OCCO)cc1,1.222372669,70569467,COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3)[C@H](C(=O)N3CCc4cc(OC)c(OC)cc4C3)[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@@H]2c2ccccc2OCCO)cc1,WOWIUVPMWBOFFG-FAPFDUBTSA-N,"(3r,3'r,4's,6'r,8's,8'as)-8'-(6,7-dimethoxy-3,4-dihydro-1h-isoquinoline-2-carbonyl)-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione",6729566.0,895.346880148,7.339200000000009,136.10000000000002
-ACAMPROSATE CALCIUM,CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2],1.13355,70624773,CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2],BUVGWDNTAWHSKI-UHFFFAOYSA-L,acamprosate calcium,155434.0,400.0286985799999,-2.265199999999996,172.6
-BRD-A74457435,C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)[C@@H]1CC3)[C@@H](C)C(=O)O,1.467590111,70717544,C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)[C@@H]1CC3)[C@@H](C)C(=O)O,HMOMGSPWDYKCAH-YOCPHHQVSA-N,"(2r,6r)-6-[(3r,5r,10s,12s,13r,14s,17r)-3-(2-carboxyacetyl)oxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid",163079739.0,572.3713040039999,6.786200000000006,121.13
-BRD-K35185298,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1,0.830921559,71032906,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",54628151.0,516.1293552559999,3.256400000000002,87.15
-ENILCONAZOLE SULFATE,C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl.O=S(=O)(O)O,0.829345,71045503,C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl.O=S(=O)(O)O,XVTXMTOYQVRHSK-UHFFFAOYSA-N,imazalil sulfate,173636.0,394.0156979719998,3.4810000000000016,101.65
-BRD-K30726339,NCCSC12CC3CC(CC(C3)C1)C2,0.89917796,71163735,NCCSC12CC3CC(CC(C3)C1)C2,OZPHISPFLDEVDS-UHFFFAOYSA-N,2-(adamantan-1-ylthio)ethanamine,303799.0,211.139470672,2.647100000000001,26.02
-BRD-K05911305,NC(=O)CSCC(=O)Nc1ccccc1F,0.986753823,71309201,NC(=O)CSCC(=O)Nc1ccccc1F,IFURFBUWMMMGKW-UHFFFAOYSA-N,2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide,1247815.0,242.052526812,0.9826999999999996,72.19
-ROPINIROLE HYDROCHLORIDE,CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl,1.040685,71316659,CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl,XDXHAEQXIBQUEZ-UHFFFAOYSA-N,ropinirole hydrochloride,68727.0,296.16554110000004,3.2675000000000023,32.34
-TROSPIUM CHLORIDE,O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-],1.133,71335410,O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-],RVCSYOQWLPPAOA-UHFFFAOYSA-M,"8-benziloyloxy-6,10-ethano-5-azoniaspiro(4.5)decane chloride",107979.0,427.1914215,0.7737000000000009,46.53
-BRD-K13079064,O=CN1CCN(C(=O)c2ccccc2)CC1,1.084432444,71346880,O=CN1CCN(C(=O)c2ccccc2)CC1,JBDXTNLTELFZEP-UHFFFAOYSA-N,4-benzoyl-1-piperazinecarboxaldehyde,677158.0,218.105527688,0.6007999999999996,40.620000000000005
-BRD-K01826855,COc1ccc(C[C@@H](N)C(=O)N[C@H]2[C@@H](CO)O[C@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1,0.231799953,71559496,COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@@H](O)[C@@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1,RXWNCPJZOCPEPQ-CEWKBCSRSA-N,,,471.2230170280001,-0.7936999999999972,160.88
-CLOFAZIMINE,CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,1.04505,71593568,CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,WDQPAMHFFCXSNU-UHFFFAOYSA-N,clofazimine,2794.0,472.122152064,7.489800000000005,42.21
-BRD-K00248931,CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCc3ccc4c(c3)OCO4)CC[C@@H]21,1.025780362,71721015,CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCc3ccc4c(c3)OCO4)CC[C@@H]21,JZWHDUCFLDKMHA-MYIHVTGJSA-N,"n-[(2s,4as,12ar)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide",54654596.0,565.2424150799999,2.867500000000001,124.66000000000004
-AMSACRINE,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,0.829555,71734936,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,XCPGHVQEEXUHNC-UHFFFAOYSA-N,amsacrine,2179.0,393.1147124680001,4.511700000000003,80.32
-BRD-K62555617,O=C(C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCCN1CCOCC1,0.970848276,71972803,O=C(C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCCN1CCOCC1,JNAWISBSOJGFKT-SLFFLAALSA-N,"2-[(2s,3s,6r)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2h-pyran-6-yl]-n-[3-(4-morpholinyl)propyl]acetamide",54640029.0,432.237270124,-0.3465999999999969,113.02
-BRD-K67078133,Cc1ccnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1,0.945735674,72188017,Cc1ccnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1,MEJADCRHFJXYTB-UHFFFAOYSA-N,"2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)-n-(4-methylpyrimidin-2-yl)acetamide",1241808.0,329.1236373400001,-0.8291799999999994,116.7
-BRD-A29349577,OC[C@@H](O)CN1CCN(c2ccccc2)CC1,0.897584752,72194003,OC[C@@H](O)CN1CCN(c2ccccc2)CC1,PTVWPYVOOKLBCG-ZDUSSCGKSA-N,levodropropizine,65859.0,236.15247788,0.1617999999999997,46.940000000000005
-CHLOROCRESOL,Cc1cc(O)ccc1Cl,0.8828,72262359,Cc1cc(O)ccc1Cl,CFKMVGJGLGKFKI-UHFFFAOYSA-N,chlorocresol,1732.0,142.018542524,2.35402,20.23
-BRD-K41005009,CC[C@@H]1COCCC(=O)N1,0.919589937,72292319,CC[C@@H]1COCCC(=O)N1,CUCTWTNWGILYJD-ZCFIWIBFSA-N,,,143.094628656,0.3014999999999999,38.33
-BRD-K67929050,COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1,0.92679613,72433933,COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1,HVUATDLDOVDXQF-GBAAUQCPSA-N,"(3r,6ar,8s,10ar)-n-(4-chlorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54659886.0,517.197963424,3.1963000000000017,109.36
-BRD-K30311018,O=C(C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCc1cccc(F)c1,0.903742234,72486528,O=C(C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCc1cccc(F)c1,YBKWUZNDQMZJNP-GUDVDZBRSA-N,"n-[(3-fluorophenyl)methyl]-2-[(2s,3r,6s)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2h-pyran-6-yl]acetamide",54641086.0,421.201299216,-0.0350999999999979,100.13
-BRD-K04521490,CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1,0.913707101,72520269,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-JKSBSHDWSA-N,"3-chloro-n-[(2r,3s)-4-[(3-chlorophenyl)sulfonyl-[(2r)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-n-methylbenzenesulfonamide",54649197.0,552.0922340400001,3.336700000000002,104.22
-CARBACHOL,C[N+](C)(C)CCOC(N)=O.[Cl-],1.1148,72582135,C[N+](C)(C)CCOC(N)=O.[Cl-],AIXAANGOTKPUOY-UHFFFAOYSA-N,carbachol,5831.0,182.0822054,-3.2080999999999973,52.32
-BRD-K23586462,O=C(C[C@@H]1C=C[C@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCCN1CCCCC1,1.089048944,72603610,O=C(C[C@@H]1C=C[C@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCCN1CCCCC1,VGDFEWNPUKUXSQ-GBESFXJTSA-N,"n-[(2s,3s,6r)-2-(hydroxymethyl)-6-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-3,6-dihydro-2h-pyran-3-yl]pyridine-3-carboxamide",54638363.0,402.2267054400001,0.4881000000000013,103.79
-BRD-K29216887,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NC1Cc2ccccc2C1,1.098404461,72989854,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NC1Cc2ccccc2C1,CKJGFCCODFIXNH-VUMQFKOGSA-N,"2-[(3r,6ar,8s,10ar)-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-(2,3-dihydro-1h-inden-2-yl)acetamide",54659198.0,508.2209513639999,1.8385,106.56000000000002
-TENATOPRAZOLE,COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2n1,1.25055,73422530,COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2n1,ZBFDAUIVDSSISP-UHFFFAOYSA-N,tenatoprazole,636411.0,346.10996143600005,2.29474,89.99000000000001
-PYRAZINAMIDE,NC(=O)c1cnccn1,1.093855,73722151,NC(=O)c1cnccn1,IPEHBUMCGVEMRF-UHFFFAOYSA-N,pyrazinamide,1046.0,123.04326178,-0.4245000000000001,68.87
-BRD-K04245498,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cnccn1,0.806695584,73733994,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2cnccn2)Oc2cc(C#CCC3CCCC3)ccc2S1(=O)=O,IVUSNLXISHLOEW-LZCXECNNSA-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]-n-methylpyrazine-2-carboxamide",46903435.0,540.240641252,2.949200000000002,112.93
-BRD-A15103193,Cc1ccc(-c2noc([C@H](C)c3ccc(CC(C)C)cc3)n2)cc1,0.964340369,73752611,Cc1ccc(-c2noc([C@H](C)c3ccc(CC(C)C)cc3)n2)cc1,FQJBQIRXBRNFFY-MRXNPFEDSA-N,"3-(4-methylphenyl)-5-[(1r)-1-[4-(2-methylpropyl)phenyl]ethyl]-1,2,4-oxadiazole",6926299.0,320.188863388,5.395320000000005,38.92
-BRD-K22304715,Cn1cnc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)c1,1.028693592,73823304,Cn1cnc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)c1,RVDWTGCIOVVFDR-HSALFYBXSA-N,"n-[(2s,3s,6r)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-1-methylimidazole-4-sulfonamide",54641288.0,477.204590092,0.3458000000000015,117.0
-TROPINE,CN1[C@@H]2CC[C@@H]1CC(O)C2,0.916205,73876368,CN1[C@@H]2CC[C@@H]1CC(O)C2,CYHOMWAPJJPNMW-RNFRBKRXSA-N,"(1r,5r)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol",6101956.0,141.1153641,0.6038999999999999,23.47
-BRD-K85575380,CCn1c2c(c3cc(C4CCCCC4)ccc31)CCCC2=O,1.004036213,73904941,CCn1c2c(c3cc(C4CCCCC4)ccc31)CCCC2=O,FOJJKHPSQHETCP-UHFFFAOYSA-N,"6-cyclohexyl-9-ethyl-2,3,4,9-tetrahydro-1h-carbazol-1-one",1207842.0,295.19361442,5.227900000000004,22.0
-BRD-K56562216,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1ccncc1,0.993927018,74011300,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O,HVNBSBCCDAKDPU-BKSPAHHJSA-N,"(2r)-2-[(4s,5r)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol",54618903.0,500.245726632,1.8953000000000009,86.21
-BRD-K28162222,O=C(C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccccc1,0.953129069,74234841,O=C(C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccccc1,FVKHACKHNWQLTD-AQNXPRMDSA-N,"2-[(2r,3r,6s)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2h-pyran-6-yl]-n-(2-phenylethyl)acetamide",54643048.0,417.226371092,-0.1316999999999963,100.13
-BRD-K30078449,COc1ccc(OC)c(S(=O)(=O)NCCO)c1,1.019088979,74256958,COc1ccc(OC)c(S(=O)(=O)NCCO)c1,FGPOMPFTTKWUBL-UHFFFAOYSA-N,"n-(2-hydroxyethyl)-2,5-dimethoxybenzenesulfonamide",2201328.0,261.06709358,-0.0256000000000001,84.86
-MEVASTATIN,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)C(CCC3C[C@@H](O)CC(=O)O3)[C@H]21,1.0196,74438143,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)C(CCC3C[C@@H](O)CC(=O)O3)[C@H]21,AJLFOPYRIVGYMJ-JGKZIMKKSA-N,"[(1s,7s,8ar)-8-[2-[(4r)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2s)-2-methylbutanoate",5702286.0,390.2406241879999,3.949500000000003,72.83
-BRD-K68283591,O=C1CN(c2ccccc2)C=NN1,0.891751549,74503438,O=C1CN(c2ccccc2)C=NN1,FMYDJKGGGCSENT-UHFFFAOYSA-N,"1,2,4-triazin-6(1h)-one, 4,5-dihydro-4-phenyl-",685075.0,175.074561908,0.5660999999999998,44.7
-BRD-K72635031,CC(C)COC(=O)CNc1n[nH]c(=O)[nH]c1=O,1.116573325,74576103,CC(C)COC(=O)CNc1n[nH]c(=O)[nH]c1=O,ANLYUNMODXWYCA-UHFFFAOYSA-N,"2-methylpropyl 2-[(3,5-dioxo-2h-1,2,4-triazin-6-yl)amino]acetate",682220.0,242.101504928,-0.930699999999999,116.93999999999996
-BRD-K51219487,CC(C)CN1C(=O)[C@@]2(c3ccc([N+](=O)[O-])cc3)CC(=O)N(CC3C4CC5CC(C4)CC3C5)[C@@H]2c2ccc(CO)cc21,0.961365031,74730215,CC(C)CN1C(=O)[C@@]2(c3ccc([N+](=O)[O-])cc3)CC(=O)N(CC3C4CC5CC(C4)CC3C5)[C@@H]2c2ccc(CO)cc21,NOVGYVKSYBNLNN-LQENPIEXSA-N,"(3ar,9br)-1-(2-adamantylmethyl)-7-(hydroxymethyl)-5-(2-methylpropyl)-3a-(4-nitrophenyl)-3,9b-dihydropyrrolo[3,2-c]quinoline-2,4-dione",24868813.0,557.2889713479999,5.373400000000006,103.99
-BUTOCONAZOLE,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,0.996775,74855011,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,SWLMUYACZKCSHZ-UHFFFAOYSA-N,butoconazole,47472.0,410.017802584,6.637000000000003,17.82
-BRD-K04441764,COc1cccc(OC)c1C(=O)NN,1.037757859,74934201,COc1cccc(OC)c1C(=O)NN,IAGDFYJEYKQMPQ-UHFFFAOYSA-N,"2,6-dimethoxybenzohydrazide",2806104.0,196.084792244,0.3073000000000001,73.58
-BRD-K12961310,NC(=O)Nc1nc2ccccc2[nH]c1=O,0.929275997,75131608,NC(=O)Nc1nc2ccccc2[nH]c1=O,QWVNKKUDJNBDRJ-UHFFFAOYSA-N,(3-oxo-4h-quinoxalin-2-yl)urea,1090530.0,204.064725496,0.4137,100.87
-BRD-K51746129,CC(C)N1C(=O)C[C@@](C(=O)NCCN2CCOCC2)(c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(CO)cc1,0.983945361,75134041,CC(C)N1C(=O)C[C@@](C(=O)NCCN2CCOCC2)(c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(CO)cc1,HRXHPLDINVFMQR-XNMGPUDCSA-N,"(2r,3r)-2-[4-(hydroxymethyl)phenyl]-n-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide",24085822.0,510.247834808,2.1553000000000013,125.25
-COUMARIN,O=c1ccc2ccccc2o1,1.06625,75153886,O=c1ccc2ccccc2o1,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,coumarin,323.0,146.036779432,1.793,30.21
-7-DEACETOXY-7-OXOKHIVORIN,CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@]21C,1.03335,75278115,CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@]21C,IKFXPERBVFYFMS-DPILJLKXSA-N,7-deacetoxy-7-oxokhivorin,6708526.0,542.251582796,4.326300000000004,121.64
-MOLSIDOMINE,CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1,0.89491,75376110,CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1,XLFWDASMENKTKL-UHFFFAOYSA-N,cid 4238,4238.0,242.101504928,0.092,82.78000000000002
-MOXIFLOXACIN HYDROCHLORIDE,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl,0.14868,75665919,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl,IDIIJJHBXUESQI-DFIJPDEKSA-N,moxifloxacin hydrochloride,101526.0,437.15176218,2.7923000000000004,83.80000000000001
-BRD-K88092133,COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCC(F)(F)F)O[C@@H](CO)[C@H]2O3)cc1,1.058923845,75763052,COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCC(F)(F)F)O[C@@H](CO)[C@H]2O3)cc1,SPGVKSWBRQENOP-MDRHQERFSA-N,"2-[(1s,3r,4ar,9as)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-3-yl]-n-(2,2,2-trifluoroethyl)acetamide",54645881.0,509.1773702119999,3.402200000000001,118.15000000000002
-BRD-K07547644,CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3Cc3ccc4c(c3)OCO4)O2)CC1,0.887404765,75826825,CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3Cc3ccc4c(c3)OCO4)O2)CC1,ATLWFNODZSPTJE-ISHFTEKXSA-N,"2-[(3r,6as,8r,10as)-1-(1,3-benzodioxol-5-ylmethyl)-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",54659570.0,461.25258584,0.6887000000000019,83.94000000000001
-BRD-K18030253,O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCN1CCCCC1,0.944684709,75869685,O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCN1CCCCC1,ODPBSEVTJBXXEN-IHPCNDPISA-N,"2-[(2r,3s,6r)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-6-yl]-n-(2-piperidin-1-ylethyl)acetamide",54643195.0,455.18902028,0.7807000000000004,107.97
-XANTHOXYLIN,COc1cc(O)c(C(C)=O)c(OC)c1,1.1256,75879567,COc1cc(O)c(C(C)=O)c(OC)c1,FBUBVLUPUDBFME-UHFFFAOYSA-N,xanthoxylin,66654.0,196.073558864,1.612,55.760000000000005
-BRD-K78117429,Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCC3CC3)O[C@@H]2CO)c1,0.981956317,75972171,Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCC3CC3)O[C@@H]2CO)c1,CNULKDOJMIPUOR-MGPQQGTHSA-N,"n-(cyclopropylmethyl)-2-[(2r,5r,6s)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]acetamide",54644961.0,386.162390932,-0.4767999999999979,122.55
-BRD-K00498462,CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C,0.964480823,76018010,CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C,NPOMWXYRXNIYSA-HOIFWPIMSA-N,"n-[(4s,7s,8r)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide",54631323.0,511.235221524,1.8173000000000008,114.48
-HYDROXYPROGESTERONE,CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,0.969875,76184660,CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,DBPWSSGDRRHUNT-AYUYWISESA-N,17alpha-hydroxyprogeoterone,6710628.0,330.21949482,3.8384000000000023,54.37
-BRD-K65786601,Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCCN4CCCCC4)CC[C@@H]32)cc1,1.015016813,76260588,Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCCN4CCCCC4)CC[C@@H]32)cc1,CJCJNCYNKILKDJ-SGKWCMOWSA-N,"2-[(3s,6as,8r,10as)-3-hydroxy-1-(4-methylphenyl)sulfonyl-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",54659746.0,509.2559569680001,1.2852200000000014,108.41
-BRD-K72982644,COC(=O)CSc1cc(C)nc(N)n1,1.00471091,76313485,COC(=O)CSc1cc(C)nc(N)n1,SFUTVCZCCZLLNK-UHFFFAOYSA-N,methyl [(2-amino-6-methyl-4-pyrimidinyl)sulfanyl]acetate,742811.0,213.057197592,0.6323199999999999,78.1
-MEDROXYPROGESTERONE ACETATE,CC(=O)O[C@]1(C(C)=O)CCC2C3C[C@H](C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,1.0705,76517596,CC(=O)O[C@]1(C(C)=O)CCC2C3C[C@H](C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,PSGAAPLEWMOORI-GDXVCIIOSA-N,"[(6s,10r,13s,17r)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl] acetate",5702080.0,386.245709568,4.655200000000004,60.440000000000005
-BRD-K45600953,NNc1ccc2c(N)[nH]nc2c1,0.930232757,76608376,NNc1ccc2c(N)[nH]nc2c1,ZTBZRQLQZPDEMS-UHFFFAOYSA-N,6-hydrazino-1h-indazol-3-ylamine,53408425.0,163.085795288,0.4307,92.75
-BRD-K56676370,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#Cc4ccc(OC)cc4)ccc31)[C@H](c1ccccc1OCCO)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCN(c2ncccn2)CC1,1.307797004,76651934,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#Cc4ccc(OC)cc4)ccc31)[C@H](c1ccccc1OCCO)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCN(c2ncccn2)CC1,CYOOGIFTEYORQM-IEGQRRDXSA-N,"2-methoxyethyl (3s,4r,6s,7s,8r,8ar)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate",6730466.0,968.374491864,6.053400000000007,173.40000000000003
-BRD-K94468010,Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccc5c(c4)OCO5)CC[C@H]32)c1,0.898915954,76824192,Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccc5c(c4)OCO5)CC[C@H]32)c1,ILMWQJLRQZSMAX-SMISUXHESA-N,"2-[(3r,6ar,8r,10ar)-3-hydroxy-1-(3-methylphenyl)sulfonyl-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",54659721.0,532.187936984,1.72822,123.63000000000002
-BRD-K72843176,COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCC(F)(F)F)O[C@@H](CO)[C@H]2O3)c1,1.146228065,76888731,COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCC(F)(F)F)O[C@@H](CO)[C@H]2O3)c1,MZKZWNSKYYIKNG-OPMXSGTGSA-N,"2-[(1s,3s,4ar,9as)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-3-yl]-n-(2,2,2-trifluoroethyl)acetamide",54647544.0,530.1334567999999,2.559,123.19
-BRD-K30111847,O=C(O)c1ccc(N2CCCS2(=O)=O)cc1,1.089811984,76923814,O=C(O)c1ccc(N2CCCS2(=O)=O)cc1,DCRLGJUQBZUHLG-UHFFFAOYSA-N,"4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid",6625011.0,241.040878832,0.9247,74.68
-SEVOFLURANE,FCOC(C(F)(F)F)C(F)(F)F,0.9487,77203649,FCOC(C(F)(F)F)C(F)(F)F,DFEYYRMXOJXZRJ-UHFFFAOYSA-N,sevoflurane,5206.0,200.007212256,2.4232000000000005,9.23
-FLORFENICOL,CS(=O)(=O)c1ccc([C@H](O)[C@H](CF)NC(=O)C(Cl)Cl)cc1,0.775965,77330343,CS(=O)(=O)c1ccc([C@H](O)[C@H](CF)NC(=O)C(Cl)Cl)cc1,AYIRNRDRBQJXIF-UWVGGRQHSA-N,"rel-(1r,2s)--n-[1-(fluoromethyl)-2-hydroxy-2-(4-(methylsulforyl)phenyl)ethyl]-2,2-dichloroacetamide",6604432.0,357.000462508,1.3815,83.47
-BRD-K66433595,NCc1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2,0.110350017,77355852,NCc1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2,PUKFUTRDKSJPJQ-UHFFFAOYSA-N,"1-[1-phenyl-3-(tricyclo[3.3.1.1~3,7~]dec-1-yl)-1h-pyrazol-4-yl]methanamine",90480677.0,307.20484780000004,3.7988000000000026,43.84
-TOBRAMYCIN,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O,0.14762,77359190,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O,NLVFBUXFDBBNBW-PBSUHMDJSA-N,tobramycin,36294.0,467.259127764,-6.295799999999999,268.17
-BRD-A22937867,C=CC[C@H](Nc1ccccc1C)c1ccc(Cl)cc1,1.114526204,77492790,C=CC[C@H](Nc1ccccc1C)c1ccc(Cl)cc1,FHMGKWLFCRSMCU-KRWDZBQOSA-N,n-[(1s)-1-(4-chlorophenyl)but-3-enyl]-2-methylaniline,755088.0,271.112777256,5.377720000000004,12.03
-BRD-K76266251,CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1,0.982334824,77528316,CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1,QLGZFZUBHHPYSN-IEIRFRATSA-N,"2-[(2s,4as,12as)-5-methyl-8-[(2-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-n-propylacetamide",54655299.0,515.2090067759999,3.092720000000001,114.04
-CLOXYQUIN,Oc1ccc(Cl)c2cccnc12,0.181985,77595738,Oc1ccc(Cl)c2cccnc12,CTQMJYWDVABFRZ-UHFFFAOYSA-N,cloxyquin,2817.0,179.013791492,2.5938000000000008,33.120000000000005
-JASMONE,CC/C=C\CC1=C(C)CCC1=O,1.037575,77763700,CC/C=C\CC1=C(C)CCC1=O,XMLSXPIVAXONDL-UHFFFAOYSA-N,"2-cyclopenten-1-one, 3-methyl-2-(2z)-2-pentenyl-",10261.0,164.120115132,3.022100000000002,17.07
-BRD-K79658624,Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ncc(Br)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0.832181125,77969997,Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ncc(Br)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,RBKHQDVGCDKRON-RZQQEMMASA-N,"n-[[(2s,3s)-8-bromo-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,4-dimethylbenzenesulfonamide",46904110.0,525.093304096,2.693320000000001,100.04
-BRD-K54173847,O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccncn1,0.998652303,78176883,O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccncn1,LTEMDBJMCLHMAZ-KZNAEPCWSA-N,"4-fluoro-n-[(2s,3r,6s)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2h-pyran-3-yl]benzamide",54642931.0,400.1546833720001,0.7364999999999994,113.44
-BRD-K24166534,CN1CCN(C(=O)C[C@H]2CC[C@@H](NC(=O)Cc3ccccn3)[C@@H](CO)O2)CC1,1.021349974,78351212,CN1CCN(C(=O)C[C@H]2CC[C@@H](NC(=O)Cc3ccccn3)[C@@H](CO)O2)CC1,HBUPPCLFCIMQJL-KZNAEPCWSA-N,"n-[(2s,3r,6r)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide",54639718.0,390.22670543999993,-0.1870999999999969,95.0
-BRD-K27400991,COCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(OC)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C,1.040334103,78353980,COCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(OC)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C,XDLHQIAWJMBGCC-YZZKKUAISA-N,"n-[[(4s,5s)-2-[(2r)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-n-methylacetamide",54626457.0,506.208672428,2.2356,105.61
-RHOIFOLIN,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,1.26865,78388388,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,-1.0983000000000007,228.97
-ZANAMIVIR,CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO,0.909395,78589849,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N,ARAIBEBZBOPLMB-UFGQHTETSA-N,zanamivir,60855.0,332.13319898,-3.5758299999999976,198.21999999999997
-BRD-K97467403,O=C(NNC(=O)C1CCNCC1)c1cccnc1,0.991670937,78688925,O=C(NNC(=O)C1CCNCC1)c1cccnc1,SNLMGBPYVQOZQI-UHFFFAOYSA-N,n'-(piperidine-4-carbonyl)pyridine-3-carbohydrazide,82118895.0,248.127325752,-0.1577999999999997,83.12
-BRD-A33561509,NC[C@@H](c1cccnc1)S(=O)(=O)c1ccc(Cl)cc1,0.999861765,78796480,NC[C@@H](c1cccnc1)S(=O)(=O)c1ccc(Cl)cc1,JDPGWQKNSSUSPL-ZDUSSCGKSA-N,(2r)-2-(4-chlorophenyl)sulfonyl-2-pyridin-3-ylethanamine,9161732.0,296.038626336,2.2087000000000003,73.05
-NICOTINE BITARTRATE,CN1CCC[C@H]1c1cccnc1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O,1.04755,78901693,CN1CCC[C@H]1c1cccnc1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O,RFEJUZJILGIRHQ-XRIOVQLTSA-N,nicotine ditartrate,5702296.0,462.1485742719998,-2.396899999999996,246.24999999999997
-BRD-K42390780,c1ccc(-c2nn(-c3ccccc3)c3c2cnc2ccccc23)cc1,1.053744166,79142652,c1ccc(-c2nn(-c3ccccc3)c3c2cnc2ccccc23)cc1,TZMGIOVXITYDRQ-UHFFFAOYSA-N,"1,3-diphenyl-1h-pyrazolo[4,3-c]quinoline",6621827.0,321.12659748000004,5.240700000000004,30.71
-BRD-K89872979,CC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O,1.017286348,79444738,CC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O,RGVBNBFNSBMXID-QJPTWQEYSA-N,"thymidine 3',5'-diacetate",2724348.0,326.111400916,-0.3726799999999999,116.69
-BRD-K01982881,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C#N)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Oc2ccccc2)cc1,0.858073835,79496382,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C#N)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Oc2ccccc2)cc1,JMBCUROFRQRRTO-UXVOWUFOSA-N,"1-(4-cyanophenyl)-3-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-phenoxyphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea",44537740.0,697.2570195879999,5.464280000000005,161.29999999999998
-BRD-K03054585,O=C(O)CCCNc1n[nH]c(=O)[nH]c1=O,1.00297907,79522621,O=C(O)CCCNc1n[nH]c(=O)[nH]c1=O,IEFQSCKFGFPONZ-UHFFFAOYSA-N,"4-[(3,5-dioxo-2h-1,2,4-triazin-6-yl)amino]butanoic acid",1591577.0,214.0702048,-1.2650999999999997,127.93999999999996
-BRD-K52312151,COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CC2)O[C@@H]1CO,0.953989375,79587591,COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CC2)O[C@@H]1CO,BFZLTXFZYGJCKU-BFYDXBDKSA-N,"n-[2-[(2r,5r,6s)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]cyclopropanecarboxamide",54644983.0,412.1668076159999,0.7983000000000002,113.96
-5alpha-CHOLESTANOL,CC(C)CCCC(C)C1CCC2C3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C,1.073,79748886,CC(C)CCCC(C)C1CCC2C3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C,QYIXCDOBOSTCEI-ONUATZFWSA-N,"(3s,5s,10s,13r)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-ol",6710664.0,388.370516156,7.468600000000009,20.23
-INAMRINONE,Nc1cc(-c2ccncc2)c[nH]c1=O,1.14085,79852283,Nc1cc(-c2ccncc2)c[nH]c1=O,RNLQIBCLLYYYFJ-UHFFFAOYSA-N,amrinone,3698.0,187.074561908,1.0191,71.77
-BRD-K55862334,O=C(CCCCC(=O)N/N=C/c1cc(I)cc(I)c1O)NO,0.58454976,79896082,O=C(CCCCC(=O)N/N=C/c1cc(I)cc(I)c1O)NO,HWBJPENXGYZLFZ-UHFFFAOYSA-N,,,530.91520196,2.1173,111.02
-4-HYDROXYCHALCONE,O=C(/C=C/c1ccc(O)cc1)c1ccccc1,0.863755,79904295,O=C(/C=C/c1ccc(O)cc1)c1ccccc1,PWWCDTYUYPOAIU-UHFFFAOYSA-N,3-(4-hydroxy-phenyl)-1-phenyl-prop-2-en-1-one,89340.0,224.083729624,3.2883000000000013,37.3
-GLYBURIDE,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0.926925,79958157,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,ZNNLBTZKUZBEKO-UHFFFAOYSA-N,glyburide,3488.0,493.143819676,3.641700000000003,113.6
-BRD-K97830334,CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C,1.138862936,79970507,CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C,TUIHCMDVAIHNAE-JKSBSHDWSA-N,"n-[(4r,7s,8r)-8-methoxy-4,7,10-trimethyl-5-(oxane-4-carbonyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide",54635401.0,511.235221524,1.8173000000000008,114.48
-BRD-K74186897,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1,1.160798887,80047111,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1,ANJTVLIZGCUXLD-DTWKUNHWSA-N,cytisinicline,10235.0,190.110613068,0.5549999999999999,34.03
-OLMESARTAN,CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1.008325,80170804,CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,VTRAEEWXHOVJFV-UHFFFAOYSA-N,olmesartan,158781.0,446.2066386920001,3.656600000000002,129.81
-BRD-K81992312,Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4cc(F)cc(F)c4)CC[C@H]32)c1,1.000168838,80173603,Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4cc(F)cc(F)c4)CC[C@H]32)c1,MZQNPFHKPQODBR-NMLBUPMWSA-N,"2-[(3s,6ar,8r,10ar)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-[(3,5-difluorophenyl)methyl]acetamide",54659957.0,514.169762056,0.7028000000000005,122.99
-SEMUSTINE,CC1CCC(NC(=O)N(CCCl)N=O)CC1,1.0379,80201107,CC1CCC(NC(=O)N(CCCl)N=O)CC1,FVLVBPDQNARYJU-UHFFFAOYSA-N,semustine,5198.0,247.108754496,2.496900000000001,61.77
-BRD-K41548891,Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccc(F)cc4)CC[C@H]32)c1,1.281752171,80272147,Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccc(F)cc4)CC[C@H]32)c1,QOZSIKXMAMWTSD-WTGUMLROSA-N,"2-[(3r,6ar,8r,10ar)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-[(4-fluorophenyl)methyl]acetamide",54659438.0,496.179183868,0.5637000000000008,122.99
-ATORVASTATIN CALCIUM,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2],1.05405,80444885,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2],DYJKAHNDTTZSNX-CNZCJKERSA-M,cid 11227182,11227182.0,597.2072178080899,4.598100000000007,114.62
-ACTINOQUINOL SODIUM,CCOc1ccc(S(=O)(=O)[O-])c2cccnc12.[Na+],0.96433,80657953,CCOc1ccc(S(=O)(=O)[O-])c2cccnc12.[Na+],KGBPIIYKHSGTAJ-UHFFFAOYSA-M,actinoquinol sodium,23675748.0,275.02282308,-1.4583999999999997,79.32000000000001
-BRD-K56736973,COC(=O)Cn1c(=O)c2c(OC)c(C)cnc2n(C)c1=O,0.990006017,80760490,COC(=O)Cn1c(=O)c2c(OC)c(C)cnc2n(C)c1=O,ULBNIKPFLZHGKO-UHFFFAOYSA-N,"methyl 2-(5-methoxy-1,6-dimethyl-2,4-dioxo-1,2-dihydropyrido[2,3-d]pyrimidin-3(4h)-yl)acetate",41157810.0,293.10117058000003,-0.4147800000000006,92.42
-BRD-K40623047,CC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C,1.004271107,80804115,CC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C,WNLUWHCJFYMNFU-CBGDNZLLSA-N,"n-[[(4r,5s)-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]-n-methylacetamide",54624848.0,451.214092156,0.8466000000000014,90.39
-XYLOMETAZOLINE HYDROCHLORIDE,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1.Cl,1.1902,80897472,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1.Cl,YGWFCQYETHJKNX-UHFFFAOYSA-N,"2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1h-imidazol-1-ium;chloride",14634.0,280.17062648,3.566940000000003,24.39
-BRD-K02669775,COc1cc2ccnc(CCCN)c2cc1OC,0.987478719,80918276,COc1cc2ccnc(CCCN)c2cc1OC,VAJQBZDMXPQLQT-UHFFFAOYSA-N,"3-(6,7-dimethoxyisoquinolin-1-yl)propan-1-amine",33679080.0,246.136827816,2.1433,57.370000000000005
-CIMETIDINE,CN/C(=N\C#N)NCCSCc1nc[nH]c1C,1.102305,80946631,CN/C(=N\C#N)NCCSCc1nc[nH]c1C,AQIXAKUUQRKLND-UHFFFAOYSA-N,cimetidine,2756.0,252.115715512,0.5973999999999997,88.88999999999999
-BRD-K28989390,Cn1cnc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCC3CC3)O[C@@H]2CO)c1,1.088631332,81058169,Cn1cnc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCC3CC3)O[C@@H]2CO)c1,CNULKDOJMIPUOR-MELADBBJSA-N,"n-(cyclopropylmethyl)-2-[(2s,5s,6s)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]acetamide",60189558.0,386.162390932,-0.4767999999999979,122.55
-BRD-K28847385,Cc1ccc(S[C@]2(C(=O)NCCCN(C)C)CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c2ccc(CO)cc2I)cc1,0.875151515,81147672,Cc1ccc(S[C@]2(C(=O)NCCCN(C)C)CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c2ccc(CO)cc2I)cc1,IWFQWERMRDBUDC-BVRKHOPBSA-N,"(2r,3r)-n-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide",23747918.0,725.13959564,6.183320000000007,72.88000000000001
-BRD-K35190712,Cc1ccc(C(=O)CCNc2ccc3c(c2)oc2ccccc23)o1,0.899614318,81187169,Cc1ccc(C(=O)CCNc2ccc3c(c2)oc2ccccc23)o1,ZQNJYVPGSCVXSD-UHFFFAOYSA-N,3-(dibenzofuran-3-ylamino)-1-(5-methylfuran-2-yl)propan-1-one,2973139.0,319.120843404,5.1723200000000045,55.38
-BRD-K63126190,CNC[C@H](O)c1ccc(O)c(O)c1,0.936484988,81376201,CNC[C@H](O)c1ccc(O)c(O)c1,UCTWMZQNUQWSLP-VIFPVBQESA-N,epinephrine,5816.0,183.089543276,0.3506000000000001,72.72
-BRD-K76225433,CCOC(=O)CC(=O)c1ccn(C)n1,0.916703677,81422083,CCOC(=O)CC(=O)c1ccn(C)n1,ASHMSFPCQOVCJT-UHFFFAOYSA-N,ethyl 3-(1-methyl-1h-pyrazol-3-yl)-3-oxopropanoate,671233.0,196.084792244,0.556,61.190000000000005
-BRD-K17891672,CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C,1.119172128,81426653,CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C,WKDBULKSLWTRKP-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-14-yl]oxane-4-carboxamide",54631880.0,524.29987038,3.4529000000000014,93.23
-BRD-K37226353,COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCOCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1,0.891758282,81589001,COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCOCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1,HDWGWTYDTDHGLT-KYTVRQNUSA-N,"n-[[(4r,5r)-2-[(2r)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n-methyl-4-oxanecarboxamide",46903528.0,546.239972556,3.0158000000000014,105.61
-BRD-K90988405,Cc1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1F,0.968396641,81933123,Cc1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1F,KGHZOHZGUXEUGS-UHFFFAOYSA-N,"4-(4-chlorophenyl)-2-(3-fluoro-4-methylphenyl)-1,3-thiazole",2746977.0,303.028476252,5.578020000000003,12.89
-BRD-K11968295,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1,0.975904626,81963928,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O,JHVMXPAASGDEJW-GLDPYIMESA-N,"n-[[(4s,5r)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n-methylcyclohexanecarboxamide",54620188.0,516.240641252,2.9509000000000007,112.93
-BRD-K06775031,O=C(CCCCCC(=O)N/N=C/[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NO,0.939045196,82105596,O=C(CCCCCC(=O)N/N=C/[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NO,LQQVYHRRNAFUTI-NRMKKVEVSA-N,,,351.16416476,-3.019799999999998,191.94
-BRD-K02715495,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,0.952702477,82191544,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,HNBFIRYNWWOTHM-XLGIIRLISA-N,"n-[[(4r,5s)-2-[(2r)-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-(3-pyridinyl)acetamide",54620113.0,527.245392284,2.9489000000000014,100.04
-BRD-A30519206,CCOC[C@@H](O)CS(=O)(=O)c1ccccn1,1.043785085,82328933,CCOC[C@@H](O)CS(=O)(=O)c1ccccn1,LJQQWZNLEHHJTB-SECBINFHSA-N,(2r)-1-ethoxy-3-pyridin-2-ylsulfonylpropan-2-ol,2223612.0,245.07217896,0.2527,76.49000000000001
-BRD-K34411947,CN([NH2+][O-])C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,1.011946891,82715685,CN([NH2+][O-])C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O,BKWHZSFINQBEQH-GKHCUFPYSA-N,"[methyl-[[(2s,3r,4r,5s,6r)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]amino]-oxidoazanium",124202159.0,267.10664988400003,-4.5960999999999945,162.16
-BRD-K14211658,C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC=CC[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1,0.77793347,82810334,C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC=CC[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1,GGQZATUPSKWRKH-IQMDFIRISA-N,,,510.25300044,3.1084000000000014,104.73000000000002
-DRONEDARONE HYDROCHLORIDE,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.Cl,1.08625,83008847,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.Cl,DWKVCQXJYURSIQ-UHFFFAOYSA-N,dronedarone hydrochloride,219025.0,592.27377122,7.470800000000009,88.85
-BRD-A49013538,Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3Nc1ccc(Cl)cc1,1.033701725,83351554,Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3Nc1ccc(Cl)cc1,CIIKHUUSTDHMQG-GOSISDBHSA-N,"(1r)-n-(4-chlorophenyl)-6-methyl-2,3,4,9-tetrahydro-1h-carbazol-1-amine",92243442.0,310.123676288,5.619220000000003,27.82
-BRD-K47006377,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(c2ccccc2)CC1,0.981713113,83456147,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(c2ccccc2)CC1,MBCXFSWKYQOLQH-UHFFFAOYSA-N,"6-methyl-5-[(4-phenylpiperazin-1-yl)sulfonyl]pyrimidine-2,4-diol",4557176.0,350.104876056,-0.1174799999999989,106.33999999999996
-BARBITAL,CCC1(CC)C(=O)NC(=O)NC1=O,0.916715,83611884,CCC1(CC)C(=O)NC(=O)NC1=O,FTOAOBMCPZCFFF-UHFFFAOYSA-N,barbital,2294.0,184.084792244,0.1587999999999999,75.27000000000001
-BRD-K03475200,Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)N4CCN(c5ccccc5)CC4)CC[C@@H]32)c1,0.80472158,83636277,Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)N4CCN(c5ccccc5)CC4)CC[C@@H]32)c1,MPYAHSWRXWDNAD-WZYRSQIMSA-N,"2-[(3r,6as,8s,10as)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenylpiperazin-1-yl)ethanone",54658241.0,533.23080484,0.4570000000000025,117.44
-BRD-K85173763,COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCNC(=O)CN3CCOCC3)O[C@H]2CO)cc1,0.809273149,83709956,COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCNC(=O)CN3CCOCC3)O[C@H]2CO)cc1,UKAJTZXDZSPPTQ-AQNXPRMDSA-N,"n-[2-[(2r,5r,6r)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide",54641809.0,450.247834808,0.5637000000000016,121.39
-BRD-A36246984,N[C@H](c1ccc(Cl)cc1)c1cccnc1,0.948107158,83800417,N[C@H](c1ccc(Cl)cc1)c1cccnc1,BGUVQMLTPOSSPH-GFCCVEGCSA-N,(r)-(4-chlorophenyl)-pyridin-3-ylmethanamine,8041887.0,218.061076032,2.783100000000001,38.91
-BRD-K06417305,CC(C)(C)c1cc(C(C)(C)C)n(-c2ccc(-n3cccc3)cc2)n1,1.226428759,84270160,CC(C)(C)c1cc(C(C)(C)C)n(-c2ccc(-n3cccc3)cc2)n1,BPPIIRSWDSMGGD-UHFFFAOYSA-N,"3,5-ditert-butyl-1-(4-pyrrol-1-ylphenyl)pyrazole",2741636.0,321.22049786400004,5.258000000000005,22.75
-BRD-A05919751,NC[C@H](c1ccncc1)c1ccc[nH]1,0.90767951,84303041,NC[C@H](c1ccncc1)c1ccc[nH]1,NVGDTKNLXDPTID-SNVBAGLBSA-N,(2s)-2-pyridin-4-yl-2-(1h-pyrrol-2-yl)ethanamine,95436489.0,187.110947416,1.5003000000000002,54.7
-BRD-K53223020,CNC[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,1.172931329,84691852,CNC[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,YIDCJSIMEGPZQS-JTDSTZFVSA-N,"(2s)-2-[(4r,5s)-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",54621651.0,409.203527472,0.5877000000000012,82.11
-ISOROTENONE,COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4oc(C(C)C)cc4c3O[C@@H]1CO2,0.903725,84735074,COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4oc(C(C)C)cc4c3O[C@@H]1CO2,DJDRQIXLFYUYAA-RTWAWAEBSA-N,isorotenone,6453092.0,394.141638424,4.693300000000004,67.13000000000001
-BRD-K00586194,CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,0.82649436,84758913,CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,QPOBIWTVIRBYPL-CZSZKKDXSA-N,"n-[[(4r,5r)-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-methyloxane-4-carboxamide",54629706.0,520.2607079999999,2.7378000000000013,96.38
-BRD-K04049864,C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.029000496,84856907,C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,WQUBGFQTQNFVAU-KGYLXKDPSA-N,"n-[[(4s,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-methylpyridine-4-carboxamide",54630466.0,501.193356712,1.3547,120.27
-BRD-K80653365,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O,0.904088966,85122963,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1,JYWVYFKRRVXNQP-OHUGHZGNSA-N,"n-[[(4r,5s)-8-(2-cyclopropylethynyl)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylcyclohexanecarboxamide",54628342.0,502.2501433159999,3.2554000000000016,87.15
-BRD-K99085234,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1,1.16171217,85181554,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1,SQOMVNYVTKQJPF-RRQZXNHTSA-N,"n-[[(4r,5r)-8-(4-fluorophenyl)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methyloxane-4-carboxamide",54621363.0,534.2199860599999,3.146300000000002,96.38
-BRD-K56650562,CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.792726089,85272268,CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,IESNRMNJNKVDFD-VRUMLPLGSA-N,"(2r)-2-[(4s,5r)-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",54627953.0,506.2814434439999,3.211200000000002,79.31
-BOVINOCIDIN,O=C(O)CC[N+](=O)[O-],0.813275,85397927,O=C(O)CC[N+](=O)[O-],WBLZUCOIBUDNBV-UHFFFAOYSA-N,3-nitropropionic acid,1678.0,119.02185764,-0.2621999999999997,80.44
-BRD-K60836795,COc1c(C)cnc2c1c(=O)n(CC(N)=O)c(=O)n2C,0.835177992,85410314,COc1c(C)cnc2c1c(=O)n(CC(N)=O)c(=O)n2C,XBFRKQOKNPNOPL-UHFFFAOYSA-N,"2-(5-methoxy-1,6-dimethyl-2,4-dioxo-1,2-dihydropyrido[2,3-d]pyrimidin-3(4h)-yl)acetamide",41157778.0,278.101504928,-1.102479999999999,109.21
-BRD-K93229526,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0.902503572,85418834,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,XMADNOJCCWDQTP-ATNBEAFSSA-N,,,578.3156006959999,5.088300000000006,87.15
-BRD-K00553665,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O,0.919040039,85428386,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)Cc1ccncc1,WLXWLVBFXATLOI-NMMYMHLASA-N,"4-[(4r,5r)-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",54623470.0,501.2297422199999,2.1046,103.2
-BRD-K46685880,NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)Nc2nc3ccccc3s2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1OCCO,0.962845377,85454270,NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)Nc2nc3ccccc3s2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1OCCO,HSPNCMOJCQTIHV-YPLGXPHSSA-N,"(3r,3'r,4's,6'r,8's,8'as)-n-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-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",6729574.0,818.2522685560001,5.596900000000005,185.21
-BRD-K03939860,Cc1c(C(=O)Nc2ccc3ccccc3c2)oc2ccccc12,0.959617665,85729998,Cc1c(C(=O)Nc2ccc3ccccc3c2)oc2ccccc12,RYBDFYVJMMPPFU-UHFFFAOYSA-N,3-methyl-n-(naphthalen-2-yl)-1-benzofuran-2-carboxamide,725588.0,301.11027872000005,5.146720000000003,42.24
-BRD-K79521898,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NC1Cc2ccccc2C1,0.997707293,85774605,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NC1Cc2ccccc2C1,NCLXJUWBJLBIJP-FQUZAXHOSA-N,"(3s,6as,8r,10as)-n-(4-chlorophenyl)-8-[2-(2,3-dihydro-1h-inden-2-ylamino)-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54659039.0,513.203048804,3.1549000000000014,100.13
-MILNACIPRAN HYDROCHLORIDE,CCN(CC)C(=O)C1(c2ccccc2)CC1CN.Cl,0.969395,85796367,CCN(CC)C(=O)C1(c2ccccc2)CC1CN.Cl,XNCDYJFPRPDERF-UHFFFAOYSA-N,"2-(aminomethyl)-n,n-diethyl-1-phenylcyclopropanecarboxamide hydrochloride",13208114.0,282.14989103600004,2.1932,46.33
-BRD-K56541275,COc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)NCCN4CCCCC4)CC[C@@H]32)cc1,1.106174212,86184098,COc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)NCCN4CCCCC4)CC[C@@H]32)cc1,HCJNGFAJDAYDCK-RXOYHEDQSA-N,"2-[(3s,6as,8s,10as)-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-(2-piperidin-1-ylethyl)acetamide",54659041.0,525.250871588,0.9854000000000024,117.64
-SULFABENZAMIDE,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,1.02997,86276579,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,PBCZLFBEBARBBI-UHFFFAOYSA-N,sulfabenzamide,5319.0,276.056863244,1.3875,89.25999999999999
-BRD-K09385492,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccc(OC)cc3)O[C@H]1CO2,0.981149606,86358047,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccc(OC)cc3)O[C@H]1CO2,HTSORKLKEIPCLA-SSPYTLHUSA-N,"2-[(2s,4as,12ar)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-n-[(4-methoxyphenyl)methyl]acetamide",54655963.0,511.231850396,2.3671999999999995,115.43000000000002
-AMIODARONE HYDROCHLORIDE,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl,1.098335,86478974,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl,ITPDYQOUSLNIHG-UHFFFAOYSA-N,"2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl-diethylazanium;chloride",29770.0,681.0003675000002,7.358000000000007,42.68
-BRD-K01651303,CN1CCN(C(=O)C[C@@H]2C=C[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@H](CO)O2)CC1,0.811831887,86532270,CN1CCN(C(=O)C[C@@H]2C=C[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@H](CO)O2)CC1,SYOXFCLNMXZLCQ-BXWFABGCSA-N,"n-[(2r,3s,6r)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2h-pyran-3-yl]-1,3-benzodioxole-5-carboxamide",54642939.0,417.1899855839999,-0.0062999999999983,100.57
-BRD-K52476750,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,0.973938813,86600404,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)C1CCC1,SWUCWXMCDNCWDY-BVFVYWQFSA-N,"4-[(4r,5s)-5-[[[cyclobutyl(oxo)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]-n,n-dimethylbenzamide",54618976.0,557.255956968,3.0825000000000014,107.46
-BRD-K17654006,Cc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)NCc4ccccc4Cl)O[C@H]2CO3)c1,1.06650611,86630702,Cc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)NCc4ccccc4Cl)O[C@H]2CO3)c1,SECMWWJMRQEFAV-AQHOXQCLSA-N,"2-[(2s,4ar,12ar)-5-methyl-8-[(3-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-n-[(2-chlorophenyl)methyl]acetamide",54654039.0,576.213947836,5.379520000000005,109.0
-BRD-K95242391,CSc1nn(C)c2cnn(C)c(=O)c12,1.054543324,86632069,CSc1nn(C)c2cnn(C)c(=O)c12,RRJYDFHVLIWLSY-UHFFFAOYSA-N,"1,5-dimethyl-3-methylsulfanylpyrazolo[3,4-d]pyridazin-4-one",2801218.0,210.05753194,0.3888999999999999,52.71
-BRD-K59330510,O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1,1.106161775,86741785,O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1,JNXYUDJSGYXBCY-BHIYHBOVSA-N,"n-[2-[(2r,5r,6s)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-(4-morpholinyl)acetamide",54639004.0,459.1839348999999,-0.1489999999999977,117.20000000000002
-BRD-K27240315,CN(C)C(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-],1.002393503,86770856,CN(C)C(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-],GWRGFAWBKHSUOH-WNJJXGMVSA-N,"(4s,5s)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-n,n-dimethyl-5h-1,3-oxazole-4-carboxamide",23806120.0,554.2390014399999,5.787700000000006,168.88000000000002
-BRD-A95944315,O=C(NC[C@@H](O)CO)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1,0.987927195,86773498,O=C(NC[C@@H](O)CO)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1,XFVMNKBBHXQPDR-UCVANPEUSA-N,,,582.203587048,2.038100000000001,154.74999999999997
-TAMOXIFEN CITRATE,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.641175,86898894,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,FQZYTYWMLGAPFJ-UHFFFAOYSA-N,"2-[4-(1,2-diphenylbut-1-enyl)phenoxy]-n,n-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid",23672.0,563.2519171439999,4.747600000000002,144.6
-BRD-K50957760,Cc1ccc2c(N)[nH]nc2n1,0.973967217,86913429,Cc1ccc2c(N)[nH]nc2n1,ICQJGRLWSLEFFW-UHFFFAOYSA-N,"6-methyl-1h-pyrazolo(3,4-b)pyridin-3-amine",768687.0,148.074896256,0.8485199999999999,67.59
-BRD-K59515046,CN1CCC[C@H]1CO,0.869789637,86952780,CN1CCC[C@H]1CO,VCOJPHPOVDIRJK-LURJTMIESA-N,(2s)-1-methyl-2-pyrrolidinemethanol,643492.0,115.099714036,0.0728999999999998,23.47
-EPROBEMIDE,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,1.1034,86979503,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,YYFGRAGNYHYWEZ-UHFFFAOYSA-N,eprobemide,65659.0,282.113505528,1.7921,41.57000000000001
-BRD-A57026957,NS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCNC2=O)cc1,0.9523864,87344560,NS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCNC2=O)cc1,KKMGQJDWUOBCSJ-JTQLQIEISA-N,(3s)-2-oxo-n-(4-sulfamoylphenyl)piperidine-3-carboxamide,747521.0,297.07832696,-0.2012999999999999,118.36
-BRD-K70953719,O=c1[nH]cc(/N=C/c2ccncc2)c(=O)[nH]1,1.130757563,87345216,O=c1[nH]cc(/N=C/c2ccncc2)c(=O)[nH]1,PWLNOGUOVNDJBX-UHFFFAOYSA-N,"5-{[(z)-pyridin-4-ylmethylidene]amino}pyrimidine-2,4(1h,3h)-dione",745144.0,216.064725496,0.2087999999999999,90.97
-CYCLOPHOSPHAMIDE,O.O=P1(N(CCCl)CCCl)NCCCO1,1.1425,87548825,O.O=P1(N(CCCl)CCCl)NCCCO1,PWOQRKCAHTVFLB-UHFFFAOYSA-N,cyclophosphamide monohydrate,22420.0,278.035384394,1.0593,73.07000000000001
-BRD-K65532251,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)NC[C@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1,0.843890569,87641805,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)NC[C@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1,RPEFNIPJFTWNOU-YHMOLONASA-N,[(1r)-2-[[(2s)-2-[2-[[(2r)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2s)-2-[(4-fluorophenyl)methyl]pent-4-enoate,44201516.0,600.299950632,5.263400000000004,104.73000000000002
-BRD-K51314840,CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(CO)cc1,0.896763044,87658067,CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(CO)cc1,DDRLODVKAPFLCH-RPBOFIJWSA-N,"(3r,4r)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-1-oxo-n-propyl-3,4-dihydroisoquinoline-4-carboxamide",23806726.0,564.1847620120001,6.223600000000007,69.64
-BLEOMYCIN (bleomycin B2 shown),CC[C@@H]1OC(OC(c2c[nH]cn2)C(NC(=O)c2nc(C(CC(N)=O)NCC(N)C(N)=O)nc(N)c2C)C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc2nc(-c3nc(C(=O)NCCCCNC(=N)N)cs3)cs2)C(C)O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]2O)[C@@H](C)[C@@H]1C.O=S(=O)(O)O.O=S(=O)(O)O,0.166515,87824117,CC[C@@H]1OC(OC(c2c[nH]cn2)C(NC(=O)c2nc(C(CC(N)=O)NCC(N)C(N)=O)nc(N)c2C)C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc2nc(-c3nc(C(=O)NCCCCNC(=N)N)cs3)cs2)C(C)O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]2O)[C@@H](C)[C@@H]1C.O=S(=O)(O)O.O=S(=O)(O)O,MYFKIPTTYRRUOH-AGNCXHMGSA-N,bleomycin (bleomycin b2 shown),5702257.0,1614.5530971279984,-6.045810000000018,777.4800000000002
-ACETYL-DIHYDRO-7-EPIKHIVORIN,CC(=O)OC1O[C@@H](c2ccoc2)[C@]2(C)CCC3[C@]4(C)C(C[C@H](OC(C)=O)C[C@@H]4OC(C)=O)C[C@H](OC(C)=O)[C@@]3(C)C23OC13,0.926005,87829677,CC(=O)OC1O[C@@H](c2ccoc2)[C@]2(C)CCC3[C@]4(C)C(C[C@H](OC(C)=O)C[C@@H]4OC(C)=O)C[C@H](OC(C)=O)[C@@]3(C)C23OC13,XHERMGQOIKLUHI-ZQKSIUHDSA-N,"[(1s,7s,8s,12s,13s,15s,19s)-5,13,19-triacetyloxy-7-(furan-3-yl)-1,8,12-trimethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-15-yl] acetate",168314295.0,602.2727121639999,4.415400000000004,140.10000000000002
-BRD-K94131619,COc1cccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)CN2CCOCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1,0.794984588,87882673,COc1cccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)CN2CCOCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1,LVFBFIQAQUGEAN-MRJKTFCFSA-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-methyl-2-morpholin-4-ylacetamide",54629894.0,585.250871588,1.6542000000000008,108.85
-BRD-K91070281,NC(=NC(=O)N1CCOCC1)c1ccccc1,0.758470633,87908776,NC(=NC(=O)N1CCOCC1)c1ccccc1,BVWZEGZPAYJREL-UHFFFAOYSA-N,n-[amino(phenyl)methylidene]morpholine-4-carboxamide,2746753.0,233.11642672,0.8440999999999996,67.92
-BRD-K65399214,C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,0.953564666,87997165,C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,HCERARMSZYIAOP-KHCICDEESA-N,"4-[[[(4r,5s)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-prop-1-enyl-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid",139032193.0,502.2137578079999,3.3185000000000024,107.38
-BRD-K81768711,O=C(Cc1ccncc1)NCC[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1,1.048079225,88076790,O=C(Cc1ccncc1)NCC[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1,ZJCOWQMANCQCMD-QRVBRYPASA-N,"n-[(2r,3r,6r)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide",54644158.0,405.2263710919999,0.5817000000000005,109.78000000000002
-PEMETREXED,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1.[Na+].[Na+],1.014685,88103056,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1.[Na+].[Na+],NYDXNILOWQXUOF-GXKRWWSZSA-L,"disodium;(4s)-4-[[4-[2-(2-amino-4-oxido-7h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-hydroxy-5-oxopentanoate",101068009.0,471.113071888,-7.99500000000001,196.92
-DISULFIRAM,CCN(CC)C(=S)SSC(=S)N(CC)CC,0.33197,88557186,CCN(CC)C(=S)SSC(=S)N(CC)CC,AUZONCFQVSMFAP-UHFFFAOYSA-N,disulfiram,3117.0,296.05093264,3.621200000000002,6.48
-BRD-K68850068,Cn1cnc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)Nc3ccccc3)O[C@@H]2CO)c1,1.049166777,88640106,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",54644620.0,406.131090804,0.4116999999999995,122.55
-BRD-K00975698,CCCCCCc1nc(-c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc2c1[Si](C(C)C)(C(C)C)O[C@H]2c1ccccc1,1.02264399,88680334,CCCCCCc1nc(-c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc2c1[Si](C(C)C)(C(C)C)O[C@H]2c1ccccc1,SWXNIMMOLZORNX-XIFFEERXSA-N,"(3s)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-7-hexyl-3-phenyl-1,1-di(propan-2-yl)-3h-oxasilolo[3,4-c]pyridine",23748703.0,591.2127113779999,10.530299999999992,35.260000000000005
-XANTHYLETIN,CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1,0.963775,88733285,CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1,QOTBQNVNUBKJMS-UHFFFAOYSA-N,xanthyletin,65188.0,228.078644244,2.9772000000000007,39.44
-BRD-K58661506,C=C(C)c1c2c(c(Cl)c3ccccc13)C[N+](CC)(CC)C2,0.994146678,88737301,C=C(C)c1c2c(c(Cl)c3ccccc13)C[N+](CC)(CC)C2,DYTAPDJBSUHJAD-UHFFFAOYSA-N,"4-chloro-2,2-diethyl-9-(prop-1-en-2-yl)-2,3-dihydro-1h-benzo[f]isoindolium",939785.0,300.15135383609,5.396500000000005,0.0
-BRD-K13400061,CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CO,0.921723391,88783075,CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CO,NYUANTAUILYKHE-FVJLSDCUSA-N,"n-[(2r,3s)-4-[[(2r)-1-hydroxypropan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2-methoxy-3-methylbutyl]-n-methyloxane-4-carboxamide",54649230.0,503.260705912,3.456200000000003,91.34
-BRD-K28357534,CCCC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cccc(OC)c1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,1.374321988,88831342,CCCC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cccc(OC)c1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,MIBYCFWLJSOUAV-LZCXECNNSA-N,"n-[[(4s,5s)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-methoxy-n-methylbenzenesulfonamide",54619799.0,564.1963934919999,2.936100000000001,113.45
-BRD-K60714814,O=C(c1ccccc1)N1Cc2ccccc2[C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccccc2)C1=O,0.985289004,88927825,O=C(c1ccccc1)N1Cc2ccccc2[C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccccc2)C1=O,QBDUYVRVANCTSG-KAODMTDESA-N,"(3ar,10br)-5-benzoyl-3a-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one",24868667.0,546.21547206,5.130000000000005,88.43
-"2-METHOXY-4,5-METHYLENEDIOXYBENZALDEHYDE",COc1cc2c(cc1C=O)OCO2,0.973125,89094709,COc1cc2c(cc1C=O)OCO2,NCIYDDIPUGCVKX-UHFFFAOYSA-N,"1,3-benzodioxole-5-carboxaldehyde, 6-methoxy-",601861.0,180.042258736,1.2363999999999995,44.760000000000005
-BRD-K16927069,COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1ccncc1)O2,0.991465038,89299943,COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1ccncc1)O2,NLFSWGHGYXLIAA-MHPIHPPYSA-N,"n-[[(2r,3s)-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",54626816.0,504.237270124,3.1445000000000016,105.09
-BRD-A52832848,COC(=O)[C@@H]1CC(=O)N(C(C)C)C1,0.979189691,89437687,COC(=O)[C@@H]1CC(=O)N(C(C)C)C1,VEDZQKXBBVWZHO-SSDOTTSWSA-N,methyl (3r)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate,33678672.0,185.10519334,0.4162999999999999,46.61000000000001
-BRD-K33697171,COCCOC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](C(=O)Nc1nc3ccccc3s1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO,1.015487423,89461546,COCCOC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](C(=O)Nc1nc3ccccc3s1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO,KIILWLRCCFCZIK-YPLGXPHSSA-N,"2-methoxyethyl (3r,4s,6r,7r,8s,8as)-8-(1,3-benzothiazol-2-ylcarbamoyl)-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",6732680.0,824.25159986,6.754600000000009,156.82999999999998
-PIPEMIDIC ACID,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,0.95293,89463693,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,JOHZPMXAZQZXHR-UHFFFAOYSA-N,pipemidic acid,4831.0,303.133139404,-0.0807999999999999,100.35
-"DEOXYSAPPANONE B 7,3'-DIMETHYL ETHER",COc1ccc2c(c1)OCC(Cc1ccc(O)c(OC)c1)C2=O,0.881985,89474911,COc1ccc2c(c1)OCC(Cc1ccc(O)c(OC)c1)C2=O,OFAYBXSZQCUARK-UHFFFAOYSA-N,"deoxysappanone b 7,3'-dimethyl ether",16667741.0,314.115423676,2.843400000000001,64.99000000000001
-CILOSTAZOL,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,0.8684,89656318,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,RRGUKTPIGVIEKM-UHFFFAOYSA-N,cilostazol,2754.0,369.216475104,3.464700000000001,81.93
-BRD-K29990668,C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCc3ccc(F)cc3)[C@H](c3ccc(O)cc3)N2C1=O,1.007266441,89699402,C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCc3ccc(F)cc3)[C@H](c3ccc(O)cc3)N2C1=O,WBHGRHZGRIURQM-QORCZRPOSA-O,"4-[(3s,6r,7s,8as)-7-[(4-fluorophenyl)methylcarbamoyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]butyl-trimethylazanium",24113291.0,511.27151027209,2.4808000000000003,98.74
-BRD-K65248410,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4cc(Cl)cc(Cl)c4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1Cl,0.953290442,89715976,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4cc(Cl)cc(Cl)c4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1Cl,GCZGKDLWPRHWPZ-GWZHAIQQSA-N,"1-[(2r,3s)-2-[[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dichlorophenyl)urea",44537791.0,712.1292035,5.769100000000006,137.51
-BRD-K19102311,Cn1c2c(c(=S)[nH]c1=O)CCC2,1.069480108,89822791,Cn1c2c(c(=S)[nH]c1=O)CCC2,DCIZSXCAKGKDLN-UHFFFAOYSA-N,"1-methyl-4-thioxo-1,3,4,5,6,7-hexahydro-2h-cyclopenta[d]pyrimidin-2-one",21817844.0,182.05138394,0.93159,37.79
-BRD-K90019201,CCc1c(C)[nH]c(N2CCOCC2)nc1=O,0.885930723,89836196,CCc1c(C)[nH]c(N2CCOCC2)nc1=O,VMLIAWOVWDCAFH-UHFFFAOYSA-N,5-ethyl-6-methyl-2-morpholinopyrimidin-4-ol,135402562.0,223.132076784,0.4773199999999999,58.220000000000006
-BRD-K52745334,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccc(OC)cc3)O[C@@H]1CO2,0.962583651,89965038,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccc(OC)cc3)O[C@@H]1CO2,HTSORKLKEIPCLA-ODGPQVTHSA-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-[(4-methoxyphenyl)methyl]acetamide",54655962.0,511.231850396,2.3671999999999995,115.43000000000002
-BRD-K70973098,COCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)COC)ccc3O[C@H]2[C@@H](CO)O1,1.053994223,90022613,COCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)COC)ccc3O[C@H]2[C@@H](CO)O1,SHBCFUNHSZQMRX-YBLQJDFOSA-N,"2-[(1r,3r,4as,9ar)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b][1]benzofuran-3-yl]-n-(2-methoxyethyl)acetamide",54648458.0,408.1896512359999,0.4186000000000012,115.35000000000002
-PIPERONYLIC ACID,O=C(O)c1ccc2c(c1)OCO2,1.113175,90035406,O=C(O)c1ccc2c(c1)OCO2,VDVJGIYXDVPQLP-UHFFFAOYSA-N,piperonylic acid,7196.0,166.026608672,1.1134999999999995,55.760000000000005
-CORTEXOLONE,C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C)C1CC[C@]2(O)C(=O)CO,0.969435,90077226,C[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@]2(O)C(=O)CO,WHBHBVVOGNECLV-RCSFYLKVSA-N,11-deoxycortisol;cortexolone;reichstein's substance s,44308200.0,346.21440943999994,2.810800000000001,74.6
-MYRICETIN,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,0.96655,90151463,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,IKMDFBPHZNJCSN-UHFFFAOYSA-N,myricetin,5281672.0,318.03756728,1.6935999999999998,151.59
-DAPOXETINE HYDROCHLORIDE,CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1.Cl,0.51315,90152304,CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1.Cl,IHWDIQRWYNMKFM-BDQAORGHSA-N,dapoxetine hydrochloride,71352.0,341.154642068,5.3334000000000055,12.47
-BRD-K72903603,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,1.11456358,90195384,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,HBOMLICNUCNMMY-XLPZGREQSA-N,zidovudine,35370.0,267.096753896,-0.1962800000000001,133.07999999999998
-BRD-K34291222,Nc1ncnc2nc(N3CCOCC3)ncc12,0.952171498,90328024,Nc1ncnc2nc(N3CCOCC3)ncc12,NVTQTWYSTVDQFX-UHFFFAOYSA-N,"2-morpholin-4-ylpyrimido[4,5-d]pyrimidin-5-amine",2816900.0,232.107259004,-0.1614,90.05
-BRD-K95636105,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,1.465528717,90360715,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-K39702739,COc1cccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccccc4F)CC[C@@H]32)c1,0.9684245,90372882,COc1cccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccccc4F)CC[C@@H]32)c1,XBRBVMDUTPVCPX-BKXMBWNOSA-N,"(3r,6as,8s,10as)-8-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-3-hydroxy-n-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54658956.0,501.227513964,2.6820000000000004,109.36
-BRD-K16969291,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccccc2F)O1)N[C@H]1CCN(Cc2ccccc2)C1,0.958181647,90409514,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccccc2F)O1)N[C@H]1CCN(Cc2ccccc2)C1,SYGGXHBJBPLYDK-YTFMROOWSA-N,"2-[(3r,6as,8s,10as)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-[(3s)-1-benzylpyrrolidin-3-yl]acetamide",54659872.0,511.284634916,2.7158,74.27
-BRD-K44029733,Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccc5c(c4)OCO5)CC[C@@H]32)cc1,0.961140548,90444740,Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccc5c(c4)OCO5)CC[C@@H]32)cc1,HNAQDDNENYJUKU-ICQAOKEUSA-N,"2-[(3r,6as,8r,10as)-3-hydroxy-1-(4-methylphenyl)sulfonyl-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",54657806.0,532.187936984,1.7282199999999992,123.63000000000002
-BRD-M29976543,C[C@@H]1OC2=C(Cl)C(=O)N3CCC[C@H]3C[C@@]21O,0.965066702,90710037,C[C@@H]1OC2=C(Cl)C(=O)N3CCC[C@H]3C[C@@]21O,QNEYKUOZKDOOTK-HFJPGXAFSA-N,,,243.066220988,0.9813,49.77
-BRD-K02955048,Cc1cc(O)n(CCCO)c(=O)c1C#N,1.002394395,91064911,Cc1cc(O)n(CCCO)c(=O)c1C#N,GZMOOAWIQTUNFT-UHFFFAOYSA-N,,,208.084792244,0.1163999999999999,86.25
-BRD-K50544244,CCOC(=O)C(=O)NCc1nnnn1-c1ccccc1,1.037465491,91191795,CCOC(=O)C(=O)NCc1nnnn1-c1ccccc1,HBSNNEIMJFUDQE-UHFFFAOYSA-N,ethyl 2-oxo-2-(((1-phenyl-1h-tetrazol-5-yl)methyl)amino)acetate,44007489.0,275.101839276,-0.1584000000000001,99.0
-BRD-K12080982,COc1cc(C)nc(SCC(N)=O)n1,0.872045671,91264003,COc1cc(C)nc(SCC(N)=O)n1,JSAKXVRQXAMYQQ-UHFFFAOYSA-N,2-[(4-methoxy-6-methylpyrimidin-2-yl)thio]acetamide,3239009.0,213.057197592,0.37102,78.10000000000001
-METHYLBENZETHONIUM CHLORIDE,Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCC[N+](C)(C)Cc1ccccc1.[Cl-],0.15211,91316465,Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCC[N+](C)(C)Cc1ccccc1.[Cl-],QWZLBLDNRUUYQI-UHFFFAOYSA-M,"benzyldimethyl(2-(2-((4-(1,1,3,3-tetramethylbutyl)-o-tolyl)oxy)ethoxy)ethyl)ammonium chloride",5702238.0,461.306057328,3.384820000000002,18.46
-BRD-K13638100,COC(=O)Cc1c(C)[nH]c2ncnn2c1=O,1.050472314,91328923,COC(=O)Cc1c(C)[nH]c2ncnn2c1=O,LBNHIJDKQAZILS-UHFFFAOYSA-N,"methyl 2-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate",666837.0,222.07529018,-0.5584800000000003,89.35
-BRD-K54654939,Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCCCN4CCOCC4)CC[C@H]32)c1,1.143093919,91411421,Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCCCN4CCOCC4)CC[C@H]32)c1,XKUVGAVISPKRJG-KOVSNXQUSA-N,"2-[(3r,6ar,8r,10ar)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-(3-morpholin-4-ylpropyl)acetamide",54659417.0,525.250871588,0.521620000000004,117.64
-BRD-K04243882,Cc1ccc(Sc2c(-c3ccccc3)nc3sccn23)cc1,1.176548928,91442770,Cc1ccc(Sc2c(-c3ccccc3)nc3sccn23)cc1,PKJFISPEJIPHKO-UHFFFAOYSA-N,"6-phenyl-5-(p-tolylthio)imidazo[2,1-b]thiazole",746370.0,322.05984044800005,5.522420000000004,17.3
-BRD-K19587607,COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,1.134351745,91451244,COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,VVAWGODPWUSRRN-OUDXUNEISA-N,"n-[[(4s,5s)-2-[(2r)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylpyridine-4-carboxamide",54630001.0,539.209006776,3.2980000000000023,109.27
-BRD-M97302542,O=C(O)C(Cl)Cl.[NaH],1.067880526,91489300,O=C(O)C(Cl)Cl.[NaH],FLWQSOHPGISTPX-UHFFFAOYSA-N,,,151.940778976,0.2261999999999999,37.3
-BRD-A53953850,N[C@@H](CO)c1cccc(Br)c1,1.035538423,91520991,N[C@@H](CO)c1cccc(Br)c1,NWQRKZFQSCBVEY-QMMMGPOBSA-N,(2r)-2-amino-2-(3-bromophenyl)ethan-1-ol,66514250.0,214.99457604,1.4411999999999998,46.25
-PRAMOXINE HYDROCHLORIDE,CCCCOc1ccc(OCCCN2CCOCC2)cc1.Cl,0.980625,91555810,CCCCOc1ccc(OCCCN2CCOCC2)cc1.Cl,SYCBXBCPLUFJID-UHFFFAOYSA-N,pramoxine hydrochloride,73957.0,329.175771436,3.388400000000003,30.930000000000003
-GANGALEOIDIN,COC(=O)c1c(OC)cc2c(c1C)Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2,1.18975,91589015,COC(=O)c1c(OC)cc2c(c1C)Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2,RPHAAJGBADUATP-UHFFFAOYSA-N,gangaleoidin,4565183.0,412.0116581479999,4.435940000000003,91.29
-BRD-K14240676,COc1c(C)cnc2c1c(=O)n(CC#N)c(=O)n2C,0.896113921,91619921,COc1c(C)cnc2c1c(=O)n(CC#N)c(=O)n2C,YYPKPSBKEUTDSB-UHFFFAOYSA-N,"2-(5-methoxy-1,6-dimethyl-2,4-dioxo-1,2-dihydropyrido[2,3-d]pyrimidin-3(4h)-yl)acetonitrile",16820185.0,260.090940244,-0.0642000000000002,89.91
-BRD-K82476963,O=C(C[C@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccccc1,0.987784446,91847453,O=C(C[C@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccccc1,AKINIVRTVCZZOC-AQNXPRMDSA-N,"2-[(2r,5r,6r)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]-n-(2-phenylethyl)acetamide",54643041.0,419.242021156,0.0923000000000033,100.13
-BRD-K50246663,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccc(Cl)c(Cl)c1,0.745629388,91881348,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccc(Cl)c(Cl)c1,UOWBHWCQWGKIKE-HTUUBCJYSA-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]-n-[(3,4-dichlorophenyl)methyl]acetamide",54659160.0,560.0950911639999,3.1370000000000013,105.17
-BRD-K55402493,CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCN(C)CC3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21,0.877227715,92201295,CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCN(C)CC3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21,FWYJYEMGESFUGT-LXFBAYGMSA-N,"1-[3-[(2s,4s)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-2h-pyran-4-yl]indol-1-yl]ethanone",24746721.0,503.242021156,3.498400000000002,84.24000000000001
-CEFPODOXIME PROXETIL,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N/OC)c3csc(N)n3)[C@H]2SC1,1.2716,92233187,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N/OC)c3csc(N)n3)[C@H]2SC1,LTINZAODLRIQIX-OBEQYXGQSA-N,"(6r,7r)-7-[[2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 1-[oxo(propan-2-yloxy)methoxy]ethyl ester",441393.0,557.125019444,0.8270000000000015,180.97
-BRD-K03082695,O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCN1CCCCC1,1.083923829,92308311,O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCN1CCCCC1,ODPBSEVTJBXXEN-YZGWKJHDSA-N,"2-[(2s,3s,6s)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-6-yl]-n-(2-piperidin-1-ylethyl)acetamide",54643198.0,455.18902028,0.7807000000000004,107.97
-BRD-K06272585,Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NC4Cc5ccccc5C4)CC[C@H]32)c1,0.985547101,92414605,Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NC4Cc5ccccc5C4)CC[C@H]32)c1,VADHBDOSNPIBTA-YSFYHYPLSA-N,"2-[(3r,6ar,8r,10ar)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-(2,3-dihydro-1h-inden-2-yl)acetamide",54658268.0,504.204255744,0.3918000000000021,122.99
-BRD-A99036257,C=CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccccc1,1.124313634,92725723,C=CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccccc1,TUIKFCGHAGMUKR-CQSZACIVSA-N,"n'-[[(2r)-3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-n-prop-2-enyloxamide",7066729.0,367.120191772,-0.1578999999999983,104.81
-BRD-K82824976,CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C,0.972154428,92795380,CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C,XOJAHRJNCMVABE-GUXCAODWSA-N,"(4s,7r,8r)-8-methoxy-4,7,10-trimethyl-11-oxo-n-propan-2-yl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide",54631993.0,552.2229404999999,2.914600000000001,117.28
-BRD-A18403956,Cc1cc(=O)oc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12,1.015663472,92866342,Cc1cc(=O)oc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12,YUDPTGPSBJVHCN-AMMHQNNLSA-N,"4-methyl-7-[(2r,3s,4r,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one",1788851.0,338.100167536,-0.7198800000000007,129.59
-IMIPRAMINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl,0.90542,93182779,CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl,XZZXIYZZBJDEEP-UHFFFAOYSA-N,imipramine hydrochloride,8228.0,316.17062648,4.296800000000005,6.48
-DEXTROMETHORPHAN HYDROBROMIDE,Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,0.67455,93291752,Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,MISZALMBODQYFT-URVXVIKDSA-N,dextromethorphan hydrobromide,5464025.0,351.119776552,3.961300000000002,12.47
-BRD-K94427895,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]3c3ccc(O)cc3)cc2)[C@]12C(=O)Nc1ccc(I)cc12,1.25053143,93482216,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]3c3ccc(O)cc3)cc2)[C@]12C(=O)Nc1ccc(I)cc12,FQIYVUPQJGKWHQ-SCZGZTJRSA-N,"prop-2-enyl (3s,3's,4'r,6's,8'r,8'ar)-6'-[4-[2-[(6r,7s,8as)-6-(4-hydroxyphenyl)-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",23777585.0,1028.2129562599998,6.007200000000006,190.11
-ACEXAMIC ACID,CC(=O)NCCCCCC(=O)O,0.968405,93677041,CC(=O)NCCCCCC(=O)O,WDSCBUNMANHPFH-UHFFFAOYSA-N,acexamic acid,2005.0,173.10519334,0.7674999999999998,66.4
-BRD-K06227368,NCC[C@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@@H](CO)O1,1.225158923,93690650,NCC[C@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@@H](CO)O1,LUJHAHFAVUKRFR-MGPQQGTHSA-N,"n-[(2s,3r,6r)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclohexanecarboxamide",54645124.0,284.209992756,0.9401999999999996,84.58
-BRD-K95825174,OC[C@@H]1CN(CCN2CCOCC2)C[C@H](n2cnc3c(NC4CCC4)ncnc32)O1,1.041950852,93697662,OC[C@@H]1CN(CCN2CCOCC2)C[C@H](n2cnc3c(NC4CCC4)ncnc32)O1,ZCWGLUFPNYWOMM-DLBZAZTESA-N,"[(2s,6r)-6-[6-(cyclobutylamino)purin-9-yl]-4-(2-morpholin-4-ylethyl)morpholin-2-yl]methanol",49786656.0,417.24883785200007,0.3146000000000017,100.8
-BRD-A38725185,O=S1(=O)CC[C@H](S(=O)(=O)N2CCOCC2)C1,1.061586362,93933407,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-K87395557,Cn1c(=O)[nH]c(=O)c2c(=O)cc[nH]c21,1.141471325,93981174,Cn1c(=O)[nH]c(=O)c2c(=O)cc[nH]c21,BECQUZPRRHLKAP-UHFFFAOYSA-N,"5-hydroxy-1-methylpyrido[2,3-d]pyrimidine-2,4(1h,3h)-dione",33677237.0,193.048741084,-1.0849000000000002,87.72
-BRD-K18179332,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,1.018668033,94151934,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-CEYNDMKZSA-N,"n-[(4r,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",54632436.0,528.274798504,2.9722000000000017,91.42
-BRD-A40831535,COc1ccc(CC[C@@H](OC(=O)[C@H]2CCCCN2C(=O)Cc2ccccc2)c2cccc(OCC(=O)O)c2)cc1OC,0.901913402,94193001,COc1ccc(CC[C@@H](OC(=O)[C@H]2CCCCN2C(=O)Cc2ccccc2)c2cccc(OCC(=O)O)c2)cc1OC,SAVJQJYEOVAGCP-VSGBNLITSA-N,,,575.2519171439999,5.008100000000004,111.60000000000002
-BRD-K75528527,CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3cccc(F)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C,0.805400934,94438013,CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3cccc(F)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C,FEKCRXRPKGMVOW-RLSLOFABSA-N,"1-[[(4s,5r)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea",54621046.0,531.220320408,3.045500000000001,99.18
-BRD-K52184420,O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1,1.169014668,94475860,O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1,HZYAIKCNCGBDKG-QHMPLAMHSA-N,"n-[(1s,3r,4ar,9as)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide",54645920.0,608.215865984,5.160800000000004,124.58000000000004
-RIBOFLAVIN,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C,0.926115,94518884,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C,AUNGANRZJHBGPY-MBNYWOFBSA-N,riboflavin binding protein from chicken egg white,6759.0,376.13828436,-1.7235599999999989,161.56
-BRD-K60621917,O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccncn1,1.07173205,94536823,O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccncn1,LTEMDBJMCLHMAZ-KURKYZTESA-N,"4-fluoro-n-[(2r,3r,6s)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2h-pyran-3-yl]benzamide",54642934.0,400.1546833720001,0.7364999999999994,113.44
-DINITOLMIDE,Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],0.794755,94560541,Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],ZEFNOZRLAWVAQF-UHFFFAOYSA-N,dinitolmide,3092.0,225.038570324,0.91032,129.37
-BRD-K78720353,CS(=O)(=O)Nc1ccccc1O,0.953058965,94580688,CS(=O)(=O)Nc1ccccc1O,KVHRISPSSMDQOB-UHFFFAOYSA-N,n-(2-hydroxyphenyl)methanesulfonamide,316696.0,187.030314148,0.7636999999999998,66.4
-BRD-K85823290,Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](NS(=O)(=O)c3ccccc3Cl)[C@@H](CO)O2)cc1,0.970924416,94586472,Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](NS(=O)(=O)c3ccccc3Cl)[C@@H](CO)O2)cc1,GZSVWGYMFGXFHT-PWIZWCRZSA-N,"2-chloro-n-[(2s,3r,6s)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]benzenesulfonamide",54644147.0,502.0999062639999,2.2038199999999994,121.8
-OZAGREL HYDROCHLORIDE,O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,1.15985,94789836,O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,SHZKQBHERIJWAO-UHFFFAOYSA-N,3-[4-(1-imidazolylmethyl)phenyl]-2-propenoic acid,4646.0,228.089877624,2.0292,55.12
-ALLOPURINOL,O=c1[nH]cnc2[nH]ncc12,1.06485,94833677,O=c1[nH]cnc2[nH]ncc12,OFCNXPDARWKPPY-UHFFFAOYSA-N,allopurinol,135401907.0,136.038510748,-0.3538,74.43
-BRD-K66951497,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O,0.864500979,95106882,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",54629030.0,506.2450579359999,2.2261999999999995,107.38
-BRD-K50291875,C[C@H](NC(=O)C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,0.989331058,95313813,C[C@H](NC(=O)C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,NQVHKOMHSOOYQX-MTFMMBMASA-N,"2-[(2s,3r,6s)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2h-pyran-6-yl]-n-[(1s)-1-phenylethyl]acetamide",54640508.0,417.226371092,0.3868000000000023,100.13
-BRD-K33152096,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCCC1,0.980114762,95370811,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCCC1,QDBHDTVABPFXGM-YXPKMTABSA-N,"2-[(3r,6as,8r,10as)-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-(2-piperidin-1-ylethyl)acetamide",60193673.0,529.201334552,1.6302000000000003,108.41
-BRD-K94237208,NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1,1.055780627,95407070,NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1,OLEOCPWWWIUKOR-UHFFFAOYSA-N,"2-[[5-[(2,4-dioxo-1h-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide",4164921.0,358.08480930800005,-0.1878999999999999,139.51999999999998
-BRD-K93952147,O=C(NCc1ccco1)c1nc2ncccn2n1,0.988459779,95754755,O=C(NCc1ccco1)c1nc2ncccn2n1,RMMKZBLTXUBAKJ-UHFFFAOYSA-N,"n-(2-furylmethyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide",821828.0,243.075624528,0.6473,85.32000000000001
-BRD-K14343847,CC(C)Cn1cnc2ccccc21,0.847626431,95960158,CC(C)Cn1cnc2ccccc21,VZDLNMJLPUIVIN-UHFFFAOYSA-N,1-isobutyl-1h-benzimidazole,915305.0,174.115698448,2.692300000000001,17.82
-ISOVALERAMIDE,CC(C)CC(N)=O,0.913275,96198794,CC(C)CC(N)=O,SANOUVWGPVYVAV-UHFFFAOYSA-N,isovaleramide,10930.0,101.084063972,0.5178000000000001,43.09
-BRD-K08382205,Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)c1,1.058929903,96200339,Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)c1,RVDWTGCIOVVFDR-ZCNNSNEGSA-N,"n-[(2r,3r,6s)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-1-methylimidazole-4-sulfonamide",54641289.0,477.204590092,0.3458000000000015,117.0
-BRD-K64536654,O=C(C[C@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccccc1,1.025039972,96804033,O=C(C[C@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccccc1,AKINIVRTVCZZOC-AABGKKOBSA-N,"2-[(2r,5s,6r)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]-n-(2-phenylethyl)acetamide",54643037.0,419.242021156,0.0923000000000033,100.13
-BRD-K54431311,NCC[C@H]1CC[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1,1.20973051,96890034,NCC[C@H]1CC[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1,DUQQDWAUZUWJHX-SWHYSGLUSA-N,"n-[(2r,3s,6r)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-2-fluorobenzamide",54638440.0,296.153620752,0.8127999999999995,84.58
-BRD-K76613438,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1.101444175,96918465,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,OKUGUNDXBGUFPA-OCGSKHJZSA-N,beta-phenylethanol beta-d-rutinoside,11166301.0,430.18389715999984,-2.102599999999998,158.3
-BRD-K89838866,Cn1cnc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)c1,0.840456406,96976513,Cn1cnc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)c1,RVDWTGCIOVVFDR-AABGKKOBSA-N,"n-[(2r,3s,6r)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]-1-methyl-4-imidazolesulfonamide",54641283.0,477.204590092,0.3458000000000015,117.0
-BRD-K77793424,CCC(=O)Nc1ccc(C)cc1C,0.98208188,96979219,CCC(=O)Nc1ccc(C)cc1C,HQYJBDRADQYZIZ-UHFFFAOYSA-N,"2',4'-dimethylpropionanilide",347702.0,177.1153641,2.6519400000000006,29.1
-BRD-K51640585,COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCN(C)CC4)CC[C@H]32)c1,0.966799903,97029722,COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCN(C)CC4)CC[C@H]32)c1,QRNOCFVGTMPGIX-BZNRXQDOSA-N,"2-[(3s,6ar,8s,10ar)-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]-1-(4-methylpiperazin-1-yl)ethanone",54660028.0,497.21957146000005,0.1573000000000024,108.85
-BRD-K27893663,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCCN1CCCCC1,0.987975125,97366648,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCCN1CCCCC1,CZAKYJRKVUTNOB-RLBLXZPPSA-N,"2-[(3s,6ar,8s,10ar)-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]-n-(2-piperidin-1-ylethyl)acetamide",54659688.0,513.230885092,1.1159000000000008,108.41
-BRD-K32870403,O=C(CN1CCOCC1)N[C@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO,1.038171271,97560363,O=C(CN1CCOCC1)N[C@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO,BLQFBUSGGJWCTG-XYJFISCASA-N,"n-[(2s,3s,6s)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-morpholin-4-ylacetamide",54645026.0,393.237604472,-0.0974999999999974,101.74
-BRD-K36434096,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1ccccc1F,1.399389757,97563448,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",54622097.0,500.214506756,3.4878000000000027,70.08
-TOLAZOLINE HYDROCHLORIDE,Cl.c1ccc(CC2=NCCN2)cc1,1.06312,97590567,Cl.c1ccc(CC2=NCCN2)cc1,RHTNTTODYGNRSP-UHFFFAOYSA-N,tolazoline hydrochloride,6048.0,196.076726096,1.6525999999999996,24.39
-BRD-K07991404,COc1ccccc1CNS(C)(=O)=O,0.928557245,97669674,COc1ccccc1CNS(C)(=O)=O,UCEUEIAMBYYPNY-UHFFFAOYSA-N,n-(2-methoxybenzyl)methanesulfonamide,669029.0,215.061614276,0.7444,55.4
-RAFOXANIDE,O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O,1.4094,97672016,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-K74987780,O=C(C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCc1cccc(F)c1,0.92580331,97942480,O=C(C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCc1cccc(F)c1,YBKWUZNDQMZJNP-QRVBRYPASA-N,"n-[(3-fluorophenyl)methyl]-2-[(2r,3r,6s)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2h-pyran-6-yl]acetamide",54641089.0,421.201299216,-0.0350999999999979,100.13
-DIHYDROFISSINOLIDE,COC(=O)C[C@H]1C(C)(C)[C@@H](OC(C)=O)[C@@H]2CC3C(CC[C@]4(C)C3CC(=O)O[C@H]4c3ccoc3)[C@@]1(C)C2=O,1.02755,98002299,COC(=O)C[C@H]1C(C)(C)[C@@H](OC(C)=O)[C@@H]2CC3C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O,INDUNANCUDNZJY-BMJUORMOSA-N,dihydrofissinolide,6708502.0,514.256668176,4.662400000000004,109.11
-BRD-K35615823,COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#CC4(O)CCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1,1.123998334,98009368,COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#CC4(O)CCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1,UFPGTWMRZCUHBI-BERHBOFZSA-N,"1-[[(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]-3-(3-methoxyphenyl)-1-methylurea",54618189.0,585.2508715879999,3.2843000000000018,128.64
-BRD-K09491071,CCCNC(=O)N(C)C[C@H]1Oc2cc(C#Cc3cccc(F)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C,0.912382092,98303801,CCCNC(=O)N(C)C[C@H]1Oc2cc(C#Cc3cccc(F)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C,FEKCRXRPKGMVOW-ZYLNGJIFSA-N,"1-[[(4s,5s)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea",54621042.0,531.220320408,3.045500000000001,99.18
-BRD-K24680656,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C(=O)CN(C)C,0.988977175,98471666,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C(=O)CN(C)C,ZBRRJWAORMEAIG-IPJJNNNSSA-N,"2-(dimethylamino)-n-[[(4s,5r)-8-[3-(dimethylamino)prop-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-methylacetamide",54629451.0,494.256291316,0.3883000000000036,93.62999999999998
-BRD-K57369544,O=C(NO)c1cccc(C(=O)N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)c1,0.935957315,98505658,O=C(NO)c1cccc(C(=O)N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)c1,UMIAWHOWWZEGAX-ZDCRXTMVSA-N,,,371.0964791239999,-2.9506,209.01
-beta-CARYOPHYLLENE ALCOHOL,CC12CCCC(O)(C1)C1CC(C)(C)C1CC2,0.957665,98521080,CC12CCCC(O)(C1)C1CC(C)(C)C1CC2,FUQAYSQLAOJBBC-UHFFFAOYSA-N,beta-caryophyllene alcohol,61125.0,222.198365452,3.7539000000000025,20.23
-BRD-K31821778,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCOC(=O)NCCCCCC(=O)NO)O[C@@]3(C(=O)N(Cc4ccccc4)c4ccc(NC(=O)[C@@H](C)OC(=O)NCCCCCC(=O)NO)cc43)[C@H]2C)cc1,0.933770431,98577839,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCOC(=O)NCCCCCC(=O)NO)O[C@@]3(C(=O)N(Cc4ccccc4)c4ccc(NC(=O)[C@@H](C)OC(=O)NCCCCCC(=O)NO)cc43)[C@H]2C)cc1,VFSNCENUEVUVPQ-IIVFFIDGSA-N,,,932.435148018,5.759100000000006,243.18999999999997
-BRD-K04135474,O=C(N[C@H]1CC[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccc2c(c1)OCO2,0.952340926,98605079,O=C(N[C@H]1CC[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccc2c(c1)OCO2,QGLUNKSPMGXQAS-MPGHIAIKSA-N,"n-[(2r,3s,6s)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide",54642424.0,406.1740011719999,0.3025000000000005,106.56000000000002
-BRD-K94916272,COCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C,0.835188202,98688783,COCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C,QYWLPXAUJWIZSG-MZLICYQSSA-N,"n-[[(4s,5s)-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",54623829.0,500.1981077439999,1.9598,96.38
-BRD-K97946004,CCOC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C,0.885836261,98909439,CCOC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C,OBJUKURLMFMQOH-VYDXJSESSA-N,"n-[[(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]-n-methylcarbamic acid ethyl ester",44505763.0,411.248169156,0.8909000000000011,110.01999999999998
-SOLIFENACIN SUCCINATE,O=C(O)CCC(=O)O.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,0.824665,99516582,O=C(O)CCC(=O)O.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,RXZMMZZRUPYENV-VROPFNGYSA-N,solifenacin succinate,216457.0,480.226036744,3.8007000000000017,107.37999999999998
-BRD-A21938061,O[C@@H]1[C@H]2[C@H]3C[C@H]1N[C@@H]1[C@@H]2C[C@H]3[C@H]1O,1.010871159,99574683,O[C@@H]1[C@@H]2C[C@H]3[C@H]1N[C@@H]1C[C@@H]2[C@@H]3[C@H]1O,SMBLQMUYHKLTGT-AYJCANOWSA-N,,,181.11027872,-0.6656000000000004,52.49
-EUPATORIOCHROMENE,CC(=O)c1cc2c(cc1O)OC(C)(C)C=C2,1.1014,99797482,CC(=O)c1cc2c(cc1O)OC(C)(C)C=C2,SVUVYHFYZBCYRF-UHFFFAOYSA-N,eupatoriochromene,100768.0,218.094294308,2.7790000000000017,46.53
-BRD-A72336417,COCCN1C[C@H](C(=O)O)CC1=O,1.044978171,99974662,COCCN1C[C@H](C(=O)O)CC1=O,SQFXUCKQOKOBLC-ZCFIWIBFSA-N,(3r)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid,7061675.0,187.084457896,-0.4341000000000006,66.84
+Name,SMILES,Mean,id,smiles,inchikey,pubchem_id,mwt,clogp,tpsa
+BRD-K37015376,O=C(N[C@@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CCOCC1,1.085274508,10007824,O=C(N[C@@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CCOCC1,INOAIBAAQYWPCB-RCCFBDPRSA-N,54639858.0,422.2529201879999,0.8810999999999991,118.73000000000002
+BRD-K53797291,CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,0.908936353,10022636,CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,YHBHFYCRYPGHOF-STSQHVNTSA-N,54622822.0,507.220320408,3.3111000000000024,99.18
+NADIFLOXACIN,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0.15333,10033206,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,JYJTVFIEFKZWCJ-UHFFFAOYSA-N,4410.0,360.148535372,2.3071,82.77000000000001
+BRD-K64283867,O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)N1CCOCC1,0.813169327,10034391,O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)N1CCOCC1,VXHQKWZINWSVBF-LGCHTUQSSA-N,54648425.0,506.1523004239999,1.8698,114.4
+HALAZONE,O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1,0.988995,10040046,O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1,XPDVQPODLRGWPL-UHFFFAOYSA-N,3552.0,268.93163400000003,1.6831,74.67999999999999
+ERGOSTEROL ACETATE,CC(=O)OC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)/C=C/C(C)C(C)C)C1(C)C,1.3142,10058163,CC(=O)OC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)/C=C/C(C)C(C)C)C1(C)C,NZNSOPHQRHNYSM-UHFFFAOYSA-N,4035379.0,466.38108084,8.537700000000006,26.3
+BRD-A09994978,NNC(=O)[C@@H]1C(c2ccccc2)[C@H]1C(=O)NN,0.995020065,10073123,NNC(=O)[C@@H]1C(c2ccccc2)[C@H]1C(=O)NN,VOUQHYYGUTYYKN-RKDXNWHRSA-N,6923999.0,234.111675688,-1.0039999999999991,110.24
+BRD-A52877146,CC[C@@H](C)C(=O)O[C@H]1[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C,1.084459319,10087749,CC[C@@H](C)C(=O)O[C@H]1[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C,OVTKCGJIOHGDAN-WAMPHMLXSA-N,,554.287968304,5.752800000000006,109.11
+BRD-K66187822,O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2F)O[C@@H]1CO,1.14220555,10087846,O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2F)O[C@@H]1CO,OCKURQXTXDTUJZ-KBAYOESNSA-N,54639368.0,459.1839348999999,-0.1489999999999977,117.20000000000002
+BRD-K70314470,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)N(CC)CC)CC2)CC1,1.119442475,10090892,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)N(CC)CC)CC2)CC1,AGFJICQANHQZIQ-UHFFFAOYSA-N,3239360.0,404.209341124,0.5857000000000023,90.46999999999998
+COUMOPHOS,CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,0.9332,10102264,CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,BXNANOICGRISHX-UHFFFAOYSA-N,2871.0,362.0144589219999,4.431120000000004,57.900000000000006
+BRD-K84429810,CCOC(=O)CC1=NNC(=N)SC1,0.96049723,10132006,CCOC(=O)CC1=NNC(=N)SC1,SKISAONJDMZROQ-UHFFFAOYSA-N,431905.0,201.057197592,0.5667699999999998,74.53999999999999
+BRD-K02369635,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)O[C@]3(C(=O)N(Cc4ccc(N5CCC5=O)cc4)c4ccccc43)[C@H]2C)cc1,0.7853731,10154195,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)O[C@]3(C(=O)N(Cc4ccc(N5CCC5=O)cc4)c4ccccc43)[C@H]2C)cc1,URSKOVULNBZBSP-ABYFOEMBSA-N,23806811.0,729.323412754,5.530600000000005,99.61999999999998
+BRD-K39405645,Cn1cnc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)Nc3ccccc3)O[C@H]2CO)c1,0.980768711,10158444,Cn1cnc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)Nc3ccccc3)O[C@H]2CO)c1,ULZZZJUUNXPIRT-JYJNAYRXSA-N,54644662.0,408.146740868,0.6356999999999993,122.55
+BRD-K68350818,O=C(CS)NCCCCCNC(=O)[C@H]1C[C@H]2C(=O)NCC(=O)N2[C@H]1c1cccc(OCCO)c1,0.840703049,10170706,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,-0.2217999999999975,137.07
+BOLDINE,COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C,0.94046,10185945,COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C,LZJRNLRASBVRRX-UHFFFAOYSA-N,248507.0,327.14705815200006,2.867100000000001,62.16
+BRD-K21771449,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1,0.97824677,10185981,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1,XRXVGTRBMNTJPS-FIKGOQFSSA-N,44494070.0,513.181267804,1.7766999999999993,117.86
+BRD-K64029871,O=C(NCCC1=CCCCC1)c1sc2ccccc2c1Cl,1.031864932,10230583,O=C(NCCC1=CCCCC1)c1sc2ccccc2c1Cl,DBVBUNSBZFMHNP-UHFFFAOYSA-N,681322.0,319.079762876,5.175000000000003,29.1
+BRD-K75571073,CCn1c(=S)ccc2ccccc21,1.109987167,10231859,CCn1c(=S)ccc2ccccc21,VLTARJPKMNCLCX-UHFFFAOYSA-N,5052480.0,189.061220352,3.390690000000002,4.93
+BRD-K74596982,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)N[C@@H]1CCN(Cc2ccccc2)C1,1.029757836,10249326,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)N[C@@H]1CCN(Cc2ccccc2)C1,IAYWLRNWEIWCBL-UXLGTYSXSA-N,54659923.0,577.201334552,2.4188,108.41
+BRD-A21402098,CC[C@@H](CO)NC(=O)c1ccc(N)cc1,1.013810638,10283502,CC[C@@H](CO)NC(=O)c1ccc(N)cc1,GAMWLCYIWNUQSS-JTQLQIEISA-N,797112.0,208.121177752,0.7695000000000001,75.35
+CARAZOLOL,CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12,0.92274,10283535,CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12,BQXQGZPYHWWCEB-UHFFFAOYSA-N,71739.0,298.168127944,3.0588000000000006,57.28
+BRD-K53720386,O=C(N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CCOCC1,0.999190833,10291082,O=C(N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CCOCC1,INOAIBAAQYWPCB-KZNAEPCWSA-N,54639860.0,422.2529201879999,0.8810999999999991,118.73000000000002
+BRD-A00134384,N#C[C@H](N)c1ccc(Cl)cc1,0.998012487,10300887,N#C[C@H](N)c1ccc(Cl)cc1,JAUKOLRHHAJVST-QMMMGPOBSA-N,28699886.0,166.029775904,1.86338,49.81
+VINCAMINE,CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@](O)(C(=O)OC)C1)[C@@H]32,0.93284,10320646,CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@](O)(C(=O)OC)C1)[C@@H]32,RXPRRQLKFXBCSJ-HLAWJBBLSA-N,637570.0,354.1943426919999,2.952500000000001,54.7
+BRD-K33005991,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NC1CCC1,0.981204367,10321777,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NC1CCC1,CTCPSWIUXSZTMR-YDZRNGNQSA-N,54658423.0,403.210721028,0.8898999999999995,100.99
+BRD-K68001042,O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1,1.104560075,10365428,O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1,GSQYQSMPSCYPFS-WDSOQIARSA-N,54643362.0,475.1543843599999,0.3653000000000022,117.20000000000002
+BRD-K18547292,O=C(NCc1csnn1)c1csnn1,0.912790045,10368294,O=C(NCc1csnn1)c1csnn1,YVSWXSBRWPISCI-UHFFFAOYSA-N,60173712.0,226.99355178,0.3196,80.66000000000001
+BRD-K37708444,O=C(C[C@@H]1C=C[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCc1ccncn1,0.892501107,10371711,O=C(C[C@@H]1C=C[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCc1ccncn1,IRXKKCPKACPSJV-GVDBMIGSSA-N,53382641.0,383.1593541520001,-0.0075999999999993,126.33
+BRD-K03006118,CC(C)c1ccc2[nH]c(=O)c(CCN)cc2c1,1.018991246,10392637,CC(C)c1ccc2[nH]c(=O)c(CCN)cc2c1,SLEKJGWRVYHWGK-UHFFFAOYSA-N,24265218.0,230.141913196,2.1527000000000003,58.88
+BRD-K83378153,CCc1nn(C)c2c(=O)c(=O)c2n(C)[nH]1,1.149910071,10396440,CCc1nn(C)c2c(=O)c(=O)c2n(C)[nH]1,XWOYRLVZSLUXTQ-UHFFFAOYSA-N,2826617.0,208.096025624,-0.4773000000000002,72.68
+BRD-K32163723,O=C(N[C@@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccc2c(c1)OCO2,1.117723472,10397418,O=C(N[C@@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccc2c(c1)OCO2,QGLUNKSPMGXQAS-RKVPGOIHSA-N,54642426.0,406.1740011719999,0.3025000000000005,106.56000000000002
+BRD-K54185445,O=C(C[C@@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccncc1,1.000492509,10399077,O=C(C[C@@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccncc1,VZOOIERTWAZELN-GBESFXJTSA-N,60186087.0,418.22162006,-0.7366999999999957,113.02
+BRD-K92700781,O=C(CN1CCOCC1)NCC[C@@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@@H](CO)O1,1.011328706,10413505,O=C(CN1CCOCC1)NCC[C@@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@@H](CO)O1,MSXVOGFBDSGFQQ-KFKAGJAMSA-N,54640460.0,423.21694928,0.3025000000000029,100.13
+BRD-K41963988,NCCc1nnc2n1CCCCC2,0.987834327,10423215,NCCc1nnc2n1CCCCC2,DDBDAGJRFYTMCK-UHFFFAOYSA-N,16370764.0,180.13749651199998,0.5056999999999992,56.73
+BRD-K93001651,C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1c1cccc(OCCO)c1,1.112529231,10426744,C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1c1cccc(OCCO)c1,RGRXNMWANVWRAZ-MLCQCVOFSA-O,23748534.0,487.29149676809,0.9231000000000028,99.18
+BRD-K64670919,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(N3C(=O)c4cccc5cccc3c45)ccc21,1.150591527,10447668,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(N3C(=O)c4cccc5cccc3c45)ccc21,YTRQDACFNXNEIT-KAGUHJDCSA-N,23806197.0,775.3189960700001,7.652400000000009,110.02
+BRD-K93116153,CC(=O)Oc1cncc(C(=O)O)c1,1.032280218,10449319,CC(=O)Oc1cncc(C(=O)O)c1,UBYMGSCOQGPLSA-UHFFFAOYSA-N,770216.0,181.037507704,0.7051000000000001,76.49
+beta-AMYRIN ACETATE,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4(C)CC[C@]23C)C1(C)C,1.1516,10471095,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4(C)CC[C@]23C)C1(C)C,UMRPOGLIBDXFNK-PLIKLMKUSA-N,6708527.0,468.396730904,8.739700000000004,26.3
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+THIOGUANINE,Nc1nc2nc[nH]c2c(=S)[nH]1,0.991065,15021852,Nc1nc2nc[nH]c2c(=S)[nH]1,WYWHKKSPHMUBEB-UHFFFAOYSA-N,2723601.0,167.02656616,0.59769,83.38
+BRD-K56576097,COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.007677281,15168695,COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,JQAMUOLHJPIMRA-ZYLNGJIFSA-N,54623761.0,504.209421376,2.724200000000002,79.31
+BRD-A72354188,NC(=S)N[C@H]1C[C@@H]2C=C[C@H]1C2,1.087643275,15180583,NC(=S)N[C@H]1C[C@@H]2C=C[C@H]1C2,LBGARRDHDRSGJO-VQVTYTSYSA-N,15978043.0,168.072119384,0.7842000000000002,38.05
+BRD-K97348307,O=C(O)c1c(O)c2c([nH]c1=O)CCCC2,0.151924366,15267080,O=C(O)c1c(O)c2c([nH]c1=O)CCCC2,FDIGYYZRHHQOGL-UHFFFAOYSA-N,54730329.0,209.068807832,0.6575,90.39
+BRD-K28230277,Cc1cc(C)c(S(N)(=O)=O)cc1S(N)(=O)=O,0.928981318,15343532,Cc1cc(C)c(S(N)(=O)=O)cc1S(N)(=O)=O,ZNQJWUISJISGSX-UHFFFAOYSA-N,555180.0,264.023848864,-0.4017599999999992,120.32
+MEROGEDUNIN,CC1=C2C(O)C(=O)OC3CC4C(C)(C)C(=O)C=C[C@]4(C)C(CC1)[C@]23C,0.91661,15393670,CC1=C2C(O)C(=O)OC3CC4C(C)(C)C(=O)C=C[C@]4(C)C(CC1)[C@]23C,XQOSNJUURCKQGN-AXSGJTORSA-N,6708642.0,344.198759376,3.1968000000000023,63.6
+BRD-K21491412,C/C=C/c1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccccc1OC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.082049431,15459492,C/C=C/c1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccccc1OC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,GLSIKXYYTOWPFM-YDHSSHFGSA-N,,538.1807434279999,2.817600000000002,113.45
+ANTIMYCIN A (A1 shown),CCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C,0.828675,15778130,CCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C,ZVYMCLIDNNTNCL-GFRRLMGDSA-N,5702199.0,534.2577307959999,3.090300000000001,157.32999999999998
+BRD-K36605987,O=C(O)c1cncc(C(=O)O)c1,0.990512953,16003438,O=C(O)c1cncc(C(=O)O)c1,MPFLRYZEEAQMLQ-UHFFFAOYSA-N,10366.0,167.02185764,0.478,87.49
+BRD-K99474604,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@H]1CN(C)C(=O)c1cnccn1,0.743673164,16073346,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2cnccn2)Oc2cc(C#CCC3CCCC3)ccc2S1(=O)=O,IVUSNLXISHLOEW-UZINWLIJSA-N,54627488.0,540.240641252,2.949200000000002,112.93
+CAPSANTHIN,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,1.0574,16205550,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,VYIRVAXUEZSDNC-YXQOSMAKSA-N,441653.0,584.422945652,9.806299999999997,57.53
+"3,4'-DIHYDROXYFLAVONE",O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12,1.25575,16228121,O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12,GPGOCTLAUAHUQO-UHFFFAOYSA-N,688715.0,254.0579088,2.871200000000001,70.67
+BRD-K72204931,NNC(=O)c1ccc(/C=N\O)nc1,1.140313049,16283450,NNC(=O)c1ccc(/C=N\O)nc1,BJNNYFVNWFYHSH-UHFFFAOYSA-N,135494954.0,180.064725496,-0.5068000000000004,100.6
+BRD-K01779413,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.881925243,16552250,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,NGIDYOSCADMKPS-CMCWBKRRSA-N,54620508.0,515.209006776,1.2836,120.27
+HOMOSALATE,CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1,1.22355,16640462,CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1,WSSJONWNBBTCMG-UHFFFAOYSA-N,8362.0,262.156894564,3.7638000000000025,46.53
+PIPERIDOLATE HYDROCHLORIDE,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1.Cl,1.2797,16748368,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1.Cl,RBGWCEWDAHDPEH-UHFFFAOYSA-N,8520.0,359.165206752,4.267800000000005,29.54
+COLISTIMETHATE SODIUM,CCC(C)C1NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)CCCCC(C)C)C(C)O)CCNC(=O)C(C(C)O)NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(C(C)CC)NC1=O.[Na+].[Na+].[Na+].[Na+].[Na+],0.15813,16794485,CCC(C)C1NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)CCCCC(C)C)C(C)O)CCNC(=O)C(C(C)O)NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(C(C)CC)NC1=O.[Na+].[Na+].[Na+].[Na+].[Na+],LYQBWQQPMNCRCJ-UHFFFAOYSA-I,5702027.0,1734.521973055999,-25.14350000000004,706.7099999999999
+LINACLOTIDE (1 mg/ml),C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N2,0.95945,16903644,C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N2,KXGCNMMJRFDFNR-WDRJZQOASA-N,16158208.0,1525.3899205479993,-5.93920000000003,573.9099999999999
+TEMAZEPAM,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,1.3434,17112874,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,SEQDDYPDSLOBDC-UHFFFAOYSA-N,5391.0,300.066555336,2.4722,52.900000000000006
+BRD-K45353197,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)N[C@@H](CC(C)C)C(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccc(I)cc12,1.172437824,17145577,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)N[C@@H](CC(C)C)C(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccc(I)cc12,IYKOPPMGXPVMEH-MNNCGDCDSA-N,24868971.0,1128.301771264,7.087400000000009,199.34
+VALINE (L),CC(C)[C@H](N)C(=O)O,1.03864,17197112,CC(C)[C@H](N)C(=O)O,KZSNJWFQEVHDMF-BYPYZUCNSA-N,6287.0,117.078978592,0.0543,63.32000000000001
+BRD-A58677218,Cc1cc(C)n([C@@H](CC(=O)O)C(=O)O)n1,0.962693187,17242553,Cc1cc(C)n([C@@H](CC(=O)O)C(=O)O)n1,HIDNTNUHODANDK-ZETCQYMHSA-N,7047479.0,212.079706864,0.60034,92.42
+TILORONE,CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2,1.04822,17324980,CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2,MPMFCABZENCRHV-UHFFFAOYSA-N,5475.0,410.256942948,4.339200000000004,42.01
+CEFPROZIL,C/C=C\C1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1,1.079135,17485515,C/C=C\C1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1,WDLWHQDACQUCJR-UHFFFAOYSA-N,2646.0,389.104541708,0.7067000000000008,132.96
+BRD-K31036503,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)Cc1cncnc1,0.767774829,17738606,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)Cc1cncnc1,GVDJVSBPXRZCOM-WOVHNISZSA-N,54618572.0,512.245726632,2.9189000000000016,95.86
+CHLORAMBUCIL,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,0.941515,17774388,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,JCKYGMPEJWAADB-UHFFFAOYSA-N,2708.0,303.07928420800005,3.377900000000002,40.54
+BRD-K68594563,CCCC1CCC(c2ccc(OC(=O)c3ccco3)cc2)CC1,1.210493794,17798575,CCCC1CCC(c2ccc(OC(=O)c3ccco3)cc2)CC1,WHQCOLNUVIKQAU-UHFFFAOYSA-N,3947935.0,312.172544628,5.572700000000005,39.44
+ETHACRIDINE LACTATE,CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,0.92435,18128779,CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,IYLLULUTZPKQBW-UHFFFAOYSA-N,15789.0,343.15320615200005,2.4029,131.69
+BRD-K92484282,CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C,1.016917405,18168655,CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C,BDXAOMRZMUOHST-QINHECLXSA-N,54633234.0,484.235555872,0.9523000000000016,108.49
+BRD-A86670755,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)cc1,1.399826039,18278542,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,,817.4162505180002,9.193400000000004,60.390000000000015
+URIDINE,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,0.89932,18883575,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,DRTQHJPVMGBUCF-XVFCMESISA-N,6029.0,244.069536104,-2.8519,124.78
+DICHLORODIPHENYLTRICHLOROETHANE,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,1.3386,18929888,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,YVGGHNCTFXOJCH-UHFFFAOYSA-N,3036.0,351.914688688,6.495500000000002,0.0
+PREDNISOLONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3[C@@H](O)C[C@@]21C,1.03275,19015746,CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3[C@@H](O)C[C@@]21C,LRJOMUJRLNCICJ-AUGMLKDDSA-N,5702107.0,402.20423868,2.1284,100.90000000000002
+BRD-K59573489,S=c1[nH]nc(C2CCCCC2)[nH]1,1.067038007,19027732,S=c1[nH]nc(C2CCCCC2)[nH]1,WVVOQISRKUBCIG-UHFFFAOYSA-N,692347.0,183.083018416,2.51499,44.47
+BRD-K09444102,O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1)NCc1cccnc1,1.110080084,19168077,O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1)NCc1cccnc1,PHEIPYKARIAFSI-ZPNKKQCCSA-N,54646618.0,517.184900204,2.7635000000000005,128.24
+BRD-K03882574,COc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@@H]2CO)cc1,0.71797751,19247053,COc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@@H]2CO)cc1,CUGFMOXJBZJTJZ-DMTNHVFBSA-N,54642972.0,514.213757808,2.5294,105.17
+BRD-K20016490,O=C(C[C@@H]1CC[C@H]2NC[C@H](O)COC[C@@H]2O1)NCCN1CCCC1,0.992675176,19282419,O=C(C[C@@H]1CC[C@H]2NC[C@H](O)COC[C@@H]2O1)NCCN1CCCC1,WKHWBVOQABFDNM-JONQDZQNSA-N,60191489.0,341.23145647200005,-0.5145999999999971,83.06
+BRD-K82825850,c1ccc(-c2nc(-c3cccs3)[nH]c2-c2ccccc2)cc1,1.33415173,19415829,c1ccc(-c2nc(-c3cccs3)[nH]c2-c2ccccc2)cc1,RLJCULGZUPDOJI-UHFFFAOYSA-N,767504.0,302.087769448,5.472200000000004,28.68
+BRD-K06608544,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccccc1F,0.864887014,19457793,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccccc1F,FWIZYDLOGKLZQB-XMERXJNXSA-N,54622101.0,500.214506756,3.4878000000000027,70.08
+THIOPENTAL SODIUM,CCCC(C)C1(CC)C(=O)N=C([S-])NC1=O.[Na+],1.28675,19526066,CCCC(C)C1(CC)C(=O)N=C([S-])NC1=O.[Na+],AWLILQARPMWUHA-UHFFFAOYSA-M,12832575.0,264.090843064,-1.617699999999997,58.53
+BRD-K29404326,NC[C@@H]1CCCN2CCCC[C@H]12,0.957236727,19526298,NC[C@@H]1CCCN2CCCC[C@H]12,WSBDCEJEINRUML-VHSXEESVSA-N,6358779.0,168.16264864,1.2095999999999998,29.26
+BRD-K52084992,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(N)=O,1.043642123,19620820,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(N)=O,NMSQZVUGPCWRLP-JCHZIMIVSA-N,6730924.0,783.3155800200001,5.762800000000006,168.93
+BRD-K13274470,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CC2)O1)NCc1ccncc1,0.855036432,19672769,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CC2)O1)NCc1ccncc1,NUQLFHMRZBUOFG-YDZRNGNQSA-N,54660531.0,403.210721028,0.6338000000000008,100.99
+BRD-K79309059,CCC(CC)C(=O)N1c2ccccc2Sc2ccccc21,0.737314749,19859695,CCC(CC)C(=O)N1c2ccccc2Sc2ccccc21,ROEGEUDNRNSQJD-UHFFFAOYSA-N,712209.0,297.11873522800005,5.252100000000004,20.31
+BRD-K51272331,CCCNC(=O)N[C@@H]1CC[C@H](CC(=O)N2CCN(C)CC2)O[C@H]1CO,1.057285442,19905432,CCCNC(=O)N[C@@H]1CC[C@H](CC(=O)N2CCN(C)CC2)O[C@H]1CO,XCSADXMQLTVTGS-KFWWJZLASA-N,54639833.0,356.242355504,-0.2317999999999977,94.14
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+GLUCOSAMINE HYDROCHLORIDE,Cl.N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,0.940945,29081627,Cl.N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O,QKPLRMLTKYXDST-OCOFDJSDSA-N,9859210.0,215.056050228,-2.8332,116.17000000000002
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+BRD-K86603726,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O,1.082625109,34670830,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)S(C)(=O)=O,KFACFKMRGIWWEP-FUHIMQAGSA-N,54622999.0,487.181077776,0.2597000000000034,107.45999999999998
+BRD-K12218932,COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O,1.119225101,34686585,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-K59021511,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2Cl)O1)NCc1ccccc1Cl,0.914070827,35178403,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2Cl)O1)NCc1ccccc1Cl,DXOUIULIVBUQRY-YHDSQAASSA-N,54660278.0,542.1045129759999,2.9979000000000005,105.17
+ISOPIMPINELLIN,COc1c2ccoc2c(OC)c2oc(=O)ccc12,1.010445,35352352,COc1c2ccoc2c(OC)c2oc(=O)ccc12,DFMAXQKDIGCMTL-UHFFFAOYSA-N,68079.0,246.05282342,2.556400000000001,61.81
+BRD-K08438429,S=C(NCCCc1cnc[nH]1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1,0.987864722,35379290,S=C(NCCCc1cnc[nH]1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1,UREJDUPKGMFJRU-UHFFFAOYSA-N,9893924.0,554.04218326,5.367600000000004,68.87
+BRD-K24546945,C/C(=C/C(=O)N1CCN(C)CC1)C(=O)O,0.935759074,35816264,C/C(=C/C(=O)N1CCN(C)CC1)C(=O)O,ZQZLTXYFCDOSGC-UHFFFAOYSA-N,547146.0,212.116092372,-0.2086999999999997,60.85000000000001
+INDOPROFEN,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,1.0721,35828817,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,RJMIEHBSYVWVIN-UHFFFAOYSA-N,3718.0,281.10519334,3.0351000000000017,57.61
+BRD-K07352000,O=C(CCCCCCC(=O)Nc1ccccc1O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1,1.271140481,36017923,O=C(CCCCCCC(=O)Nc1ccccc1O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1,BNPZCXCZXNRXBW-UHFFFAOYSA-N,,534.263090948,7.291400000000007,94.03
+BRD-K06558064,Cc1ccc(NC(=O)Cc2coc3ccc(C(C)C)cc23)cc1,0.77228494,36149270,Cc1ccc(NC(=O)Cc2coc3ccc(C(C)C)cc23)cc1,KIUHMLKRCIUXOR-UHFFFAOYSA-N,6624836.0,307.15722891200005,5.045820000000004,42.24
+BRD-K09645360,CN1C(=O)N[C@@H]2c3ccccc3O[C@@]1(COC(=O)NCCCCCC(=O)NO)[C@@H]2COC(=O)c1ccccc1,0.956420741,36226417,CN1C(=O)N[C@@H]2c3ccccc3O[C@@]1(COC(=O)NCCCCCC(=O)NO)[C@@H]2COC(=O)c1ccccc1,NVVBIUQYYKNECE-LXHIVTORSA-N,,540.222013984,2.7366,155.52999999999997
+BRD-K09264110,COCC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cccc(OC)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,1.053551535,36242972,COCC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cccc(OC)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,ZXJISFXGGDRHOY-OHUGHZGNSA-N,54625196.0,566.1756580480001,1.7824000000000004,122.68
+FESOTERODINE FUMARATE,CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.O=C(O)/C=C/C(=O)O,1.0677,36337043,CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.O=C(O)/C=C/C(=O)O,MWHXMIASLKXGBU-GNAFDRTKSA-N,67240666.0,527.2883026519999,5.092900000000004,124.37000000000002
+BRD-K46756754,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CCC1,1.013831653,36350660,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CCC1,PRSMZMZEKPUCPK-RLSLOFABSA-N,54629183.0,511.214092156,2.5085000000000006,100.04
+BRD-K48069101,CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3Cc3ccc4c(c3)OCO4)O2)CC1,0.920252076,36384634,CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3Cc3ccc4c(c3)OCO4)O2)CC1,ATLWFNODZSPTJE-IHFIDZABSA-N,54659571.0,461.25258584,0.6887000000000019,83.94000000000001
+AZILSARTAN MEDOXOMIL,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1.[K+],1.10435,36428158,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1.[K+],IHWFKDWIUSZLCJ-UHFFFAOYSA-M,23699544.0,606.1152953760001,1.4895199999999995,158.68
+(-)E-CARYOPHYLLENE hydrate,C=C1CC/C=C(/C)CC[C@@H]2[C@@H]1CC2(C)C.O,0.937125,36607903,C=C1CC/C=C(/C)CC[C@@H]2[C@@H]1CC2(C)C.O,HXXVLFJCXBVAIE-DTPOWOMPSA-N,168313471.0,222.198365452,3.900500000000004,31.5
+FLEROXACIN,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,0.14988,36685547,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,XBJBPGROQZJDOJ-UHFFFAOYSA-N,3357.0,369.130026096,1.6991999999999998,65.78
+BRD-K70028254,Cc1cncc2cccc(S(=O)(=O)N[C@H]3CN[C@@H](COC(=O)NCCOCCOCCN)C3)c12,1.026843334,37041592,Cc1cncc2cccc(S(=O)(=O)N[C@H]3CN[C@@H](COC(=O)NCCOCCOCCN)C3)c12,VLFRMLOJFGEQBG-RTBURBONSA-N,,495.215154776,0.2701200000000018,153.90000000000003
+BRD-K21244760,Cc1cccc(NC(=O)C(C)C)c1,0.864595011,37320799,Cc1cccc(NC(=O)C(C)C)c1,OFKDADAPWXHGJJ-UHFFFAOYSA-N,225844.0,177.1153641,2.5895200000000003,29.1
+BRD-K98527602,OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O,1.190497507,37587967,OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O,OLCVEOSSVCAFGR-OUUBHVDSSA-N,171317791.0,406.12638228399993,0.152499999999999,160.07
+BRD-A49779380,COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@]2(O)[C@]1(C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1,1.015891669,37668445,COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@]2(O)[C@]1(C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1,AOUYWWJPLUTFAB-ZSQKBIMKSA-N,,586.2414120359999,3.3964000000000008,147.8
+BRD-K99117621,COCCNCCn1cnc2c1c(=O)[nH]c(=O)n2C,1.181077771,37687048,COCCNCCn1cnc2c1c(=O)[nH]c(=O)n2C,DDPBRDUFSUHSTO-UHFFFAOYSA-N,2962715.0,267.133139404,-1.3406999999999982,93.94
+BRD-A76211505,CC(C)N1C[C@@H](CO)CC1=O,1.022853192,37797213,CC(C)N1C[C@@H](CO)CC1=O,HJRSONVKDMDDFC-ZETCQYMHSA-N,42259339.0,157.11027872,0.2355999999999998,40.54
+BRD-K24286630,COc1cccc(CNC(=O)C[C@@H]2C=C[C@H](NC(=O)C3CCOCC3)[C@H](CO)O2)c1,0.967837633,37939367,COc1cccc(CNC(=O)C[C@@H]2C=C[C@H](NC(=O)C3CCOCC3)[C@H](CO)O2)c1,QXHKKNWAKGQHAM-UFYCRDLUSA-N,54644321.0,418.21038668,0.9288000000000004,106.12000000000002
+BRD-K89839990,O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccc1F,1.007945303,38016895,O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccc1F,VXTHGKJYEDSEDF-QSEJSZHHSA-N,54648495.0,544.147963992,3.4665000000000017,113.96
+BRD-K05856152,O=C(/C=C/c1cccc(-c2cn(CC(=O)N3CCC4(CC3)C(=O)NCN4c3ccccc3)nn2)c1)NO,0.886502583,38059773,O=C(/C=C/c1cccc(-c2cn(CC(=O)N3CCC4(CC3)C(=O)NCN4c3ccccc3)nn2)c1)NO,VRFKPGIBTYRBGE-UHFFFAOYSA-N,,501.2124523440001,1.4187999999999994,132.69
+BRD-A95714134,O=C(O)C[C@H]1Nc2ccccc2NC1=O,1.035405367,38100956,O=C(O)C[C@H]1Nc2ccccc2NC1=O,UCNFCRXGPQHQBE-MRVPVSSYSA-N,775525.0,206.06914218,0.8939000000000001,78.43
+DIPERODON HYDROCHLORIDE,Cl.O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1,0.74892,38316672,Cl.O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1,OWULVAZDMWJBLB-UHFFFAOYSA-N,10830.0,433.176834056,4.760100000000003,79.9
+BRD-K23451248,Nc1ccc(Sc2ccc3ccccc3c2Cl)c(Cl)c1,0.886335924,38476377,Nc1ccc(Sc2ccc3ccccc3c2Cl)c(Cl)c1,LKDFVWFXUKMAES-UHFFFAOYSA-N,667585.0,318.998925712,5.880000000000002,26.02
+BRD-K01097066,CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCCCCN(C)C)[C@H](c3cccc(OCCO)c3)N2C1=O,1.075250666,38581922,CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCCCCN(C)C)[C@H](c3cccc(OCCO)c3)N2C1=O,NOAIJDRBKGYKNR-QORCZRPOSA-N,23747862.0,545.321334096,0.5787000000000047,140.31
+BRD-K95243085,Cc1nnnn1CC(=O)Nc1ccc(F)cc1,0.95663941,38738974,Cc1nnnn1CC(=O)Nc1ccc(F)cc1,NRJFMQLHHFZAPN-UHFFFAOYSA-N,685547.0,235.08693816,0.7593199999999996,72.7
+BRD-K17308976,COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1,0.747231262,38743651,COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1,CHYRVWRDWOURNT-POURPWNDSA-N,23806141.0,543.2481691559999,5.041900000000005,138.14
+ANDIROBIN,C=C1C(C2(C)C=CC(=O)C(C)(C)C2CC(=O)OC)CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)C3OC132,1.00594,38873507,C=C1C(C2(C)C=CC(=O)C(C)(C)C2CC(=O)OC)CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)C3OC132,BFUCTROUWLSVBH-WECPIXGDSA-N,6708610.0,468.2148033639999,4.338300000000004,95.34
+MECLOFENAMATE SODIUM,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.[Na+],0.797845,38956672,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.[Na+],OGPIIGMUPMPMNT-UHFFFAOYSA-M,4038.0,316.9986282,0.4129200000000009,52.16
+DEQUALINIUM CHLORIDE,Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-],0.99373,38958089,Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-],LTNZEXKYNRNOGT-UHFFFAOYSA-N,10649.0,526.2630026400001,0.1782400000000044,59.8
+BRD-K83432102,CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCCCC[N+](C)(C)C)[C@H](c3cccc(OCCO)c3)N2C1=O,1.101344926,39049776,CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCCCC[N+](C)(C)C)[C@H](c3cccc(OCCO)c3)N2C1=O,NLCMMLBGJYWVLY-ZJZGAYNASA-O,23806676.0,503.32279689609,1.463000000000002,107.97
+SYNEPHRINE TARTRATE,CNCC(O)c1ccc(O)cc1.CNCC(O)c1ccc(O)cc1.O=C(O)C(O)C(O)C(=O)O,1.077085,39157383,CNCC(O)c1ccc(O)cc1.CNCC(O)c1ccc(O)cc1.O=C(O)C(O)C(O)C(=O)O,KZZBAIXGUQOHKI-UHFFFAOYSA-N,44135848.0,484.20569522399984,-0.8325999999999993,220.04
+BRD-K57587951,O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)N1CCCCC1,1.250766493,39485406,O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)N1CCCCC1,LAKKLMAURSLPRJ-KRAAZVCLSA-N,54646814.0,504.173035868,3.023500000000001,105.17
+DEHYDROCHOLATE SODIUM,C[C@H](CCC(=O)[O-])[C@H]1CCC2C3C(=O)CC4CC(=O)CC[C@]4(C)C3CC(=O)[C@@]21C.[Na+],1.1245,39651250,C[C@H](CCC(=O)[O-])[C@H]1CCC2C3C(=O)CC4CC(=O)CC[C@]4(C)C3CC(=O)[C@@]21C.[Na+],FKJIJBSJQSMPTI-FHVQCLKSSA-M,23682217.0,424.222568436,-0.2573999999999958,91.34
+BRD-K01163732,CS(=O)(=O)c1ccc(S(C)(=O)=O)s1,1.130212851,39768049,CS(=O)(=O)c1ccc(S(C)(=O)=O)s1,HKESGYJYIYVPAK-UHFFFAOYSA-N,1281017.0,239.958471736,0.5551,68.28
+BRD-K29937352,CN(C)CC(=O)N[C@H]1CC[C@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO,1.048786698,39778780,CN(C)CC(=O)N[C@H]1CC[C@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO,MOCCGPTZIRQRMD-IKGGRYGDSA-N,54642070.0,384.27365563199993,-0.4350999999999969,94.14
+BRD-K24133356,COc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N[C@@H]4CCN(Cc5ccccc5)C4)CC[C@@H]32)cc1,0.925077334,39806501,COc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N[C@@H]4CCN(Cc5ccccc5)C4)CC[C@@H]32)cc1,IXXIZSABFJAVRH-CJYKMDJTSA-N,54657855.0,573.250871588,1.7740000000000016,117.64
+THIOTEPA,S=P(N1CC1)(N1CC1)N1CC1,1.3562,39808553,S=P(N1CC1)(N1CC1)N1CC1,FOCVUCIESVLUNU-UHFFFAOYSA-N,5453.0,189.048955014,0.1577000000000001,9.03
+BRD-A17760460,C[C@@]12CC[C@@H]3[C@@](COC(=O)c4ccccc4)(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O1)O[C@]3(O)C2,0.952423187,39883032,C[C@@]12CC[C@@H]3[C@@](COC(=O)c4ccccc4)(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O1)O[C@]3(O)C2,DBUHUWAIMGXDHQ-QIJGWDRWSA-N,,482.1788117799998,-0.9673999999999991,164.37
+CARAPIN,COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O,0.99171,40191677,COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O,SWTDXMBCOHIACK-HJFYQMTDSA-N,6708507.0,468.214803364,4.219900000000004,99.88
+BRD-K02342588,Cc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1,1.03121246,40288485,Cc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1,BVNQMDFHBAVCSF-UHFFFAOYSA-N,3576274.0,288.115029752,5.018320000000004,26.3
+BRD-K47631536,O=C(CCCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)NO,0.895266038,40298652,O=C(CCCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)NO,LQQVYHRRNAFUTI-VDUILEQBSA-N,,351.16416476,-3.019799999999998,191.94
+INOSINE,O=c1[nH]cnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O,0.984805,40334493,O=c1[nH]cnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O,UGQMRVRMYYASKQ-VTHZCTBJSA-N,135403801.0,268.08076948400003,-2.2689,133.49
+BRD-K13465475,OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O,1.011121054,40344135,OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O,LXBIFEVIBLOUGU-JGWLITMVSA-N,29435.0,163.084457896,-2.9667999999999988,92.95
+BRD-K84588697,NC(=O)c1ccc(N)nc1,1.043086817,40405691,NC(=O)c1ccc(N)nc1,ZLWYEPMDOUQDBW-UHFFFAOYSA-N,9500.0,137.058911844,-0.2373000000000002,82.0
+TELITHROMYCIN,CCC1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C,0.14551,40409505,CCC1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C,LJVAJPDWBABPEJ-FXVGUYRBSA-N,126480043.0,811.4731432799999,4.929200000000005,171.85
+BRD-A84453803,CC[C@@H](C)[C@H]1NC(=O)NC1=O,0.85143502,40642326,CC[C@@H](C)[C@H]1NC(=O)NC1=O,ZUYPRBNQYTZYIK-RFZPGFLSSA-N,879359.0,156.089877624,0.2405,58.2
+MEPENZOLATE BROMIDE,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-],1.09255,41233420,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-],JRRNZNSGDSFFIR-UHFFFAOYSA-M,6461.0,419.109605792,-0.291499999999999,46.53
+DIHYDROROTENONE,COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)CC(C(C)C)O4,0.994225,41345491,COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)CC(C(C)C)O4,DTFARBHXORYQBF-XHEPWMPHSA-N,6708575.0,396.157288488,3.7832000000000026,63.22000000000001
+TOLBUTAMIDE,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0.951495,41419769,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,JLRGJRBPOGGCBT-UHFFFAOYSA-N,5505.0,270.103813436,1.78302,75.27000000000001
+BRD-A55016661,Cc1ccccc1NC(=O)C[C@H]1NCCNC1=O,0.954011322,41504597,Cc1ccccc1NC(=O)C[C@H]1NCCNC1=O,PFMRRJWGHWWBNQ-LLVKDONJSA-N,943111.0,247.132076784,0.41162,70.23
+PERSEITOL,OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO,0.98518,41511376,OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,OXQKEKGBFMQTML-IECVIRLLSA-N,,212.089602852,-4.224499999999998,141.61
+CHAULMOOGRIC ACID,O=C(O)CCCCCCCCCCCCC1C=CCC1,1.3499,41580020,O=C(O)CCCCCCCCCCCCC1C=CCC1,XMVQWNRDPAAMJB-UHFFFAOYSA-N,72853.0,280.240230264,5.718400000000007,37.3
+BRD-K32796290,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O,0.923139768,41689739,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1,UDLZIJJYMLYVSF-TYBLODHISA-N,54618458.0,519.276692412,2.407,90.39
+BRD-K70494961,Cc1cc(NC(=O)CSc2nnc[nH]2)no1,0.961903874,41700040,Cc1cc(NC(=O)CSc2nnc[nH]2)no1,LWZZAPXREYFXAD-UHFFFAOYSA-N,714674.0,239.047695528,0.8319199999999998,96.7
+BRD-K32289671,O=C(NCCCN1CCOCC1)C(=O)NC1CC1,1.000185467,41713151,O=C(NCCCN1CCOCC1)C(=O)NC1CC1,PWEXIWXPZRWCIP-UHFFFAOYSA-N,2057114.0,255.158291532,-0.8964999999999979,70.67
+BISOPROLOL FUMARATE,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.O=C(O)/C=C/C(=O)O,0.992315,41714074,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.O=C(O)/C=C/C(=O)O,RZPZLFIUFMNCLY-UHFFFAOYSA-N,53394791.0,441.2362670799999,2.077699999999999,134.55
+OSELTAMIVIR PHOSPHATE,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1.O=P(O)(O)O,1.041775,41901600,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1.O=P(O)(O)O,PGZUMBJQJWIWGJ-ONAKXNSWSA-N,78000.0,410.18180258199993,0.3568000000000003,168.41
+BRD-K22783097,COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,0.944839261,41991780,COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,ZCWARIVHRGPGGB-OHUGHZGNSA-N,54621831.0,504.209421376,2.724200000000002,79.31
+SULINDAC,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1,0.92251,42042756,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1,MLKXDPUZXIRXEP-UHFFFAOYSA-N,5352.0,356.088243624,4.365500000000003,54.37
+ORLISTAT,CCCCCCCCCCC[C@@H](C[C@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC=O,1.07505,42043687,CCCCCCCCCCC[C@@H](C[C@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC=O,AHLBNYSZXLDEJQ-GWMMUDDPSA-N,6710691.0,495.392373796,6.881900000000007,81.69999999999999
+p-ANISIC ACID,COc1ccc(C(=O)O)cc1,1.08891,42153845,COc1ccc(C(=O)O)cc1,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,7478.0,152.047344116,1.3934,46.53
+BRD-K72432280,Cc1cc(/C=N/O)[nH]c(=O)n1,0.997852425,42188543,Cc1cc(/C=N/O)[nH]c(=O)n1,NTWNLPJRFQXHEX-UHFFFAOYSA-N,247579.0,153.053826464,-0.1135800000000001,78.34
+BRD-K85964860,c1ccc(Nc2ncnc3cc(-c4ccccc4)sc23)cc1,1.050160435,42391697,c1ccc(Nc2ncnc3cc(-c4ccccc4)sc23)cc1,CFGQULVUCMKWBV-UHFFFAOYSA-N,2809047.0,303.083018416,5.101900000000002,37.81
+LEVOSIMENDAN,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,0.958225,42479045,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,WHXMKTBCFHIYNQ-SECBINFHSA-N,3033825.0,280.107259004,1.36176,113.42999999999998
+BRD-K43177620,COc1nc(C#N)nc(N2CCCCC2)n1,0.945073479,42618148,COc1nc(C#N)nc(N2CCCCC2)n1,SNCYBRIUESGDBT-UHFFFAOYSA-N,729323.0,219.112010036,0.7421799999999998,74.93
+BRD-A52434324,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccccc2)CC1,0.996268959,42735751,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccccc2)CC1,DXXSCGYNTIYWTQ-GFCCVEGCSA-N,,420.146740868,0.6497200000000007,132.2
+BRD-K84052780,COc1cccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCOCC3)O[C@H]2CO)c1,1.032821762,42772938,COc1cccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCOCC3)O[C@H]2CO)c1,DEUGGSUTAOAWFI-KSZLIROESA-N,54640136.0,405.189985584,0.7500999999999998,109.36
+BRD-K89636582,CN(C)C(=O)C[n+]1ccc(/C=N/O)cc1,1.018477813,42780458,CN(C)C(=O)C[n+]1ccc(/C=N/O)cc1,OSIAHGLOOJOZGA-UHFFFAOYSA-O,4527348.0,208.10805310809,-0.1295999999999998,56.78
+DEMETHYLNOBILETIN,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC,1.10355,42997183,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC,DOFJNFPSMUCECH-UHFFFAOYSA-N,358832.0,388.1158176,3.2086000000000023,96.59000000000002
+BRD-K75732649,Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCN(C)CC3)CC[C@@H]21,0.891252781,43061067,Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCN(C)CC3)CC[C@@H]21,AEYAMMVRWLJFNH-JSXRDJHFSA-N,54657998.0,481.22465684,0.4571200000000024,99.62
+BRD-K32600963,O=C(C[C@@H]1CC=CCCC(=O)OC[C@H](Cc2c[nH]c3ccccc23)NC1=O)N[C@@H](CO)Cc1ccccc1,1.02249446,43073389,O=C(C[C@@H]1CC=CCCC(=O)OC[C@H](Cc2c[nH]c3ccccc23)NC1=O)N[C@@H](CO)Cc1ccccc1,MPJBSBONSKLDRX-CAOCKLPOSA-N,,517.25767122,3.204600000000001,120.52
+LEVAMISOLE HYDROCHLORIDE,Cl.c1ccc(C2CN3CCSC3=N2)cc1,0.93617,43117988,Cl.c1ccc(C2CN3CCSC3=N2)cc1,LAZPBGZRMVRFKY-UHFFFAOYSA-N,68628.0,240.048797096,2.5679,15.6
+TERAZOSIN HYDROCHLORIDE,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC.Cl,1.0607,43274569,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC.Cl,IWSWDOUXSCRCKW-UHFFFAOYSA-N,44383.0,423.167331992,1.4785999999999997,103.04
+BRD-K64788035,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCCO2,1.176235134,43311441,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCCO2,BKRQCUCZQROLSQ-PNCHPQGNSA-N,44505853.0,516.269632872,1.7377,131.28
+"DIHYDROJASMONIC ACID, METHYL ESTER",CCCCCC1C(=O)CCC1CC(=O)OC,1.27685,43407199,CCCCCC1C(=O)CCC1CC(=O)OC,KVWWIYGFBYDJQC-UHFFFAOYSA-N,102861.0,226.156894564,2.725100000000001,43.370000000000005
+SODIUM TETRADECYL SULFATE,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+],1.209695,43448275,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+],FVEFRICMTUKAML-UHFFFAOYSA-M,23665772.0,316.168424688,0.8785000000000007,66.43
+BRD-K51168909,Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)N[C@@H]4CCN(Cc5ccccc5)C4)CC[C@@H]32)cc1,1.013406572,43546628,Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)N[C@@H]4CCN(Cc5ccccc5)C4)CC[C@@H]32)cc1,BKAMLTSXUMOSCF-MVQJAVDMSA-N,54659932.0,557.255956968,2.0738200000000004,108.41
+MEGESTROL ACETATE,CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C,1.1107,43576023,CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C,RQZAXGRLVPAYTJ-VSUSFZLSSA-N,6710729.0,384.230059504,4.575300000000005,60.440000000000005
+BRD-K02766889,COc1cccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCN(C)CC3)O[C@H]2CO)c1,0.974363522,43599183,COc1cccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCN(C)CC3)O[C@H]2CO)c1,KHTMSPVEUSRPBY-OTWHNJEPSA-N,54643517.0,418.22162006,0.6653000000000013,103.37
+BRD-K93635251,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2cc(-c3cccc(F)c3)ccc2S1(=O)=O,0.928821543,43652042,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@H]1CN(C)S(C)(=O)=O,DKOVWVASQXGVPX-XFQAVAEZSA-N,54625411.0,500.145106868,2.152700000000001,104.22
+AMINOTHIAZOLE,Nc1nccs1,1.031195,43711494,Nc1nccs1,RAIPHJJURHTUIC-UHFFFAOYSA-N,2155.0,100.009519128,0.7253000000000001,38.91
+BRD-K61298108,O=C(CN1CCOCC1)N[C@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@H]1CO,1.102649665,43730239,O=C(CN1CCOCC1)N[C@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@H]1CO,IBHKVODCZBMBQZ-FHWLQOOXSA-N,54645389.0,411.273321284,0.4299000000000029,100.13
+BRD-K34065457,O=C(CN1CCOCC1)N[C@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO,0.985736784,43835739,O=C(CN1CCOCC1)N[C@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO,BLQFBUSGGJWCTG-SOLBZPMBSA-N,54645027.0,393.237604472,-0.0974999999999974,101.74
+BRD-K66599765,COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#CC4(O)CCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)c1,1.070033351,44051708,COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#CC4(O)CCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)c1,UFPGTWMRZCUHBI-XXAUWVGASA-N,54618388.0,585.2508715879999,3.2843000000000018,128.64
+BRD-M99730827,N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C@@H]3O)c1.N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C@H]3O)c1,1.133454457,44120309,N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C@@H]3O)c1.N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C@H]3O)c1,YCRBCCKUGWRVQJ-ZWZQDMJTSA-N,,838.0501398000001,7.421560000000009,174.78
+BRD-K90378519,O=[N+]([O-])c1c(NCCO)ccc2nonc12,0.977224808,44568832,O=[N+]([O-])c1c(NCCO)ccc2nonc12,ONQQXCWWUUEILQ-UHFFFAOYSA-N,2836621.0,224.054554736,0.5351999999999999,114.32
+TRIACETIN,CC(=O)OCC(COC(C)=O)OC(C)=O,1.033755,44569668,CC(=O)OCC(COC(C)=O)OC(C)=O,URAYPUMNDPQOKB-UHFFFAOYSA-N,5541.0,218.079038168,0.0442999999999997,78.9
+BRD-K18558478,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)N[C@H]1CCN(Cc2ccccc2)C1,1.139297476,44577876,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)N[C@H]1CCN(Cc2ccccc2)C1,FOUHJPDBUQOMDO-JEDUSWOHSA-N,54659259.0,561.230885092,1.9045,108.41
+BRD-K75221887,CN1CCN(S(C)(=O)=O)CC1,0.931852673,44621072,CN1CCN(S(C)(=O)=O)CC1,YDOGEBDDNZDNJY-UHFFFAOYSA-N,817770.0,178.077598688,-0.8065999999999991,40.620000000000005
+BRD-A46106368,C[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O,0.998408823,44867899,C[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O,OZWUITKBAWTEAQ-ZCFIWIBFSA-N,720646.0,219.053157768,0.7557000000000003,74.68
+SPIRAMYCIN,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@H](C)OC(=O)C[C@H]1O,0.804645,44884381,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@H](C)OC(=O)C[C@H]1O,ACTOXUHEUCPTEW-SHNVRUCMSA-N,6708461.0,842.5140050480001,2.3251000000000093,195.38
+NICARDIPINE HYDROCHLORIDE,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl,1.0555,44939143,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl,AIKVCUNQWYTVTO-UHFFFAOYSA-N,41114.0,515.18231336,4.099600000000004,111.01
+LYSINE (L) HYDROCHLORIDE,Cl.NCCCC[C@H](N)C(=O)O,1.01832,44944816,Cl.NCCCC[C@H](N)C(=O)O,BVHLGVCQOALMSV-JEDNCBNOSA-N,69568.0,182.0822054,-0.0509000000000001,89.34
+BRD-K87696353,COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)cc1,1.145303746,45015801,COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)cc1,ICWHYEIFENWFHJ-YFNKSVMNSA-N,54642122.0,503.209006776,1.6208999999999998,108.41
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+BRD-K95736248,C=C/C=C/[C@@H]1C(=C)CN([C@@H](Cc2ccccc2)C(=O)OC)[C@H]1[C@@H](O)CCn1cc(CCC(=O)NO)nn1,1.258098675,50932157,C=C/C=C/[C@@H]1C(=C)CN([C@@H](Cc2ccccc2)C(=O)OC)[C@H]1[C@@H](O)CCn1cc(CCC(=O)NO)nn1,OJMKNTNGGMEPGP-DDRRAVBJSA-N,,509.2638192200001,1.8502,129.81
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+ESCITALOPRAM OXALATE,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O,0.928965,51349759,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O,KTGRHKOEFSJQNS-BDQAORGHSA-N,146571.0,414.159100056,2.968580000000001,110.86
+SERTRALINE HYDROCHLORIDE,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl,0.141465,51411692,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl,BLFQGGGGFNSJKA-XHXSRVRCSA-N,63009.0,341.05048261599995,5.601400000000004,12.03
+BRD-K51244273,O=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO)c1ccccn1,1.019420936,51417704,O=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO)c1ccccn1,ADDKWDJGXXJARS-IVZWLZJFSA-N,,269.10117058000003,-2.1278,135.27
+BRD-K46676141,Nc1nnnn1CC(=O)OCC(=O)Nc1ccccc1,0.869189923,51495230,Nc1nnnn1CC(=O)OCC(=O)Nc1ccccc1,JNPVZWQENLYBMI-UHFFFAOYSA-N,674446.0,276.097088244,-0.5628000000000004,125.02
+BRD-K39196366,COc1ccccc1CN1C(=O)c2ccccc2[C@](Cc2ccccc2I)(C(=O)O)[C@@H]1c1ccc(CO)cc1,1.170821836,51527781,COc1ccccc1CN1C(=O)c2ccccc2[C@](Cc2ccccc2I)(C(=O)O)[C@@H]1c1ccc(CO)cc1,GLLUSXDVSKVOCY-NYDCQLBNSA-N,24058227.0,633.1012209959999,5.754500000000006,87.07000000000001
+BRD-K92596472,CC(C)(C)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,1.043629628,51559647,CC(C)(C)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,NNVRGFZIBKBTCM-UHFFFAOYSA-N,773715.0,321.134048856,5.255200000000004,29.1
+BRD-K24533701,CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3Cc3ccc4c(c3)OCO4)O2)CC1,0.857956798,51695554,CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3Cc3ccc4c(c3)OCO4)O2)CC1,ATLWFNODZSPTJE-VAWZGJIGSA-N,54659573.0,461.25258584,0.6887000000000019,83.94000000000001
+OROTIC ACID,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,0.87723,51779780,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,PXQPEWDEAKTCGB-UHFFFAOYSA-N,967.0,156.017106608,-1.2386,103.01999999999998
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+BRD-K57336887,COc1ccc2c(c1)[C@@H](NCC=C(C)C)[C@H](C)[C@H]2c1ccccc1,0.928873746,51874575,COc1ccc2c(c1)[C@@H](NCC=C(C)C)[C@H](C)[C@H]2c1ccccc1,SBHJCCSWOCFRKX-XGRCMKMKSA-N,73438788.0,321.209264484,5.073700000000004,21.26
+BRD-K54633638,COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@H]1CO,0.975412461,52097478,COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@H]1CO,BFZLTXFZYGJCKU-ZOBUZTSGSA-N,54644986.0,412.1668076159999,0.7983000000000002,113.96
+BRD-K33629176,COc1ccc(-c2noc(CSc3nc4sc(C)c(C)c4c(=O)n3-c3ccccc3)n2)cc1OC,0.909664272,52218369,COc1ccc(-c2noc(CSc3nc4sc(C)c(C)c4c(=O)n3-c3ccccc3)n2)cc1OC,ANUPNRLSFZLQII-UHFFFAOYSA-N,2233459.0,506.108247184,5.423540000000005,92.27
+BRD-K25500749,NNC(=O)Cn1nnc(N2CCCC2)n1,1.043125033,52310363,NNC(=O)Cn1nnc(N2CCCC2)n1,UHFIYZJSJICMQS-UHFFFAOYSA-N,2730063.0,211.118158036,-1.7367999999999997,101.96
+KETOCONAZOLE,CC(=O)N1CCN(c2ccc(OCC3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,0.74584,52407290,CC(=O)N1CCN(c2ccc(OCC3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,XMAYWYJOQHXEEK-NASUQTAISA-N,5702077.0,530.148760736,4.205800000000003,69.06
+BRD-K56330516,CCNC(=O)C[C@H]1C=C[C@H](NC(=O)C2CC2)[C@H](CO)O1,0.982200488,52443665,CCNC(=O)C[C@H]1C=C[C@H](NC(=O)C2CC2)[C@H](CO)O1,PTNZLTSLTQFTNQ-WOPDTQHZSA-N,54641488.0,282.157957184,-0.276699999999999,87.66000000000001
+BRD-K98822773,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4cccc(N5CCCCC5=O)c4)c4ccccc43)[C@H]2C)cc1,0.743913692,52596742,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4cccc(N5CCCCC5=O)c4)c4ccccc43)[C@H]2C)cc1,DHMQYPSHYIMNHO-WAVBEMQXSA-N,23748680.0,598.286298974,5.357300000000005,79.31
+BRD-A67687344,Cc1nc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cn1C,1.007973358,52732646,Cc1nc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cn1C,GLKNVOBMBAXNLP-QMMMGPOBSA-N,40482531.0,293.05039796000005,-0.8060799999999992,98.13
+BRD-A88708536,CO[C@H]1C[C@@H](O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)c2c(cc3cc(C)oc(=O)c3c2O)OC1=O,0.980232864,52862054,CO[C@H]1C[C@@H](O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)c2c(cc3cc(C)oc(=O)c3c2O)OC1=O,NSIUWPVISVFSGF-CPUKRQBTSA-N,38347624.0,486.1373408919999,-2.05688,216.58
+BRD-K74328492,COCC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C,1.078993619,52977364,COCC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C,FFFURRCNYDQQLE-MBOZVWFJSA-N,54620388.0,482.208672428,0.6824000000000014,116.61
+BRD-K09108865,Cc1nn(-c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2C)c(C)c1C,1.767154515,53010805,Cc1nn(-c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2C)c(C)c1C,OYGITFIBBXHARI-UHFFFAOYSA-N,16855863.0,345.154937468,-0.9700399999999992,122.73000000000002
+PHENIRAMINE MALEATE,CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O,0.98008,53029295,CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O,SSOXZAQUVINQSA-UHFFFAOYSA-N,443885.0,356.17360724799994,2.877,90.73
+CITRININ,CC1=C2C(=CO[C@H](C)[C@H]2C)C(O)=C(C(=O)O)C1=O,0.84336,53136951,CC1=C2C(=CO[C@H](C)[C@H]2C)C(O)=C(C(=O)O)C1=O,CQIUKKVOEOPUDV-IYSWYEEDSA-N,,250.084123548,1.721,83.83000000000001
+BRD-K10303270,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1,0.849775764,53217827,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1,RQYBFYGSSBUGKH-GPJHCHHRSA-N,54659432.0,508.269713124,1.1955000000000011,112.6
+MICONAZOLE NITRATE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O,1.12775,53253223,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O,MCCACAIVAXEFAL-UHFFFAOYSA-N,68553.0,476.98166667999993,6.107100000000003,90.42
+BRD-K94150440,CN(C)C(=O)CSc1nnc(N)s1,1.018773857,53279414,CN(C)C(=O)CSc1nnc(N)s1,QZNOZEOYCVXUPW-UHFFFAOYSA-N,1281680.0,218.02960294,0.3005999999999998,72.11
+BRD-K32208828,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)N2CCCCCCC2)cc1,0.973479291,53291528,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)N2CCCCCCC2)cc1,MPGGYALRQFNNSP-QKUPMJNASA-N,6729295.0,771.3308361600001,7.864300000000009,108.40999999999998
+BRD-K87424134,OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,0.920002164,53405242,OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,WQZGKKKJIJFFOK-DVKNGEFBSA-N,79025.0,180.063388104,-3.2214000000000005,110.38
+BRD-A48730613,O=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@H](c3ccc([N+](=O)[O-])cc3)O2)cc1)NO,1.413832306,53427106,O=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@H](c3ccc([N+](=O)[O-])cc3)O2)cc1)NO,XDHCWRUUURVEJL-VOEQNQARSA-N,,736.25668524,9.039000000000003,166.06
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+BRD-K66258324,CC[C@@H](N)Cn1c(=O)oc2ccccc21,0.867614037,53689669,CC[C@@H](N)Cn1c(=O)oc2ccccc21,KUYKXSZTGRADJQ-MRVPVSSYSA-N,46737130.0,206.105527688,1.3318,61.16
+DIPYRIDAMOLE,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,1.13923,53823055,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,IZEKFCXSFNUWAM-UHFFFAOYSA-N,3108.0,504.31725176,-0.0175999999999973,145.44
+BRD-K96424892,CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1,1.013335476,53994218,CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1,PXKHGMGELZGJQE-UKILVPOCSA-N,12598150.0,560.241992424,6.941200000000008,118.77
+BRD-K68737064,Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NCCN3CCCCC3)O[C@H]2CO)cc1,1.0918755,54001787,Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NCCN3CCCCC3)O[C@H]2CO)cc1,VUOOERVJSWLFKU-JBACZVJFSA-N,54639037.0,451.214092156,0.9500200000000004,107.97
+BRD-K81921258,Cc1noc(C)c1S(=O)(=O)/N=C/N(C)C,1.144268789,54152854,Cc1noc(C)c1S(=O)(=O)/N=C/N(C)C,GIBIAIBWHKEJCO-UHFFFAOYSA-N,2805733.0,231.067762276,0.5700400000000001,75.77
+ETHYL VANILLIN,CCOc1cc(C=O)ccc1O,1.016285,54286052,CCOc1cc(C=O)ccc1O,CBOQJANXLMLOSS-UHFFFAOYSA-N,8467.0,166.06299418,1.6034,46.53
+ISOPOMIFERIN,CC1(C)C=Cc2c(c3c(c4c(=O)c(-c5ccc(O)c(O)c5)coc24)OC(C)(C)CC3)O1,0.863655,54378811,CC1(C)C=Cc2c(c3c(c4c(=O)c(-c5ccc(O)c(O)c5)coc24)OC(C)(C)CC3)O1,FYVQSXRFGAIFQK-UHFFFAOYSA-N,20055152.0,420.1572884879999,5.159000000000005,89.13000000000001
+OXIBENDAZOLE,CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1,1.21735,54380308,CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1,RAOCRURYZCVHMG-UHFFFAOYSA-N,4622.0,249.11134134,2.53,76.24000000000001
+BRD-K02610196,O=C(C[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccncc1,1.220728697,54392817,O=C(C[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccncc1,ZJAQJJRCHWWGEL-FHWLQOOXSA-N,54640861.0,420.237270124,-0.5126999999999959,113.02
+BRD-K84235037,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cnccn2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O,0.975678247,54440882,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cnccn1,KDJJTCSMQRMMRL-IEGUWTFLSA-N,54619695.0,500.20934112399993,2.5847000000000007,112.93
+BRD-K22371574,CN(C)S(=O)(=O)Nc1cccc(N)c1,0.647468056,54525440,CN(C)S(=O)(=O)Nc1cccc(N)c1,VGFFBNNZWLMHDF-UHFFFAOYSA-N,556821.0,215.072847656,0.4870999999999998,75.43
+SARSASAPOGENIN,C[C@H]1CC[C@@]2(OC1)OC1CC3C4CC[C@@H]5C[C@@H](O)CCC5(C)C4CCC3(C)C1[C@@H]2C,1.1283,54597697,C[C@H]1CC[C@@]2(OC1)OC1CC3C4CC[C@@H]5C[C@@H](O)CCC5(C)C4CCC3(C)C1[C@@H]2C,GMBQZIIUCVWOCD-MGBIJUMASA-N,168313466.0,416.329045268,5.793800000000006,38.69
+ZALTOPROFEN,CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2,1.049705,54618278,CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2,MUXFZBHBYYYLTH-UHFFFAOYSA-N,5720.0,298.066365308,3.764700000000002,54.37
+DIMETHYLCAFFEIC ACID,COc1ccc(/C=C/C(=O)O)cc1OC,1.050315,54677079,COc1ccc(/C=C/C(=O)O)cc1OC,HJBWJAPEBGSQPR-UHFFFAOYSA-N,16848.0,208.073558864,1.8016,55.760000000000005
+BRD-K81779733,CN(C)CCCNC(=O)C[C@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1,1.130311262,54702424,CN(C)CCCNC(=O)C[C@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1,ISYSKPLJKWXOBQ-NJAFHUGGSA-N,54639773.0,411.182792028,0.1074000000000033,107.97
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+PHENELZINE SULFATE,NNCCc1ccccc1.O=S(=O)(O)O,0.223315,54934725,NNCCc1ccccc1.O=S(=O)(O)O,RXBKMJIPNDOHFR-UHFFFAOYSA-N,61100.0,234.067427928,0.0395999999999993,112.65
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+BRD-K07179331,Oc1cc(C2CCCCC2)cc(C2CCCCC2)c1,1.060670136,78297168,Oc1cc(C2CCCCC2)cc(C2CCCCC2)c1,PEZSSBYAUDZEMO-UHFFFAOYSA-N,4213656.0,258.198365452,5.487600000000004,20.23
+BRD-K24166534,CN1CCN(C(=O)C[C@H]2CC[C@@H](NC(=O)Cc3ccccn3)[C@@H](CO)O2)CC1,1.021349974,78351212,CN1CCN(C(=O)C[C@H]2CC[C@@H](NC(=O)Cc3ccccn3)[C@@H](CO)O2)CC1,HBUPPCLFCIMQJL-KZNAEPCWSA-N,54639718.0,390.22670543999993,-0.1870999999999969,95.0
+BRD-K27400991,COCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(OC)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C,1.040334103,78353980,COCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(OC)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C,XDLHQIAWJMBGCC-YZZKKUAISA-N,54626457.0,506.208672428,2.2356,105.61
+BILIRUBIN,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,1.10621,78362017,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,BPYKTIZUTYGOLE-UHFFFAOYSA-N,250.0,584.2634848719999,4.531240000000002,164.38
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+DJENKOLIC ACID,NC(CSCSCC(N)C(=O)O)C(=O)O,0.958895,80060569,NC(CSCSCC(N)C(=O)O)C(=O)O,JMQMNWIBUCGUDO-UHFFFAOYSA-N,253305.0,254.039498928,-0.7658999999999989,126.64
+"6-(3,4-METHYLENEDIOXYSTYRYL)-alpha-PYRONE",O=c1cccc(/C=C/c2ccc3c(c2)OCO3)o1,0.910035,80105067,O=c1cccc(/C=C/c2ccc3c(c2)OCO3)o1,HVUYPPPEYCNSFQ-UHFFFAOYSA-N,85312600.0,242.0579088,2.538900000000001,48.67
+BRD-K49178862,COC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-],1.175397987,80158803,COC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-],PPJXKCRKHCBIBS-LEAFIULHSA-N,23806154.0,541.2073669639999,5.872500000000006,174.87000000000003
+BRD-K45467361,CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCN3CCCCC3)O[C@H]1CO2,1.002708422,80508848,CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCN3CCCCC3)O[C@H]1CO2,XSXMRKVSNLEPLF-FJIJXJHWSA-N,54655475.0,500.29987038,2.798,100.21
+BRD-K28470339,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc(F)cc2)O1)NCCCN1CCOCC1,0.915471725,80529299,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc(F)cc2)O1)NCCCN1CCOCC1,LIWLAFXTMOQFDF-ODAXIHTASA-N,54659684.0,493.258814092,0.8038000000000012,100.57
+BRD-K91627504,NC(=O)CSc1nnnn1-c1cccc(O)c1,1.030551906,80775240,NC(=O)CSc1nnnn1-c1cccc(O)c1,ZDGUCQVTNKJVIS-UHFFFAOYSA-N,713732.0,251.047695528,-0.0547000000000001,106.92
+BRD-K40623047,CC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C,1.004271107,80804115,CC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C,WNLUWHCJFYMNFU-CBGDNZLLSA-N,54624848.0,451.214092156,0.8466000000000014,90.39
+XYLOMETAZOLINE HYDROCHLORIDE,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1.Cl,1.1902,80897472,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1.Cl,YGWFCQYETHJKNX-UHFFFAOYSA-N,14634.0,280.17062648,3.566940000000003,24.39
+3beta-HYDROXYDEOXODIHYDRODEOXYGEDUNIN,CC(=O)O[C@@H]1CC2C(C)(CC[C@H](O)C2(C)C)C2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)C21C,0.94485,80899107,CC(=O)O[C@@H]1CC2C(C)(CC[C@H](O)C2(C)C)C2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)C21C,FJIIOEQLAAKWEL-VISHRWGOSA-N,6708758.0,470.2668389359999,5.365300000000006,85.97
+BRD-K56110238,CN1CC2(COC2)OCCS1(=O)=O,0.943606149,80938633,CN1CC2(COC2)OCCS1(=O)=O,JGSIJFVMPOQEBZ-UHFFFAOYSA-N,,207.056528896,-0.9527999999999992,55.84
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+BRD-K23661157,CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H](C)N(Cc2ccccc2C(=O)O)C[C@@H]1C,1.080482434,81573192,CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H](C)N(Cc2ccccc2C(=O)O)C[C@@H]1C,VBWDVQBFQIMOKU-WURXVLGASA-N,54636699.0,592.269713124,5.174100000000005,120.44
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+6-HYDROXYFLAVONE,O=c1cc(-c2ccccc2)oc2ccc(O)cc12,0.89881,82313164,O=c1cc(-c2ccccc2)oc2ccc(O)cc12,GPZYYYGYCRFPBU-UHFFFAOYSA-N,72279.0,238.06299418,3.1656000000000013,50.44
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