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"
@@ -1,1002 +1,1001 @@
-Name,SMILES,Mean,id,pubchem_id,pubchem_name
-BRD-K70993182,COc1cccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NCCCN4CCOCC4)CC[C@@H]32)c1,0.92706266,10009012,54659000.0,"(3r,6as,8s,10as)-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"
-BRD-K61220646,O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO)c1cnccn1,0.859922696,10014024,54643323.0,"n-[(2s,3s,6r)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide"
-BRD-A28152839,NC[C@H](c1ccco1)N1CCCCCC1,0.882449073,10030376,9079196.0,(2r)-2-(azepan-1-yl)-2-(furan-2-yl)ethanamine
-BRD-K31043291,COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)CN3CCOCC3)O[C@H]2CO)cc1,1.241389049,10033290,54642180.0,"n-[2-[(2s,5r,6r)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide"
-BRD-K13394555,CCc1nnc(SCC(=O)O)n1N,1.138538315,10036918,1945536.0,"(4-amino-5-ethyl-4h-[1,2,4]triazol-3-ylsulfanyl)-acetic acid"
-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,0.91741534,10054992,54620091.0,"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"
-NEROLIDOL,C=CC(C)(O)CC/C=C(\C)CCC=C(C)C,0.85006,10057324,8888.0,nerolidol
-BRD-K76665741,Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccc5c(c4)OCO5)CC[C@@H]32)cc1,0.973433604,10065051,54657811.0,"2-[(3s,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"
-BRD-K52613522,O=C(C[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccncc1,1.004844838,10072301,54640862.0,"2-[(2s,5s,6s)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-n-(2-pyridin-4-ylethyl)acetamide"
-BRD-K31921200,Nc1nc(=O)[nH]cc1NC(=O)c1ccccc1,1.023444057,10080393,13478853.0,"n-(4-amino-2-oxo-1,2-dihydropyrimidin-5-yl)benzamide"
-BRD-K53857704,COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)CN3CCOCC3)O[C@H]2CO)cc1,1.003218362,10082736,54642178.0,"n-[2-[(2s,5s,6r)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide"
-BRD-K66187822,O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2F)O[C@@H]1CO,1.14220555,10087846,54639368.0,"n-[(2s,3r,6r)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide"
-BRD-A83387524,CNC(=O)[C@H]1O[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@@H](O)[C@@H]1O,1.000628876,10092759,6604817.0,tocris-1104
-BRD-K25541557,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1F,1.029785472,10096154,54630296.0,"2-fluoro-n-[[(4r,5r)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylbenzenesulfonamide"
-BRD-K95583340,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,0.984807037,10107467,54623741.0,"3-fluoro-n-[[(4s,5r)-2-[(2s)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylbenzenesulfonamide"
-FASUDIL HYDROCHLORIDE,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,1.10255,10118816,3547.0,fasudil
-BRD-K47055739,C(=N/c1ccccc1)\c1ccc(Oc2ccccc2)cc1,1.145912379,10118975,690951.0,(4-phenoxy-benzylidene)-phenyl-amine
-BRD-K47000887,O=C(O)CSc1ncnc2nc[nH]c12,0.967144068,10135522,720933.0,(9h-purin-6-ylsulfanyl)-acetic acid
-BRD-K50597066,O=C1c2ccccc2[C@](Cc2ccccc2I)(C(=O)NCc2ccccc2)[C@H](c2ccc(CO)cc2)N1C1CCCCC1,1.158044603,10165757,23919092.0,"(3s,4s)-n-benzyl-2-cyclohexyl-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-1-oxo-3h-isoquinoline-4-carboxamide"
-MIDODRINE HYDROCHLORIDE,COc1ccc(OC)c(C(O)CNC(=O)CN)c1.Cl,0.99991,10176447,18340.0,midodrine hydrochloride
-BRD-K67983441,COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCCCN4CCOCC4)CC[C@H]32)c1,0.818899128,10193041,54657886.0,"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"
-BRD-K15493313,O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)N1CCOCC1,0.950244808,10193237,54648424.0,"n-[(1r,3r,4ar,9as)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b][1]benzofuran-6-yl]-4-fluorobenzenesulfonamide"
-ZOLPIDEM,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,1.33445,10213451,5732.0,zolpidem
-AZELAIC ACID,O=C(O)CCCCCCCC(=O)O,1.17225,10214186,2266.0,azelaic acid
-BRD-K06261385,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1,1.035191206,10237907,54629182.0,"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"
-BRD-K34112592,O=C(CS)NCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N2[C@@H]1c1ccc(O)cc1,0.952265178,10243073,23806114.0,"(3s,6s,7r,8ar)-3-benzyl-6-(4-hydroxyphenyl)-1,4-dioxo-n-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide"
-BRD-K08545900,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N3CCC[C@H]3CO)O[C@]3(C(=O)N(Cc4cccc(N5C(=O)c6cccc7cccc5c67)c4)c4ccccc43)[C@H]2C)cc1,1.002168071,10249447,23748001.0,"(3r,3'r,4's,5'r)-5'-[2-[(2s)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one"
-BRD-K84955386,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,1.091605532,10255340,5281643.0,hyperoside
-BRD-K55659650,COc1cc2c(cc1OC)CN(C(=O)[C@@H]1[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@H](c3ccc(O)cc3)[C@@]13C(=O)Nc1ccccc13)CC2,0.916116757,10275113,6729819.0,"(3r,3'r,4's,6'r,8's,8'as)-8'-(6,7-dimethoxy-3,4-dihydro-1h-isoquinoline-2-carbonyl)-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione"
-BRD-A29676772,CS(=O)(=O)N[C@@H](C(=O)O)c1ccccc1,1.122081578,10286699,1253359.0,(r)-2-(methylsulfonamido)-2-phenylacetic acid
-BRD-K11992628,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Oc1cccc2ccccc12,0.987607716,10290044,44505772.0,"n-[[(8s,9s)-6-[(2s)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-n-methylcarbamic acid 1-naphthalenyl ester"
-ETHIONAMIDE,CCc1cc(C(N)=S)ccn1,1.21265,10290301,2761171.0,ethionamide
-BRD-K36006126,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,0.991766136,10298605,54626450.0,"n-[[(2r,3s)-8-bromo-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-n-methylbenzenesulfonamide"
-BRD-A00134384,N#C[C@H](N)c1ccc(Cl)cc1,0.998012487,10300887,28699886.0,(2r)-2-amino-2-(4-chlorophenyl)acetonitrile
-BRD-K13233518,NCC[C@H]1CC[C@@H](NC(=O)C2CCCC2)[C@@H](CO)O1,1.070946725,10304870,54645537.0,"n-[(2s,3r,6r)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclopentanecarboxamide"
-DIPHENYLPYRALINE HYDROCHLORIDE,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl,0.94492,10307694,66063.0,diphenylpyraline hydrochloride
-BRD-K38932687,Cn1c(=O)[nH]c2nnc(-c3ccccn3)nc2c1=O,0.633315752,10321416,6401283.0,"6-methyl-3-(pyridin-2-yl)pyrimido[5,4-e][1,2,4]triazine-5,7(6h,8h)-dione"
-PHENTOLAMINE HYDROCHLORIDE,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1.Cl,0.9683,10323511,657359.0,cid 657359
-BRD-K93758674,CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1,1.072218974,10371161,54658953.0,"2-[(3r,6as,8s,10as)-1-(1,3-benzodioxole-5-carbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-methylacetamide"
-BRD-K37708444,O=C(C[C@@H]1C=C[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCc1ccncn1,0.892501107,10371711,53382641.0,"n-[(2s,3r,6r)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2h-pyran-3-yl]pyridine-3-carboxamide"
-BRD-K17909399,CC(=O)N[C@@H](Cc1ccccc1)C(=O)NN,1.077424492,10374289,2802422.0,acetyl-l-phenylalanine hydrazine
-CADIN-4-EN-10-OL,CC1=CC2C(C(C)C)CCC(C)(O)C2CC1,1.05695,10374767,519662.0,alpha-cadinol
-BRD-K49267252,CCOC(=O)CCn1cc(F)c(=O)[nH]c1=O,0.772190769,10377294,755455.0,"ethyl 3-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)propanoate"
-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,0.960375353,10387536,54622827.0,"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"
-BRD-A50231421,C[C@H](c1cccnc1)N(C(=O)Nc1ccccc1)C1CCCCC1,1.062351083,10388503,92139119.0,1-cyclohexyl-3-phenyl-1-[(1r)-1-pyridin-3-ylethyl]urea
-BRD-A76868975,O=P(/N=C1/CC(CCCO)=C[C@H](c2ccc(CN3CCCC3)cc2)N1Cc1cccc(OC(F)(F)F)c1)(Oc1ccccc1)Oc1ccccc1,0.939688092,10402576,,
-TORSEMIDE,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,1.0858,10410255,41781.0,torsemide
-BRD-K00849885,CCCOc1c(-c2ccc3ccccc3n2)cnc2ccccc12,0.819527096,10415951,4531924.0,"4'-propoxy-2,3'-biquinoline"
-BRD-K31299876,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,0.98303601,10417549,161036.0,sweroside
-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)c1,1.112529231,10426744,23748534.0,"4-[[(3s,5s,6r,9s)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]amino]butyl-trimethylazanium"
-DEOXYSAPPANONE B TRIMETHYL ETHER,COc1ccc2c(c1)OCC(Cc1ccc(OC)c(OC)c1)C2=O,1.032635,10432296,4643334.0,deoxysappanone b trimethyl ether
-BRD-K61146280,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1,0.945999474,10469635,54625031.0,"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"
-BRD-K75065750,C[C@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,0.972532847,10474845,54639695.0,"2-[(2s,5s,6s)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-n-[(1s)-1-phenylethyl]acetamide"
-BRD-K06860050,C[C@@H]1COCCS(=O)(=O)N1C,1.000916817,10487917,,
-BRD-K23568633,N#Cc1ccc(-c2ccccc2F)o1,0.894773657,10501151,52232425.0,5-(2-fluorophenyl)furan-2-carbonitrile
-BRD-K17944858,c1cc2c(cc1-c1nn[nH]n1)OCO2,0.959564317,10512315,723232.0,"5-(1,3-benzodioxol-5-yl)-1h-tetrazole"
-L(-)-SORBOSE,O=C(CO)C(O)C(O)C(O)CO,0.999435,10512743,1101.0,"sorbose, l-"
-BRD-K13226714,CC(C)[Si](C#C[Si](C(C)C)(C(C)C)C(C)C)(O[C@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1)C(C)C,0.894477285,10515430,23863282.0,(2s)-2-[4-[(1r)-1-[di(propan-2-yl)-[2-tri(propan-2-yl)silylethynyl]silyl]oxyethyl]triazol-1-yl]-3-phenylpropan-1-ol
-"1S,2R-PHENYLPROPANOLAMINE HYDROCHLORIDE",C[C@@H](N)[C@@H](O)c1ccccc1.Cl,1.0683,10525992,6433169.0,"phenylpropanolamine hydrochloride, (+)-"
-BRD-K28036193,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1,1.336167451,10529722,54627213.0,"(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"
-BRD-K51923045,CCc1nc2ccccc2c(C(=O)Nc2cccc(Cl)c2)c1C,1.018303921,10539222,763946.0,n-(3-chlorophenyl)-2-ethyl-3-methylquinoline-4-carboxamide
-PRIMIDONE,CCC1(c2ccccc2)C(=O)NCNC1=O,1.2337,10587219,4909.0,primidone
-BRD-K93065016,OCCN1CCN(c2ncnc3c2ncn3[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H](CO)O2)CC1,0.918383671,10609037,46948184.0,"2-[4-[9-[(2r,6s)-6-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]purin-6-yl]piperazin-1-yl]ethanol"
-BRD-K62237490,CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C,1.192970869,10623504,54631299.0,"n-[(4s,7s,8s)-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"
-BRD-K77508012,Cc1nn(C)c(C)c1Nc1nnc(N)[nH]1,1.063870226,10642552,610065.0,"n3-(1,3,5-trimethyl-4-pyrazolyl)-1h-1,2,4-triazole-3,5-diamine"
-BRD-K12188384,O=C(C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCc1cccc(F)c1,1.048454862,10643509,54641085.0,"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"
-GEMIFLOXACIN MESYLATE,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O,0.132365,10647039,3055173.0,"7-[3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid"
-HYMECROMONE METHYL ETHER,COc1ccc2c(C)cc(=O)oc2c1,0.956275,10649432,390807.0,7-methoxy-4-methylcoumarin
-BRD-K33384897,O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)N1CCCCCCC1)[C@]1(C(=O)Nc3ccc(C#CC4(O)CCCCCC4)cc31)[C@H]2c1ccc(O)cc1,0.87386835,10652949,6729691.0,"(3r,3'r,4's,6'r,8's,8'as)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione"
-BRD-K64079114,NCC[C@@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@H](CO)O1,0.988490608,10663067,54645127.0,"n-[(2r,3r,6s)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclohexanecarboxamide"
-ORPHENADRINE CITRATE,Cc1ccccc1C(OCCN(C)C)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.92635,10668604,20846.0,2-dimethylaminoethyl-2-methyl-benzhydryl ether citrate
-GITOXIGENIN DIACETATE,CC(=O)OC1CC[C@@]2(C)C(CCC3C2CC[C@]2(C)C(C4=CC(=O)OC4)C(OC(C)=O)CC32O)C1,0.92707,10698262,6708551.0,"[(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"
-BRD-K65741722,COc1ccc(N2CCCS2(=O)=O)cc1N,1.074589313,10699903,16835887.0,"5-(1,1-dioxidoisothiazolidin-2-yl)-2-methoxyaniline"
-BRD-K52690895,CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccc(-c3ccccn3)cc1)C[C@H](C)[C@H](OC)CN(C)C2=O,1.115657605,10704733,54636816.0,"1-[(4s,7s,8s)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea"
-BRD-A97790207,CC[C@@H](C)NC=C1C(=O)NC(=O)NC1=O,0.744554896,10708133,,
-CREATININE,CN1CC(=O)NC1=N,0.99786,10716220,588.0,creatinine
-BRD-K29359480,Cc1cnc2c(c1N1CCOCC1)c(=O)n(C)c(=O)n2C,1.020631796,10716497,16845077.0,"1,3,6-trimethyl-5-morpholinopyrido[2,3-d]pyrimidine-2,4(1h,3h)-dione"
-BRD-K10234874,O=C(CN1CCOCC1)N[C@@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO,1.024934363,10732423,54645021.0,"n-[(2s,3r,6s)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-morpholin-4-ylacetamide"
-BRD-K57701402,Cn1c(CN)nc2ccccc2c1=O,1.015223317,10739858,71683745.0,"2-(aminomethyl)-3-methyl-3,4-dihydroquinazolin-4-one"
-BRD-K80590105,O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(OCCO)cc3)[C@]3(C(=O)Nc4ccc(C#CC5=CCCCC5)cc43)[C@@H](C(=O)N3CCN(c4ncccn4)CC3)[C@H]12,0.992595053,10740227,6729102.0,"(3s,3's,4'r,6's,8'r,8'ar)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione"
-APIXABAN,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,1.037,10743402,10182969.0,apixaban
-BRD-K93260554,Nc1nonc1N1CCCCC1,0.899158018,10761645,653935.0,4-piperidin-1-yl-furazan-3-ylamine
-BRD-A75771022,C[C@H]1C[C@H]2N[C@@H]3C(=O)NC(=O)N[C@H]3N(C[C@H](O)[C@H](O)[C@H](O)CO)[C@@H]2C[C@@H]1C,0.952615205,10761833,,
-BRD-K02042543,Cc1ccc2sc(C(=O)O)cc2c1,1.04757285,10796092,605987.0,5-methyl-1-benzothiophene-2-carboxylic acid
-BRD-K37236361,Cn1cnc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)Nc3ccccc3)O[C@@H]2CO)c1,1.039449309,10800157,54644665.0,"2-[(2r,5s,6s)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]-n-phenylacetamide"
-GLYCOCHOLIC ACID,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O,1.20915,10810270,45934207.0,"2-[[(4r)-1-oxo-4-[(3r,7r,10s,12s,13r,17r)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentyl]amino]acetic acid"
-BRD-K85211138,COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3)[C@H](C(=O)Nc3nc4ccccc4s3)[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@@H]2c2ccccc2OCCO)cc1,1.097085671,10833571,6729563.0,"(3r,3'r,4's,6'r,8's,8'as)-n-(1,3-benzothiazol-2-yl)-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide"
-BRD-K27678716,NNC(=O)CNc1ccc2c(c1)OCO2,1.032484787,10835343,2824780.0,"n-(1,3-benzodioxol-5-yl)glycinehydrazide"
-BRD-K67780795,O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)C1CC1,1.005516083,10835860,54645146.0,"n-[(2s,3r,6s)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide"
-BRD-K73210164,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,0.990304245,10842947,54621828.0,"(2r)-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"
-BRD-K92142433,NC(=O)CSc1ccccn1,0.984348971,10853900,2141455.0,2-(pyridin-2-ylsulfanyl)-acetamide
-TOLTRAZURIL,Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(SC(F)(F)F)cc1,1.23225,10855023,68591.0,toltrazuril
-BRD-K25596713,O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1,1.014888832,10865018,54640015.0,"n-[(2s,3s,6s)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide"
-BRD-K74081854,NC(Cc1ccccc1)Cc1ccccc1,0.92269617,10866172,77960.0,"1,3-diphenyl-2-aminopropane"
-BRD-A39037901,OCCCC1=C[C@H](c2ccc(CN3CCCC3)cc2)N(Cc2cc3c(cc2Br)OCO3)CC1,1.020184684,10880276,,
-BRD-K04079085,CC(C)NC(=O)NCC[C@H]1CC[C@@H](NC(=O)CN(C)C)[C@@H](CO)O1,1.032346837,10887075,54641080.0,"2-(dimethylamino)-n-[(2s,3r,6r)-2-(hydroxymethyl)-6-[2-(propan-2-ylcarbamoylamino)ethyl]oxan-3-yl]acetamide"
-BRD-K16991828,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)C1CCOCC1,0.940350155,10888247,54619596.0,"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"
-BRD-K23775758,COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@@H](CO)O1,1.081541741,10891485,54646306.0,"2-[(1r,3s,4ar,9as)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b][1]benzofuran-3-yl]-n-[(2-methoxyphenyl)methyl]acetamide"
-BRD-K69850349,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1ccc(F)cc1,1.080952451,10917687,54624750.0,"(2s)-2-[(4s,5r)-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"
-OXEDRINE,CNCC(O)c1ccc(O)cc1,1.2768,10920823,7172.0,synephrine
-FIPEXIDE HYDROCHLORIDE,Cl.O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0.877065,10937172,161803.0,fipexide hydrochloride
-APREPITANT,CC(c1nc(=O)[nH][nH]1)N1CCOC(O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)cc1,0.71638,10951992,168313041.0,"3-[1-[2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one"
-BRD-K41880142,COc1cccc(S(=O)(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c1,1.156037261,10953299,44505163.0,"n-[[(8s,9s)-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-methoxy-n-methylbenzenesulfonamide"
-4-METHYLDAPHNETIN,Cc1cc(=O)oc2c(O)c(O)ccc12,0.92381,10953465,5355836.0,4-methyldaphnetin
-BRD-K59969399,COc1cccc(CNC(=O)C[C@H]2C=C[C@@H](NC(=O)C3CCOCC3)[C@H](CO)O2)c1,1.109556164,10957570,54644323.0,"n-[(2r,3r,6s)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2h-pyran-3-yl]oxane-4-carboxamide"
-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)Cc1ccccc1,1.616898279,10973491,44201804.0,[(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
-BRD-K11649188,CC(=O)N(C)CCc1ccc(C)[n+]([O-])c1,1.047627018,10983649,730030.0,n-methyl-n-[2-(6-methyl-1-oxidopyridin-3-yl)ethyl]acetamide
-BRD-A68589284,CO/N=[N+](\[O-])N1CCC[C@H](C(N)=O)C1,0.953556479,10995076,,
-BRD-K42270666,Cc1ccc(C2(CN)CCCCC2)cc1,0.718364853,11000310,18438708.0,1-[1-(4-methylphenyl)cyclohexyl]methanamine
-BRD-K12848249,O=C(CCCCCC(=O)N/N=C/[C@@H](O)[C@H](O)[C@H](O)CO)NO,0.935865312,11013780,,
-ETIDRONATE DISODIUM,CC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+],1.0331,11051417,23894.0,etidronate disodium
-4-NONYLPHENOL,CCCCCCCCCc1ccc(O)cc1,1.183,11066313,1752.0,4-nonylphenol
-BRD-M95218988,CI.O=C(COc1ccc(Cl)cc1Cl)OC[C@H]1CCCN2CCCC[C@@H]12,0.946230313,11085693,,
-BRD-A58417700,C[C@H]1CC[C@@H](C)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,1.049437169,11131880,6928963.0,"(2r,5s)-1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethylpyrrolidine"
-BRD-K61091286,O=C(C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccccc1,0.960076017,11137830,54643050.0,"2-[(2r,3r,6r)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2h-pyran-6-yl]-n-(2-phenylethyl)acetamide"
-BRD-K40992111,O=C1NCCc2c(O)cccc21,1.000453348,11143458,13236663.0,"5-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-one"
-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)cc1,0.870278055,11156065,54618244.0,"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"
-SELAMECTIN,CO[C@H]1CC(O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@@]34O)O[C@@H](C)C1O,1.00862,11159366,6710751.0,"(1r,4s,5's,6r,6's,8r,12s,13s,20r,24s)-6'-cyclohexyl-24-hydroxy-21-hydroxyimino-12-[(4s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one"
-BRD-K64477859,CN1C(=O)c2cc(NC(=O)c3cscn3)ccc2OC[C@@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@H]21,0.891684718,11177011,54656945.0,"n-[(2r,4ar,12ar)-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"
-SYRINGIC ACID,COc1cc(C(=O)O)cc(OC)c1O,0.96052,11200938,10742.0,syringic acid
-BRD-K09012978,NC(=O)CN1CCCCCC1=O,0.822137793,11210570,870736.0,2-(2-oxoazepan-1-yl)acetamide
-BRD-K51040159,CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccn1)[C@H](C)CO2,0.943656198,11210947,54632179.0,"n-[(4r,7r,8r)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide"
-BRD-K60601799,COc1cccc(S(=O)(=O)N(C)C[C@H]2Oc3ncc(-c4cccc(C(=O)N(C)C)c4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)c1,1.088991328,11215249,54624655.0,"3-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-2-[[(3-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-8-yl]-n,n-dimethylbenzamide"
-LACTOSE MONOHYDRATE,O.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,1.10848,11215767,104938.0,lactose monohydrate
-BRD-K45131196,CCc1c(C)[nH]c2c(C#N)cnn2c1=O,1.059554564,11249682,,
-CARNOSIC ACID,CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)C1CC2,0.996655,11258289,455260.0,roseox
-BRD-K41736552,O=C(O)C[C@H]1CC[C@@H]2NC[C@H](O)COC[C@H]2O1,0.931302986,11264392,54658487.0,"2-[(3s,6as,8r,10as)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid"
-BRD-K22010555,CO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1,0.862215087,11281325,54649093.0,"3-chloro-n-[(2r)-1-hydroxypropan-2-yl]-n-[(2r,3r)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide"
-CEDROL,C[C@@H]1CC[C@H]2C(C)(C)C3CC21CC[C@@]3(C)O,1.014135,11281507,6708665.0,(+/-)-cedrol
-BRD-K12960161,CN(C)CCCNC(=O)C[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1,1.014573847,11321421,54643683.0,"2-[(2r,5s,6r)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]-n-[3-(dimethylamino)propyl]acetamide"
-BRD-K75426080,O=C(C[C@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1)NCCCN1CCOCC1,0.818257644,11336965,54639489.0,"n-[(2r,3s,6r)-2-(hydroxymethyl)-6-[2-[3-(4-morpholinyl)propylamino]-2-oxoethyl]-3-oxanyl]cyclopropanecarboxamide"
-BRD-K77239454,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2)O1)N1CCOCC1,1.071186853,11337941,54658432.0,"2-[(3r,6ar,8s,10ar)-1-benzoyl-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"
-BRD-K19360576,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCOCC2)Oc2cc(C#Cc3cccnc3)ccc2S1(=O)=O,0.780217669,11340746,54630025.0,"(2s)-2-[(4r,5r)-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"
-BRD-K65554200,Cc1cc(C)n(C(=O)Cn2cc([N+](=O)[O-])cn2)n1,0.841621737,11354521,1257436.0,"1-(3,5-dimethyl-1h-pyrazol-1-yl)-2-(4-nitro-1h-pyrazol-1-yl)ethanone"
-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)cc1,1.127983862,11355174,44537775.0,"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"
-"4,4'-DIMETHOXYDALBERGIONE",C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(OC)cc1,0.95361,11358626,364106.0,"4,4'-dimethoxydalbergione"
-XYLAZINE,Cc1cccc(C)c1NC1=NCCCS1,0.82896,11366295,5707.0,xylazine
-BRD-K36789891,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(C#CC4(O)CCCC4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0.826259328,11370580,54626099.0,"n-[[(2r,3s)-8-[2-(1-hydroxycyclopentyl)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,4-dimethylbenzenesulfonamide"
-BRD-K98465548,O=C(C[C@@H]1CC[C@H](NC(=O)c2cnccn2)[C@H](CO)O1)NCc1ccccc1F,0.951167915,11379885,54640884.0,"n-[(2r,3s,6s)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide"
-"ABSCISIC ACID (cis,trans; +/-)",CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)O,1.08628,11383243,287291.0,"5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid"
-BRD-K07776146,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)C1CCOCC1,0.990477892,11394513,54630639.0,"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]-n-methyloxane-4-carboxamide"
-BRD-K44238361,N#Cc1cccnc1Oc1ccccc1,1.008436671,11414872,84242.0,2-phenoxynicotinonitrile
-BRD-K63102122,CC(=O)Nc1cccc(S(N)(=O)=O)c1,0.911643707,11418145,5191950.0,n-(3-sulfamoylphenyl)acetamide
-BRD-K30493436,C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCO)O[C@]12C(=O)N(Cc1cccc(N3C(=O)COc4ccccc43)c1)c1ccccc12,0.890486409,11418329,24086908.0,"(3r,3'r,4's,5'r)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one"
-RETUSIN,COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1,0.738325,11434808,5352005.0,retusin
-PERMETHRIN,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,0.894605,11457081,40326.0,permethrin
-CLOFIBRATE,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,1.26425,11459695,2796.0,clofibrate
-BRD-K18357464,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C#CC4CC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)cc1,1.111184261,11472349,54621944.0,"n-[[(4r,5r)-8-(2-cyclopropylethynyl)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-n-methylbenzenesulfonamide"
-BRD-K90753276,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)NC1CCCC1,1.188341772,11489517,54625589.0,"3-cyclopentyl-1-[[(4r,5s)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyrimidin-5-yl-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea"
-BRD-K15301067,CN1C(=O)/C(=C\NCc2ccccc2)C(=O)c2c1n(C)c(=O)n(C)c2=O,1.000270828,11497054,,
-BRD-A28751669,CCC[C@@H](N[C@H]1CCS(=O)(=O)C1)C(=O)O,1.152400774,11522945,40473675.0,"(2r)-2-[[(3s)-1,1-dioxothiolan-3-yl]amino]pentanoic acid"
-BRD-K98161738,O=C(C[C@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1)NCCCN1CCOCC1,0.947807636,11526904,54639494.0,"n-[(2s,3s,6r)-2-(hydroxymethyl)-6-[2-[3-(4-morpholinyl)propylamino]-2-oxoethyl]-3-oxanyl]cyclopropanecarboxamide"
-CEFTRIAXONE SODIUM TRIHYDRATE,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1.O.O.O.[Na+].[Na+],0.76866,11551482,,
-BRD-A22090853,Nc1ccccc1C(=O)N[C@H]1CCCCNC1=O,1.011962025,11560025,6924344.0,2-amino-n-[(3s)-2-oxoazepan-3-yl]benzamide
-BRD-K29415898,Cc1c(C)c(C)c(CN)c(C)c1C,1.01094385,11575722,2806690.0,"(2,3,4,5,6-pentamethylphenyl)methanamine"
-BRD-K41055716,O=C(C[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NC1CCC1,0.918859668,11575875,54645357.0,"n-cyclobutyl-2-[(2s,5s,6r)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]acetamide"
-BRD-K48980609,c1cc(CNCCN2CCOCC2)ccn1,1.005154501,11671228,3152379.0,(2-(morpholin-4-yl)ethyl)(pyridin-4-ylmethyl)amine
-FLUTICASONE PROPIONATE,CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)CC2C3CC(F)C4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]21C,1.1635,11751573,45006148.0,pharmakon1600-01505603
-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)cc1,1.037141418,11753309,54657807.0,"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"
-BRD-K30106483,NC(=O)c1cc2ccccc2oc1=O,1.147283784,11855285,120586.0,2-oxo-2h-chromene-3-carboxamide
-ALLYLTHIOUREA,C=CCNC(N)=S,0.8625,12289491,1549517.0,allylthiourea
-BRD-K40571071,CC(C)Cc1nc2ccccc2[nH]1,0.754501866,12440953,583438.0,"2-(2-methylpropyl)-1h-1,3-benzodiazole"
-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)cc1,0.674480641,12577986,23806196.0,"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"
-METHYLENE BLUE,CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.O.[Cl-],1.17535,12618018,16211647.0,(7-(dimethylamino)phenothiazin-3-ylidene)-dimethylazanium;chloride;hydrate
-BRD-K67815679,Cn1c2c(c(=O)n(C)c1=O)CN(CC1CC1)CN2,0.969373896,12643906,2738037.0,"6-(cyclopropylmethyl)-1,3-dimethyl-7,8-dihydro-5h-pyrimido[4,5-d]pyrimidine-2,4-dione"
-BRD-K00183292,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,1.031009643,12675744,54623366.0,"n-[[(2s,3s)-8-[(3r)-3-hydroxybut-1-ynyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylacetamide"
-BROXALDINE,Cc1ccc2c(Br)cc(Br)c(OC(=O)c3ccccc3)c2n1,1.4158,12700973,77262.0,broxaldine
-BRD-K00404816,C1COC2(CN1)CNC2,1.006765574,12715300,117920930.0,"5-oxa-2,8-diazaspiro[3.5]nonane"
-BRD-K97500340,O=C(C[C@H]1CC=CCCC(=O)OCCNC1=O)NCCO,1.104047957,12920809,,
-BRD-A50177791,NC(=O)C[C@H]1Sc2ccccc2NC1=O,0.938439067,12947022,693708.0,"2-[(2r)-3-oxo-4h-1,4-benzothiazin-2-yl]acetamide"
-BRD-K82447705,COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(OC)cc3)ccc2OC[C@H]1C,1.122428431,13191434,54635572.0,"4-methoxy-n-[(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]benzamide"
-IRIGENIN,COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc(O)c1OC,1.009,13519710,5464170.0,irigenin
-BRD-K10134498,O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1,0.858526519,13611305,54638933.0,"n-[(3,4-dichlorophenyl)methyl]-2-[(2s,5s,6r)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide"
-BRD-K71485359,O=C(NCCN1CCOCC1)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1,0.950603652,13783463,24868607.0,"(4s,5s)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-n-(2-morpholin-4-ylethyl)-5-phenyl-5h-1,3-oxazole-4-carboxamide"
-NALED,COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,1.25725,13787737,4420.0,naled
-SENNOSIDE A,O=C(O)c1cc(O)c2c(c1)[C@@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,0.921595,13902968,6708534.0,"(9s)-9-[(9r)-2-carboxy-4-hydroxy-10-oxo-5-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9h-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9h-anthracene-2-carboxylic acid"
-BRD-K51088934,NCC(=O)NC1CCCCC1,0.971972294,13967483,408592.0,2-amino-n-cyclohexylacetamide
-EZETIMIBE,O=C1[C@H](CCC(O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1,1.15525,14036939,6710700.0,trans-1-(4-fluorophenyl)-3-(3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one
-BRD-K64753899,CC(C)NC(=O)N[C@@H]1C=C[C@@H](CC(=O)O)O[C@@H]1CO,1.009036942,14345431,54640126.0,"2-[(2s,3r,6r)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2h-pyran-6-yl]acetic acid"
-BRD-K01273565,COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)CN3CCOCC3)O[C@@H]2CO)cc1,0.936175386,14414964,54642179.0,"n-[2-[(2s,5s,6s)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide"
-BRD-K28944923,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2F)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O,1.02732973,14557148,54625200.0,"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]-2-fluoro-n-methylbenzamide"
-BRD-A35163169,COC(=O)C[C@H]1NCCNC1=O,0.994282495,14600757,6541864.0,methyl 2-[(2r)-3-oxopiperazin-2-yl]acetate
-PIOGLITAZONE HYDROCHLORIDE,CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cl,0.96759,14667397,60560.0,pioglitazone hydrochloride
-BRD-K69960043,COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccc4OC)nn3)O[C@@H]2CO)c1,0.921190948,14777620,54640395.0,"n-[(2s,3s,6s)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-3-methoxybenzenesulfonamide"
-DEXPANTHENOL,CC(C)(CO)C(O)C(=O)NCCCO,0.89036,14797726,4678.0,panthenol
-"1,2alpha-EPOXYDEACETOXYDIHYDROGEDUNIN",CC1(C)C(=O)[C@@H]2O[C@@H]2[C@@]2(C)C1C[C@@H](O)[C@]1(C)C2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)C3OC321,1.1699,14873350,6708599.0,"1,2alpha-epoxydeacetoxydihydrogedunin"
-BRD-K93215584,COc1ccccc1CN1C(=O)c2ccccc2[C@](Cc2ccccc2I)(C(=O)NCCCN(C)C)[C@@H]1c1ccc(CO)cc1,0.955017826,14883424,23975579.0,"(3s,4s)-n-[3-(dimethylamino)propyl]-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-oxo-3h-isoquinoline-4-carboxamide"
-BENACTYZINE HYDROCHLORIDE,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1.Cl,0.97039,14945191,66448.0,benactyzine hydrochloride
-BRD-K31296980,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)N1CCOCC1,0.95556486,15349501,54660231.0,"2-[(3s,6as,8r,10as)-1-(3-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-morpholin-4-ylethanone"
-BRD-K50187222,CCn1ncc(Br)c1CN,0.892285925,15382371,7017558.0,(4-bromo-1-ethyl-1h-pyrazol-5-yl)methanamine
-BRD-K88385750,CN(C)C(=O)C[C@@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1,1.113869726,15492423,54638725.0,"n-[(2s,3r,6s)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide"
-BRD-K06166183,NS(=O)(=O)c1ccc(CCn2ccn(CC(=O)NCCC3=CCCCC3)c(=O)c2=O)cc1,1.17562879,15564718,6625745.0,"n-[2-(cyclohexen-1-yl)ethyl]-2-[2,3-dioxo-4-[2-(4-sulfamoylphenyl)ethyl]pyrazin-1-yl]acetamide"
-BRD-K66950358,COc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@H]32)cc1,0.791428857,15615935,54658172.0,"2-[(3s,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-[(3,4-dichlorophenyl)methyl]acetamide"
-BRD-K36605987,O=C(O)c1cncc(C(=O)O)c1,0.990512953,16003438,10366.0,"pyridine-3,5-dicarboxylic acid"
-CHROMOCARB,O=C(O)c1cc(=O)c2ccccc2o1,1.2292,16050472,2741.0,chromocarb
-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)C1,1.0574,16205550,441653.0,"19-[(4r)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1r,4s)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one"
-BRD-K74855272,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)c1,1.013067008,16345101,54633077.0,"3-methoxy-n-[(5r,6r,9s)-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"
-BRD-K41595104,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1,0.910770195,16426520,54625299.0,"3-fluoro-n-[[(4s,5s)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylbenzamide"
-HOMATROPINE HYDROBROMIDE,Br.CN1C2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2,0.998215,16467076,,
-SITAGLIPTIN PHOSPHATE,N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O.O=P(O)(O)O,1.19055,16561101,11591741.0,sitagliptin phosphate monohydrate
-BRD-K03420224,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)Cc1ccccc1,0.992117546,16695068,54627355.0,"n-[[(4r,5r)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-phenylacetamide"
-BRD-K75673534,NCC[C@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1,0.946094553,16747891,54641598.0,"1-[(2r,3s,6r)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-cyclohexylurea"
-BRD-A27353769,C[C@H](C(=O)O)N1C(=O)CCC1=O,0.858089272,16979728,2046824.0,n-succinyl-d-ala
-BRD-K08515196,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)Cc1cccc(C(=O)O)c1,0.961840322,17097469,54621620.0,"3-[[[(4r,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-methylamino]methyl]benzoic acid"
-TEMAZEPAM,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,1.3434,17112874,5391.0,temazepam
-SHIKIMIC ACID,O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,0.94179,17121925,8742.0,shikimic acid
-BRD-K10380694,Cc1ccc(/C=N/Nc2cnnc(=O)[nH]2)o1,1.025854314,17269237,2789183.0,"5-[2-[(5-methyl-2-furanyl)methylidene]hydrazinyl]-2h-1,2,4-triazin-3-one"
-ERGOSTEROL,CC(C)C(C)/C=C/C(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C,1.30855,17295267,247705.0,"ergosta-5,7,22-trien-3-ol"
-BRD-K51112879,CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C,1.086821855,17330131,54636639.0,"n-[(4r,7s,8s)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridin-2-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide"
-BRD-K95618780,Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)Nc3ccccc3)O[C@@H]2CO)c1,0.926930162,17390721,54644659.0,"2-[(2s,5r,6s)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]-n-phenylacetamide"
-BRD-K91280144,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ncc(C#CC3(O)CCCC3)cc2C1=O,0.996999657,17619460,54629779.0,"n-[[(2r,3r)-8-[2-(1-hydroxycyclopentyl)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-methylbenzenesulfonamide"
-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,0.888873673,17732611,54624844.0,"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"
-BRD-K62166110,CCCCC1C(=O)NC(=S)NC1=O,0.800128191,17771639,5153171.0,5-butyl-2-thiobarbituric acid
-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)Cc1ccccc1,1.112902562,18047883,44201540.0,1-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
-ETHACRIDINE LACTATE,CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,0.92435,18128779,15789.0,ethacridine lactate
-BRD-K80726792,NCC[C@@H]1CC[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1,1.016891329,18138188,54638444.0,"n-[(2r,3s,6s)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-2-fluorobenzamide"
-BRD-K91636771,NNC(=O)c1cccc(C(=O)NO)c1,0.820977634,18177065,,
-BRD-K91978798,Cc1cc(C(=O)NN)n(C(C)(C)C)n1,0.852603216,18217317,573245.0,1-(tert-butyl)-3-methyl-1h-pyrazole-5-carbohydrazide
-BRD-K61920698,Cc1ccccc1NC(=N)N=C(N)N,0.926617069,18570003,7155.0,2-tolylbiguanide
-BRD-K96120929,CC1=NN2NC(C(F)(F)F)=NN2C(=O)C1,1.029055449,18607277,,
-PHENOTHIAZINE,c1ccc2c(c1)Nc1ccccc1S2,0.945875,18642798,7108.0,phenothiazine
-ESTRADIOL VALERATE,CCCCC(=O)O[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@@]21C,1.41295,18894590,163332.0,"pentanoic acid [(13s,17s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester"
-BRD-K22715720,COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO,1.238404343,19092991,54643901.0,"n-[(2s,3r,6s)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2h-pyran-3-yl]-2-methoxybenzenesulfonamide"
-BRD-K03882574,COc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@@H]2CO)cc1,0.71797751,19247053,54642972.0,"n-[(2s,3s,6s)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-3-yl]-4-methoxybenzenesulfonamide"
-BRD-K56379922,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@H]1CN(C)C(=O)CN(C)C,1.073124766,19412625,54623985.0,"2-(dimethylamino)-n-[[(4s,5r)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylacetamide"
-BRD-K83394371,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,0.986459677,19524514,54623676.0,"3-(2-fluorophenyl)-1-[[(4r,5r)-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"
-CHLORPROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl,0.627515,19836146,6240.0,chlorpromazine hydrochloride
-BRD-A03898562,C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@H]5OC=C[C@]45O)[C@@H]4[C@@](O)(C(=O)OC)OC[C@@]14[C@@H]32,0.99633078,19904358,,
-BRD-K18022616,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)N1CCOCC1,1.025990926,19904638,54658392.0,"2-[(3s,6ar,8s,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"
-BRD-K30794024,Cc1cc([N+](=O)[O-])nn1CC(=O)NC(C)C,1.124854121,19984847,1257716.0,2-(5-methyl-3-nitro-1h-pyrazol-1-yl)-n-(propan-2-yl)acetamide
-BRD-K35717034,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)c1,0.985458874,20081378,23777024.0,"4-[(3s,6s,7r,8ar)-7-[6-(dimethylamino)hexylcarbamoyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]butyl-trimethylazanium"
-BRD-A85212804,CC(=C\C(=O)O)/C=C(\C)C[C@@H](C)CCCC[C@@H](O)[C@@H](CO)C(=O)O[C@@H](CCCC[C@@H](C)C/C(C)=C/C(C)=C/C(=O)O)[C@@H](CO)C(=O)O,1.088355084,20128622,,
-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,,
-BRD-K01666412,O=C(O)[C@@H]1CCCN1,0.929128094,20868473,145742.0,proline
-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,1.039325,20891235,6708651.0,"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"
-BENZYL ISOTHIOCYANATE,S=C=NCc1ccccc1,0.76524,20961843,2346.0,benzyl isothiocyanate
-BRD-K24196741,Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@@H]2CO)cc1,0.600419798,20968485,54643507.0,"n-[(2s,3r,6r)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide"
-BRD-K29963963,O=C(N1CCOCC1)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1,0.683591225,21009263,23835444.0,"[(4r,5r)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5h-1,3-oxazol-4-yl]-morpholin-4-ylmethanone"
-FENDILINE HYDROCHLORIDE,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1.Cl,0.882365,21041718,26154.0,"(3,3-diphenylpropyl)(1-phenylethyl)ammonium chloride"
-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)cc12,0.865897959,21086293,23749474.0,"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"
-BRD-K44104882,Nn1c(CO)nc2ccccc21,0.889263304,21091022,596015.0,(1-amino-1h-benzimidazol-2-yl)methanol
-BRD-K35560035,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,1.084166347,21131629,44505011.0,"n-[[(2r,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]-4-fluoro-n-methylbenzenesulfonamide"
-BRD-K37396521,COc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NC3CCC3)O[C@@H]2CO)c1,1.03799968,21200563,54642775.0,"n-cyclobutyl-2-[(2r,5s,6s)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide"
-BRD-K13645265,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)C1CCOCC1,1.056230618,21369732,54629906.0,"n-[[(4s,5s)-8-[4-(dimethylcarbamoyl)phenyl]-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"
-BRD-K97105262,O=C1C(=CNC(CO)(CO)CO)C(=O)c2ccccc21,0.974468728,21399845,,
-BRD-K06001926,Cc1ccc(-c2nc(Nc3ccccc3F)sc2C)cc1,1.123380952,21414913,749753.0,"n-(2-fluorophenyl)-5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-amine"
-BRD-K86900291,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1,1.068754867,21520183,16745417.0,"(2r,4r)-n-(1h-benzimidazol-2-ylmethyl)-4-(1-benzothiophen-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2h-pyran-6-carboxamide"
-PYROCATECHUIC ACID,O=C(O)c1cccc(O)c1O,0.952625,21560333,19.0,"2,3-dihydroxybenzoic acid"
-FENACLON,O=C(CCCl)NCCc1ccccc1,1.039255,21667250,9376.0,fenaclon
-BRD-K54975387,O=C(CN1CCOCC1)N[C@H]1CC[C@@H](CCn2cc(C3CCCC3)nn2)O[C@H]1CO,0.9607343,21690836,60192196.0,"n-[(2r,3s,6s)-6-[2-(4-cyclopentyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-morpholin-4-ylacetamide"
-ETOSALAMIDE,CCOCCOc1ccccc1C(N)=O,1.1855,21717599,208946.0,etosalamide
-BRD-K39449625,CNC(=O)CN(C#N)c1nc(C)cc(C)n1,1.054436525,21758622,972487.0,"2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]-n-methylacetamide"
-DIMINAZENE ACETURATE,CC(=O)NCC(=O)O.CC(=O)NCC(=O)O.N=C(N)c1ccc(/N=N/Nc2ccc(C(=N)N)cc2)cc1,1.018385,22111885,5284544.0,diminazene aceturate
-AVOCADYNE ACETATE,C#CCCCCCCCCCCCC(O)CC(O)COC(C)=O,0.788875,22185018,3952079.0,"2,4-dihydroxyheptadec-16-ynyl acetate"
-BRD-K80712075,O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@H](CO)O1)NCCCN1CCOCC1,1.038911597,22294458,54641464.0,"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"
-BRD-K80562639,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ncc(C#C[C@@H](C)O)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0.971692183,22517141,54627911.0,"1-[[(2s,3s)-8-[(3r)-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]-3-(4-methoxyphenyl)-1-methylurea"
-BRD-K77771411,COc1nc(C)nc(Cl)c1NC1=NCCN1,1.174105258,22533958,4810.0,moxonidine
-BRD-K22983809,O=c1[nH]/c(=C/c2ccco2)c(=O)[nH]/c1=C\c1ccco1,0.823621255,22656700,3667918.0,"3,6-bis(furan-2-ylmethylidene)piperazine-2,5-dione"
-BRD-K14690185,Nc1nnnn1/N=C\C=C\c1ccccc1,1.012919733,22767364,663148.0,1-(cinnamylideneamino)tetrazol-5-amine
-CINCHONINE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12,0.985605,22981541,5702153.0,epicinchonine
-BRD-K86441730,O=C(C[C@@H]1C=C[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccncn1,1.035024459,23132376,54642933.0,"4-fluoro-n-[(2s,3s,6r)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2h-pyran-3-yl]benzamide"
-BRD-K05446261,O=C(O)c1cnc(N2CCCC2)nc1,0.972075522,23214687,6622038.0,2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
-BRD-K97364711,O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1)NCCN1CCCCC1,0.911452786,23248142,54646157.0,"2-[(1s,3r,4as,9ar)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-3-yl]-n-[2-(1-piperidinyl)ethyl]acetamide"
-BRD-K46908740,C/C=C/C(=O)c1cc(Cl)ccc1O,0.94109722,23398043,602168.0,1-(5-chloro-2-hydroxyphenyl)but-2-en-1-one
-QUININE HDROCHLORIDE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12.Cl,1.03045,23405020,12309513.0,"(r)-[(2r,4s,5r)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrochloride"
-LITHOCHOLIC ACID,CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C,1.24765,23608354,6708659.0,"4-[(3r,5r,10s,13r,17r)-3-hydroxy-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"
-BRD-K33447023,O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccc1F,1.23008789,23670177,54648493.0,"2-[(1r,3s,4ar,9as)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b][1]benzofuran-3-yl]-n-[(2-fluorophenyl)methyl]acetamide"
-PIZOTYLINE MALATE,CN1CCC(=C2c3ccccc3CCc3sccc32)CC1.O=C(O)CC(O)C(=O)O,0.97537,23672413,168993.0,pizotifen malate
-BRD-K79993158,C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)NO,0.990260591,23721211,,
-BRD-K77818847,COC(CNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)OC,1.165356471,23762440,6621654.0,"1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-n-(2,2-dimethoxyethyl)piperidine-4-carboxamide"
-BRD-K83593217,COc1ccc(CCN2C(=O)[C@@]3(Cc4ccccc42)c2ccccc2C(=O)N(C2CCCCC2)[C@H]3c2ccc(CO)cc2)cc1,0.981359274,23965512,24868775.0,"(3s,4s)-2-cyclohexyl-3-[4-(hydroxymethyl)phenyl]-1'-[2-(4-methoxyphenyl)ethyl]spiro[3h-isoquinoline-4,3'-4h-quinoline]-1,2'-dione"
-BRD-K14430739,COc1ccc2cc(CCN)c(=O)[nH]c2c1,0.935975848,24450943,24265206.0,3-(2-aminoethyl)-7-methoxyquinolin-2(1h)-one
-BRD-K67694126,O=C(C[C@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCc1cccc(F)c1,0.992305812,24486123,54638560.0,"n-[(3-fluorophenyl)methyl]-2-[(2r,5s,6s)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]acetamide"
-AVOCATIN A,C#CCCCCCCCCCCCC(O)CC(O)COC(C)=O.C=CCCCCCCCCCCCC(O)CC(O)COC(C)=O,0.812645,24698979,6710728.0,avocatin a
-BRD-K45832406,O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(O)cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H](C(=O)NC[C@H](O)c3ccccc3)[C@H]12,0.963296153,24699476,6729769.0,"(3s,3's,4'r,6's,8'r,8'ar)-6'-(4-hydroxyphenyl)-n-[(2r)-2-hydroxy-2-phenylethyl]-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"
-BRD-K03919472,O=C1Nc2ccccc2Oc2cc(Sc3ccccc3)ccc21,1.145963498,24728866,672170.0,"3-(phenylsulfanyl)dibenzo[b,f][1,4]oxazepin-11(10h)-one"
-AFALANINE,CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,0.84393,24819692,74839.0,n-acetyl-l-phenylalanine
-BENZOIC ACID,O=C(O)c1ccccc1,0.96641,25058997,243.0,benzoic acid
-BRD-K86264025,COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1,1.022980297,25142922,54628472.0,"n-[[(4r,5r)-2-[(2s)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylcyclopropanecarboxamide"
-BRD-K12524155,O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)C1CC1,1.099016357,25329524,54639449.0,"n-[2-[(2r,5s,6r)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide"
-BRD-K80769104,O=C(O)CC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,1.017697345,25329722,24279953.0,"n-[3-(4-oxo-1,2,3-benzotriazin-3(4h)-yl)propanoyl]-l-glutamic acid"
-BRD-K84349953,CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@H](C)N(C(=O)Nc2c(C)noc2C)C[C@@H]1C,0.812290459,25480735,54636520.0,"(4s,7s,8s)-15-[(4-chlorophenyl)carbamoylamino]-n-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide"
-BRD-K29482145,COc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1,0.998530277,25696649,54642135.0,"n-[(2r,3s,6r)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2h-pyran-3-yl]-4-methoxybenzenesulfonamide"
-SULFAQUINOXALINE SODIUM,Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1.[Na+],1.00104,25761523,3693427.0,sulfaquinoxaline sodium
-BRD-K37055263,COc1cccc(CNC(=O)C[C@@H]2C=C[C@@H](NC(=O)C3CCOCC3)[C@H](CO)O2)c1,1.028977922,25841491,54644325.0,"n-[(2r,3r,6r)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2h-pyran-3-yl]oxane-4-carboxamide"
-BRD-K85674465,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1,0.959755242,25931622,60185772.0,"n-[[(2r,3s)-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-methylbenzenesulfonamide"
-BRD-A49714247,C[C@@]12CC[C@@](C)(O1)[C@@H](C(=O)O)[C@H]2C(=O)O,0.99749621,25991541,3065935.0,"7-oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid, 1,4-dimethyl-, (endo,endo)-"
-BRD-K76012989,CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CN1CCOCC1)C[C@H](C)[C@@H](OC)CN(C)C2=O,1.130798146,26055759,54634423.0,"n-[(5r,6s,9s)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide"
-BRD-K63452054,Cn1c(=O)c2c(nc(N3CCCCC3)n2CCN)n(C)c1=O,0.916649931,26154386,704976.0,"7-(2-aminoethyl)-1,3-dimethyl-8-(piperidin-1-yl)-3,7-dihydro-1h-purine-2,6-dione"
-BRD-K47912611,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@H](CC=C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)(C)C,0.775227082,26163892,,
-BRD-K46658710,Cc1nc(CSCc2ccc(Cl)cc2Cl)cs1,0.946089762,26324958,2806215.0,"4-[(2,4-dichlorophenyl)methylsulfanylmethyl]-2-methyl-1,3-thiazole"
-BRD-A34356750,C[C@@H](O)CN1C(=S)S[C@@H]2CS(=O)(=O)C[C@@H]21,0.952560683,26553870,11936766.0,"(3as,6as)-3-[(2r)-2-hydroxypropyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione"
-BRD-K89376450,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCC4CC4)O[C@@H](CO)[C@@H]2O3)cc1,0.95725711,26839960,54646596.0,"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"
-BRD-K97256018,CC(C)NC(=O)N[C@H]1C=C[C@H](CC(=O)NCCCN(C)C)O[C@H]1CO,1.069057466,26956381,54641011.0,"n-[3-(dimethylamino)propyl]-2-[(2r,3s,6s)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2h-pyran-6-yl]acetamide"
-BRD-K72400773,Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)NCCc3ccccc3)CC[C@H]21,1.091866494,26967760,54658549.0,"2-[(3r,6ar,8r,10ar)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-(2-phenylethyl)acetamide"
-BRD-K32620630,CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,0.940118883,27009197,54624123.0,"n-[[(4r,5r)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylpyrazine-2-carboxamide"
-BRD-K64722080,CN(C)CCCNC(=O)C[C@H]1C=C[C@H](NC(=O)Cc2cccnc2)[C@H](CO)O1,0.950751981,27189103,54640761.0,"n-[3-(dimethylamino)propyl]-2-[(2r,3s,6s)-2-(hydroxymethyl)-3-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-3,6-dihydro-2h-pyran-6-yl]acetamide"
-BRD-K33274180,CCC(=O)Nc1ccc(C)c(C)c1,0.883192967,27208938,835467.0,"n-(3,4-dimethylphenyl)propanamide"
-BRD-K30594474,Cn1c(N)c(C(=O)c2ccco2)c(=O)n(C)c1=O,1.012906555,27439420,7147104.0,"6-amino-5-(2-furoyl)-1,3-dimethylpyrimidine-2,4(1h,3h)-dione"
-BRD-K43138909,COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO,1.012183745,27454993,54643899.0,"n-[(2s,3r,6r)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2h-pyran-3-yl]-2-methoxybenzenesulfonamide"
-BRD-K50931403,CCC(=O)N[C@@H]1C=C[C@@H](CC(=O)OC)O[C@@H]1CO,1.055234703,27541290,54639359.0,"2-[(2s,3r,6r)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2h-pyran-6-yl]acetic acid methyl ester"
-BRD-K96813316,Nc1cc(=O)[nH]c(=O)n1-c1ccc(Cl)cc1,1.037628294,27703813,702879.0,"6-amino-1-(4-chlorophenyl)pyrimidine-2,4(1h,3h)-dione"
-BRD-K17686770,C[C@H](NC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1)c1ccccc1,0.754410576,27922349,54646234.0,"2-[(1s,3r,4as,9ar)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b][1]benzofuran-3-yl]-n-[(1s)-1-phenylethyl]acetamide"
-LEVOMENTHOL,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O,0.970735,28102745,16666.0,l-menthol
-BRD-K47030430,C(=N/c1nnc2nc[nH]n12)\c1ccco1,1.167849612,28164693,691705.0,"1-(furan-2-yl)-n-(5h-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)methanimine"
-BRD-K32944683,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]c2ccccc12,1.295324302,28311700,44201470.0,1-o-[(2r)-2-[[(2s)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1h-indol-3-yl)propyl] 4-o-tert-butyl (2r)-2-prop-2-enylbutanedioate
-BRD-K93638999,Fc1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1,1.080607718,28312681,699593.0,"2-(4-fluorophenyl)-1h-phenanthro[9,10-d]imidazole"
-BRD-K37258290,NCC[C@@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1,1.085230693,28340453,60189132.0,"n-[(2s,3s,6s)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide"
-BRD-A29982438,CCOC(=O)C1=C(C)NC(=O)N[C@@H]1C,1.097123815,28544527,683807.0,"ethyl (4r)-4,6-dimethyl-2-oxo-3,4-dihydro-1h-pyrimidine-5-carboxylate"
-BRD-K76133116,NCc1ccccc1,0.854400485,28657801,7504.0,benzylamine
-BRD-K83658124,CN1C(=O)c2ccccc2C1=O,1.022515809,28763450,11074.0,n-methylphthalimide
-BRD-K69530864,O=C(CN1CCNCC1)c1ccc(F)cc1,0.862148687,28801251,16769083.0,1-(4-fluorophenyl)-2-(piperazin-1-yl)ethan-1-one
-FLUOCINOLONE ACETONIDE,CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,1.14825,28878958,6710651.0,"(4r,8s,9s,11s,12r,13s,19s)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one"
-BRD-K64632684,CC(=O)Nc1ccc(S(=O)(=O)CCO)cc1,1.066262074,29061909,33798.0,"acetamide, n-[4-[(2-hydroxyethyl)sulfonyl]phenyl]-"
-RIBAVIRIN,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,0.91438,29168308,37542.0,ribavirin
-MENAQUINONE-4,CC(C)=CCC/C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O,1.051765,29557267,439321.0,cid 439321
-AMPHOTERICIN B,CC1OC(O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)CC(O)CC(O)CCC(O)C(O)CC(O)C[C@]3(O)C[C@H](O)C(C(=O)O)C(C2)O3)C(O)[C@H](N)C1O,0.986245,29716951,6708817.0,"(1r,15s,16r,17r,18s,33r,37s)-33-[(4r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid"
-PROPOFOL,CC(C)c1cccc(C(C)C)c1O,1.13485,29828597,4943.0,propofol
-DEXAMETHASONE SODIUM PHOSPHATE,C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+],1.10295,29843346,5702037.0,"pregna-1,4-diene-3,20-dione, 9-fluoro-11beta,17,21-trihydroxy-16alpha-methyl-, 21-(dihydrogen phosphate) disodium salt"
-ADIPIC ACID,O=C(O)CCCCC(=O)O,1.3948,29910208,196.0,adipic acid
-BRD-K56554979,CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@@H]1OC(=O)Nc1ccc2c(c1)OCO2,1.077164824,29967892,23919575.0,"[(2r,3r,4s,5s,6s)-4,5-bis(1,3-benzodioxol-5-ylcarbamoyloxy)-2-(hydroxymethyl)-6-methoxyoxan-3-yl] n-(1,3-benzodioxol-5-yl)carbamate"
-BRD-K76963892,[N-]=[N+]=N,1.086730294,29987765,24530.0,hydrazoic acid
-DIFLUNISAL,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,1.00743,30098447,3059.0,diflunisal
-BRD-K27778053,CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)C1CCOCC1)[C@@H](C)CO2,0.950717296,30117778,54636208.0,"1-[(4s,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-14-yl]-3-propylurea"
-BRD-K22662435,Nc1nc(=O)c2ncn(COC(CO)CO)c2[nH]1,0.967627414,30319434,135398740.0,ganciclovir
-GENISTEIN,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,1.0746,30357310,5280961.0,genistein
-TYLOXAPOL,CCCCCCCCc1cc(C)c(OC)c(CC)c1.CCCCCCCCc1ccc(OC)c(C)c1.CCCCCCCCc1ccc(OC)c(C)c1.CCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,1.10275,30905341,45114175.0,pharmakon1600-01506053
-BRD-K93100751,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C(=O)CN(C)C,1.021657735,31095514,54623210.0,"2-(dimethylamino)-n-[[(4s,5r)-8-(3-hydroxy-3-methylbut-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"
-BRD-A35507887,C[C@H]1CCCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)C1,0.982523842,31165208,,
-BRD-K39659407,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,1.007126004,31190095,54629877.0,"4-fluoro-n-[[(2s,3r)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylbenzenesulfonamide"
-BRD-K05150353,CN(C)CCC(=O)N1CCNCC1,1.213521746,31308585,28279519.0,3-(dimethylamino)-1-piperazin-1-ylpropan-1-one
-NICERGOLINE,CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13,1.09005,31332097,34040.0,nicergoline
-BRD-K31247626,CN(C)C(=O)C[C@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1,1.032084718,31822003,54644688.0,"n-[(2s,3s,6r)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide"
-SULFLURAMID,CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.96139,31869435,77797.0,sulfluramid
-BRD-K74517103,COCCn1c(=NN)[nH]c2ccsc2c1=O,0.993243514,31984618,6624601.0,"2-hydrazinyl-3-(2-methoxyethyl)-3h,4h-thieno[3,2-d]pyrimidin-4-one"
-BRD-K81797283,Cc1ccc(N(c2ccc(C)cc2)c2cccnc2)cc1,0.866477008,32017902,716033.0,"n,n-bis(4-methylphenyl)pyridin-3-amine"
-BRD-K70949127,CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3Cc3ccc4c(c3)OCO4)O2)CC1,1.007096318,32345943,54659574.0,"2-[(3r,6ar,8r,10ar)-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"
-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,1.020235,32408669,5702181.0,pharmakon1600-01500837
-CARMINIC ACID,Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O,1.26495,32428129,9807916.0,"7-d-glucopyranosyl-3,5,6,8-tetra-hydroxy-1-methyl-9,10-dioxo-anthracene-2-carboxylic acid"
-CANDESARTAN CILEXTIL,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,0.949995,32439929,2540.0,candesartan cilexetil
-BRD-K89669577,CCNC(=O)C[C@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1,0.84943521,32491621,54641255.0,"n-[(2r,3s,6r)-6-[2-(ethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide"
-BRD-K79306379,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)NCCCN1CCOCC1,0.825654439,32517264,54658993.0,"2-[(3r,6ar,8r,10ar)-1-(3-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-(3-morpholin-4-ylpropyl)acetamide"
-BRD-K86016185,NCCCC[C@H](N)C(=O)O,1.098522794,32632294,5962.0,lysine
-DESONIDE,CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0.88115,32731447,45006164.0,pharmakon1600-01505726
-BRD-K51606221,Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccncn4)CC[C@H]32)c1,1.028006733,32805205,54659474.0,"2-[(3r,6ar,8s,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-(pyrimidin-4-ylmethyl)acetamide"
-ACYCLOVIR,Nc1nc2c(ncn2COCCO)c(=O)[nH]1,1.093915,32843496,135398513.0,acyclovir
-BRD-K16537936,CN(C)CC(=O)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO,0.983135915,32896892,54641383.0,"n-[(2s,3s,6s)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide"
-BRD-K14540993,CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCCCCCNC(=O)CS)[C@H](c3cccc(OCCO)c3)N2C1=O,0.860462952,32994937,23975052.0,"(3s,6r,7s,8as)-3-(4-acetamidobutyl)-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"
-SKATOLE,Cc1c[nH]c2ccccc12,1.15045,33247807,6736.0,skatole
-"d,l-threo-3-HYDROXYASPARTIC ACID",NC(C(=O)O)C(O)C(=O)O,1.084,33286708,5425.0,3-hydroxyaspartic acid
-BRD-K35646839,CC(=O)N[C@H]1CC[C@H](CCNC(=O)C2CC2)O[C@@H]1CO,1.063681131,33327021,54639270.0,"n-[2-[(2r,5s,6s)-5-acetamido-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide"
-GABOXADOL HYDROCHLORIDE,Cl.Oc1noc2c1CCNC2,0.874015,33359325,5702253.0,gaboxadol hydrochloride
-METHOXAMINE HYDROCHLORIDE,COc1ccc(OC)c(C(O)C(C)N)c1.Cl,1.2894,33494389,6081.0,methoxamine hydrochloride
-BRD-K31415071,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccc2)O1)NCCCN1CCOCC1,1.192728311,33496085,54657575.0,"2-[(3r,6as,8r,10as)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-[3-(4-morpholinyl)propyl]acetamide"
-ANABASINE HYDROCHLORIDE,Cl.c1cncc(C2CCCCN2)c1,0.931745,33787034,167266.0,3-(piperidin-2-yl)pyridine hydrochloride
-BRD-K50905452,CNC(=S)NCc1ccco1,0.968961173,33826938,2808837.0,1-(furan-2-ylmethyl)-3-methylthiourea
-BRD-K62409031,COc1ccc(C(C)(C)N)cc1OC,0.881849467,33962608,3032233.0,"2-(3,4-dimethoxyphenyl)propan-2-amine"
-BRD-K69690963,N=C(N)SCCN1C(=O)c2ccccc2C1=O,1.21110228,34009627,416363.0,"2-(1,3-dioxoisoindolin-2-yl)ethyl carbamimidothioate"
-BRD-K16705729,COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1,0.951141695,34083109,54647400.0,"2-[(1r,3r,4ar,9as)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-3-yl]-n-[(2-methoxyphenyl)methyl]acetamide"
-ORNIDAZOLE,Cc1ncc([N+](=O)[O-])n1CC(O)CCl,1.06215,34210217,28061.0,ornidazole
-BRD-K17263452,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,0.890265377,34516483,54625197.0,"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]-3-methoxy-n-methylbenzenesulfonamide"
-BRD-K89234646,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)c2c(n1)CCS(=O)(=O)C2,1.128655352,34576212,2726827.0,"methyl 2-[(4-methyl-6,6-dioxo-7,8-dihydro-5h-thiopyrano[4,3-d]pyrimidin-2-yl)carbamoylsulfamoyl]benzoate"
-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,1.082625109,34670830,54622999.0,"n-[[(4r,5s)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylmethanesulfonamide"
-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,,
-BRD-K49072259,COCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(OC)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C,1.128412724,34877455,54626461.0,"n-[[(4s,5r)-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"
-BRD-K40860502,Cn1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c(=O)n(C)c1=O,0.908702537,35048510,7161155.0,"n-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide"
-3-AMINOPROPIONITRILE FUMARATE,N#CCCN.O=C(O)/C=C/C(=O)O,0.936195,35200973,9610.0,cid 9610
-BRD-K87847583,NCCNC1=NS(=O)(=O)c2ccccc21,1.031396079,35318369,135403940.0,sbb011542
-BRD-K31923572,CN(C)c1cc[n+](C(=O)N2CCOCC2)cc1,1.07912021,35466313,4360403.0,[4-(dimethylamino)pyridin-1-ium-1-yl]-morpholin-4-ylmethanone
-BRD-K12294813,NCC[C@H]1CC[C@H](NC(=O)C2CCCCC2)[C@H](CO)O1,0.857488707,35479771,54645123.0,"n-[(2r,3s,6r)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclohexanecarboxamide"
-BRD-K16609427,Cc1ccc2nc(-c3ccncc3)cc(-c3ccccc3)c2c1,0.930713123,35764534,1264779.0,6-methyl-4-phenyl-2-(pyridin-4-yl)quinoline
-INDOPROFEN,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,1.0721,35828817,3718.0,indoprofen
-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)cc1,0.754506256,35862814,54649099.0,"n-[(2r,3s)-4-[(4-fluorophenyl)sulfonyl-[(2r)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-n-methyl-1,3-benzodioxole-5-carboxamide"
-BRD-K67746669,CN(C)Cc1cn(CC[C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3)[C@@H](CO)O2)nn1,0.974256039,35932256,54644725.0,"n-[(2s,3r,6r)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide"
-BRD-K36849234,COc1nc(=NC(=O)NS(=O)(=O)Nc2cccc3cccnc23)nc(OC)[nH]1,0.935641509,36187652,2726795.0,"1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-(quinolin-8-ylsulfamoyl)urea"
-BRD-K64858693,CN1C(=O)COc2cc(N)ccc21,0.984022479,36230638,2764460.0,"7-amino-4-methyl-3,4-dihydro-2h-1,4-benzoxazin-3-one"
-BRD-K88776446,COc1cccc(NC(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccccc4F)CC[C@H]32)c1,0.928616458,36289417,54658954.0,"(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"
-BRD-K46756754,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CCC1,1.013831653,36350660,54629183.0,"n-[[(4s,5r)-2-[(2s)-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"
-FLEROXACIN,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,0.14988,36685547,3357.0,fleroxacin
-BRD-K88763194,O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)N1CCC(Cc2ccccc2)CC1,0.928541754,36722366,54643645.0,"n-[(2s,3r,6r)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-3-yl]-4-fluorobenzenesulfonamide"
-BRD-A69612786,C[C@H]1C=C(CCCO)C/C(=N/P(=O)(Oc2ccccc2)Oc2ccccc2)N1Cc1cccc(OC(F)(F)F)c1,1.057673801,36861284,,
-PRASTERONE ACETATE,CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C4CCC(=O)[C@@]4(C)CCC32)C1,1.109,37002463,6710660.0,prasterone acetate
-BRD-K67361080,CN(C)Cc1nc(=O)c2ccccc2[nH]1,0.879629058,37007919,135471831.0,2-((dimethylamino)methyl)quinazolin-4(3h)-one
-BRD-K70028254,Cc1cncc2cccc(S(=O)(=O)N[C@H]3CN[C@@H](COC(=O)NCCOCCOCCN)C3)c12,1.026843334,37041592,,
-BRD-K21244760,Cc1cccc(NC(=O)C(C)C)c1,0.864595011,37320799,225844.0,2-methyl-n-(3-methylphenyl)propanamide
-BRD-K49415484,O=C(CN1CCOCC1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2F)O[C@@H]1CO,1.036102925,37538710,54639369.0,"n-[(2s,3s,6s)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide"
-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,1.190497507,37587967,171317791.0,"(2s,3r,4s,5s,6r)-2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol"
-CHLORZOXAZONE,O=c1[nH]c2cc(Cl)ccc2o1,0.67243,37688398,2733.0,chlorzoxazone
-BRD-A76211505,CC(C)N1C[C@@H](CO)CC1=O,1.022853192,37797213,42259339.0,(4s)-4-(hydroxymethyl)-1-propan-2-ylpyrrolidin-2-one
-BRD-K88157143,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@@H]1CN(C)C(=O)C1CC1,1.081990212,37818378,54628736.0,"4-[(4r,5s)-5-[[cyclopropanecarbonyl(methyl)amino]methyl]-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-8-yl]-n,n-dimethylbenzamide"
-BRD-K86126485,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)N1CCN(c2ccccc2)CC1,0.863783129,37874586,54659086.0,"2-[(3s,6ar,8s,10ar)-1-(2-fluorobenzoyl)-3-hydroxy-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"
-BRD-K51917001,O=C(C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NC1CCC1,0.961139094,37975030,54645361.0,"n-cyclobutyl-2-[(2s,5r,6r)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]acetamide"
-HEXAMETHONIUM BROMIDE,C[N+](C)(C)CCCCCC[N+](C)(C)C.[Br-].[Br-],0.911315,38020515,5938.0,hexamethonium bromide
-BRD-K21635943,COc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@@H]32)cc1,0.931615134,38369157,54658174.0,"2-[(3s,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-[(3,4-dichlorophenyl)methyl]acetamide"
-BRD-K23451248,Nc1ccc(Sc2ccc3ccccc3c2Cl)c(Cl)c1,0.886335924,38476377,667585.0,3-chloro-4-(1-chloro-naphthalen-2-ylsulfanyl)-phenylamine
-OLANZAPINE,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,0.958075,38598995,135398745.0,olanzapine
-BRD-K17308976,COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1,0.747231262,38743651,23806141.0,"(4r,5r)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-n-(3-methoxypropyl)-5-phenyl-5h-1,3-oxazole-4-carboxamide"
-BRD-K50981296,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3cccc4c3CCCC4)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1,1.038364269,38778502,44537715.0,"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-(5,6,7,8-tetrahydronaphthalen-1-yl)urea"
-BRD-K95193632,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,1.08058446,38828464,54630527.0,"1-[[(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]-1-methyl-3-phenylurea"
-DEFERASIROX ,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,1.15415,38993215,214348.0,deferasirox
-PATULIN,O=C1C=C2C(=CCOC2O)O1,0.12209,39011149,4696.0,patulin
-BRD-K08147331,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](CCCCNC(C)=O)C(=O)N4[C@H]3c3cccc(OCCO)c3)cc2)[C@@]12C(=O)Nc1ccc(I)cc12,1.150809935,39137127,23834872.0,"prop-2-enyl (3r,3'r,4's,6'r,8's,8'as)-6'-[4-[2-[(3s,6r,7s,8as)-3-(4-acetamidobutyl)-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"
-BRD-K34519525,CN(C)CC(=O)N[C@H]1C=C[C@@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO,0.86184053,39208127,54639989.0,"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"
-BRD-K26347783,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,1.451931124,39349525,54626192.0,"3-fluoro-n-[[(4r,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]-n-methylbenzenesulfonamide"
-BRD-K61329149,O=C1c2ccccc2[C@@]2(Cc3ccccc3N(C3CC3)C2=O)[C@H](c2ccc(CO)cc2)N1Cc1ccccc1,0.915962824,39355981,,
-BRD-K01163732,CS(=O)(=O)c1ccc(S(C)(=O)=O)s1,1.130212851,39768049,1281017.0,"2,5-bis(methylsulfonyl)thiophene"
-BRD-K03961736,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)cc1,1.105240198,39780598,54659938.0,"2-[(3r,6ar,8s,10ar)-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-[(3s)-1-benzylpyrrolidin-3-yl]acetamide"
-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)cc1,0.925077334,39806501,54657855.0,"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-[(3r)-1-benzylpyrrolidin-3-yl]acetamide"
-PARTHENOLIDE,C=C1C(=O)O[C@@H]2C3O[C@]3(C)CC/C=C(\C)CC[C@@H]12,0.873455,39960480,6708471.0,"(1s,4r,11s)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one"
-BRD-K66061516,CN(C)CCCNC(=O)C[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1,1.111620009,40086554,54643688.0,"2-[(2r,5s,6s)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]-n-[3-(dimethylamino)propyl]acetamide"
-BRD-K00962935,CC(C)c1cc(=O)n2nc(N)nc2[nH]1,0.927445533,40095964,591751.0,"2-amino-5-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-7(3h)-one"
-BRD-K47221575,Cn1nc2c(c1N)CCC2,0.923205527,40104148,16227065.0,"2-methyl-2h,4h,5h,6h-cyclopenta[c]pyrazol-3-amine"
-BRD-K99451877,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCCO)ccc31)[C@H](C(=O)N1CCc3cc(OC)c(OC)cc3C1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO,1.025045318,40182614,6731781.0,"2-methoxyethyl (3r,4s,6r,7r,8s,8as)-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"
-PURPUROGALLIN,O=c1c(O)cccc2cc(O)c(O)c(O)c12,1.0083,40282268,5281571.0,cid 5281571
-BRD-K01234866,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cccc(F)c1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.411889088,40851613,54626189.0,"3-fluoro-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]-n-methylbenzenesulfonamide"
-BRD-K31493979,CN(C)CC(=O)N[C@H]1CC[C@H](CCn2cc(CN(C)C)nn2)O[C@@H]1CO,0.96359205,41017767,54644205.0,"2-(dimethylamino)-n-[(2s,3s,6r)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]acetamide"
-BRD-K75226682,CC(=O)N1CCc2c(sc(N)c2C(N)=O)C1,1.160733194,41055335,25219685.0,"6-acetyl-2-amino-4,5,6,7-tetrahydrothieno(2,3-c)pyridine-3-carboxamide"
-BRD-K14292250,CC(C)(C)OC(=O)CC[C@]1(C(=O)NCc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1,0.895738311,41242841,23806704.0,"tert-butyl 3-[(4s,5s)-4-(benzylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5h-1,3-oxazol-4-yl]propanoate"
-BRD-K77650074,CCNC(=O)C[C@@H]1C=C[C@H](NC(=O)C2CC2)[C@@H](CO)O1,0.970019731,41300471,54641491.0,"n-[(2s,3s,6r)-6-[2-(ethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-3-yl]cyclopropanecarboxamide"
-BRD-K99065924,CC(C)(N)c1ccc(F)cc1,1.192881798,41388485,13025665.0,1-(4-fluorophenyl)-1-methylethylamine
-CEPHALOSPORIN C Zn,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCCC(N)C(=O)[O-])C2SC1.[Zn+2],0.901305,41694269,124079499.0,zinc;(7r)-3-(acetyloxymethyl)-7-[(5-amino-5-carboxylatopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
-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,1.041775,41901600,78000.0,oseltamivir phosphate
-BRD-K76938345,C=C1CC(=O)C2=C(C)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12,1.014658348,41933763,,
-BRD-K94480226,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Oc2ccccc2)cc1,0.826993425,41969502,54658937.0,"2-[(3r,6ar,8s,10ar)-3-hydroxy-1-(pyrazine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-[(4-phenoxyphenyl)methyl]acetamide"
-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,0.919995,42168763,6708675.0,alpha-dihydrogedunol
-BRD-K47939769,CC(=C/C(=O)O)/C=C/c1ccccc1,0.900461999,42179287,774938.0,"3-methyl-5-phenyl-2,4-pentadienoic acid"
-METHACHOLINE CHLORIDE,CC(=O)OC(C)C[N+](C)(C)C.[Cl-],1.2104,42357486,6114.0,methacholine chloride
-BRD-K43177620,COc1nc(C#N)nc(N2CCCCC2)n1,0.945073479,42618148,729323.0,"4-methoxy-6-piperidin-1-yl-[1,3,5]triazine-2-carbonitrile"
-BRD-K50241732,O=C(C[C@H]1CC[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCCN1CCCCC1,1.042701453,42812196,54641574.0,"n-[(2s,3r,6r)-2-(hydroxymethyl)-6-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]oxan-3-yl]pyridine-3-carboxamide"
-BRD-K33116223,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,0.95530086,43085192,44491953.0,"1-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea"
-BRD-K19249965,O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCn2cc(C3CCCC3)nn2)O[C@@H]1CO,0.990210229,43307273,60192080.0,"n-[(2s,3r,6r)-6-[2-(4-cyclopentyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-morpholin-4-ylacetamide"
-BRD-K53394379,COCC(=O)N(C)C[C@@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C,0.673329745,43401862,54620160.0,"n-[[(4s,5r)-8-(3-cyclopentylprop-1-ynyl)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-n-methylacetamide"
-"DIHYDROJASMONIC ACID, METHYL ESTER",CCCCCC1C(=O)CCC1CC(=O)OC,1.27685,43407199,102861.0,methyl dihydrojasmonate
-BRD-K81727894,COC(=O)NCCOc1nc(N(C)C)nc(N(C)C)n1,0.914943714,43529979,2185926.0,"methyl 2-{[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy}ethylcarbamate"
-BRD-K87545619,COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.088904511,43667151,54621514.0,"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-methyloxane-4-carboxamide"
-BRD-K00218474,Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@H]2CO)cc1,0.771506874,43792696,54643512.0,"n-[(2r,3r,6s)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide"
-BRD-K87835851,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@@H]1CN(C)CC1CCOCC1,1.063568728,43989584,54630029.0,"(2r)-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"
-MYCOPHENOLIC ACID,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,0.912275,44649404,4272.0,(z)-mycophenolic acid
-BRD-A68928265,CCOC(=O)C[C@@H](N)c1ccccc1Cl,0.928648868,44786130,679230.0,ethyl (3r)-3-amino-3-(2-chlorophenyl)propanoate
-BRD-K41750061,NCC[C@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1,1.122164741,44861848,54641599.0,"1-[(2r,3r,6r)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-cyclohexylurea"
-BRD-A71509333,O=C(O)[C@H]1NC(=O)[C@@H]1Cc1ccccc1,1.082860602,44881794,670462.0,"(2s,3r)-3-benzyl-4-oxoazetidine-2-carboxylic acid"
-BRD-K02062821,COc1ccc(C(=O)Nc2cccc(CN3C(=O)[C@]4(O[C@H](CC(=O)N(CCO)Cc5ccccc5)[C@@H]([Si](C)(C)c5ccc(OC)cc5)[C@@H]4C)c4ccccc43)c2)cc1,1.126655662,45071088,23748742.0,"n-[3-[[(3r,3'r,4's,5'r)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide"
-BRD-K24962103,O=C(C[C@H]1C=C[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)NCc1ccncn1,0.967775425,45147364,60191746.0,"n-[(2r,3r,6s)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2h-pyran-3-yl]pyridine-3-carboxamide"
-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)cn1,1.074952551,45213946,54630703.0,"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"
-BRD-K97159259,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4=CCCCC4)ccc31)[C@H](c1ccc(OCCO)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCc2cc(OC)c(OC)cc2C1,0.988514271,45335362,6730091.0,"2-methoxyethyl (3s,4r,6s,7s,8r,8ar)-5'-[2-(cyclohexen-1-yl)ethynyl]-8-(6,7-dimethoxy-3,4-dihydro-1h-isoquinoline-2-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate"
-BRD-K99455613,O=C(C[C@@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccncc1,1.051824127,45401471,54640452.0,"2-[(2s,3r,6r)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2h-pyran-6-yl]-n-(2-pyridin-4-ylethyl)acetamide"
-MEVALONIC ACID LACTONE,CC1(O)CCOC(=O)C1,1.1758,45607535,10428.0,"mevalonolactone, (+/-)-"
-LAMOTRIGINE,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,1.049735,45826839,3878.0,lamotrigine
-BRD-K14896981,Cn1cnc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)c1,0.960239729,45845010,54641286.0,"n-[(2s,3s,6s)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]-1-methyl-4-imidazolesulfonamide"
-BRD-K33805195,C[C@@H](NC(=O)C[C@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,1.035759094,46098571,54639699.0,"2-[(2r,5s,6s)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-n-[(1r)-1-phenylethyl]acetamide"
-BRD-K78850094,Cc1ccc(CNc2ccc3c(c2)ncn3C2CCCCC2)cc1,0.804151292,46197871,6624892.0,1-cyclohexyl-n-(4-methylbenzyl)-1h-benzimidazol-5-amine
-BRD-K23664119,CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H]1C,1.022241878,46235788,54636610.0,"(4r,7s,8s)-8-methoxy-4,7,10-trimethyl-11-oxo-n-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide"
-BRD-K73545881,O=C(O)CCc1nc2ccccc2[nH]c1=O,0.87532067,46390418,151480.0,3-hydroxy-2-quinoxalinepropionic acid
-BRD-K73559950,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)C(C)(C)C,0.757147978,46405692,44201797.0,"[(2s)-2-[[(2s)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2s)-2-[(4-fluorophenyl)methyl]pent-4-enoate"
-BRD-K51707293,CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2,0.994917726,46603599,54619763.0,"n-[[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n,1-dimethyl-4-imidazolesulfonamide"
-BRD-K83814973,COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)CN3CCOCC3)O[C@@H]2CO)cc1,1.056956967,46864227,54642176.0,"n-[2-[(2r,5s,6s)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide"
-BUFEXAMAC,CCCCOc1ccc(CC(=O)NO)cc1,1.0921,46927055,2466.0,bufexamac
-BRD-K24383920,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1,1.037098187,47008897,54660614.0,"2-[(3r,6ar,8s,10ar)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-[(4-phenylphenyl)methyl]acetamide"
-BRD-K10255605,O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)N1CCC(Cc2ccccc2)CC1,1.132493465,47030645,54642233.0,"n-[(2s,3r,6r)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide"
-BRD-K94688383,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCn3cc([C@H](O)c4ccccc4)nn3)O[C@]3(C(=O)N(Cc4ccc(N5C(=O)c6cccc7cccc5c67)cc4)c4ccccc43)[C@H]2C)cc1,1.138121724,47061717,23748636.0,"(3r,3'r,4's,5'r)-5'-[2-[4-[(r)-hydroxy(phenyl)methyl]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"
-BRD-A84840115,C/C(=C\CC[C@@H](C)[C@H]1C[C@@H](O)[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@@H](CO[C@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35C[C@@H](O)[C@]12C)C(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O,1.017193786,47080595,,
-BRD-K40851408,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2F)O1)NCc1ccccc1Cl,1.095840166,47180329,54660265.0,"2-[(3s,6as,8s,10as)-1-(2-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-chlorophenyl)methyl]acetamide"
-QUINOXYFEN,Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1,1.10505,47282821,3391107.0,quinoxyfen
-BRD-A23246207,COc1ccc([C@@H](N)c2ccncc2)cc1,1.072052826,47288398,7272505.0,(r)-(4-methoxyphenyl)-pyridin-4-ylmethanamine
-CARVEDILOL PHOSPHATE,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.O=P(O)(O)O,1.283765,47323652,9827459.0,carvedilol phosphate anhydrous
-BRD-K64284252,CN(C)c1nc(SCC(N)=O)nc(N(C)C)n1,0.915699764,47378578,845250.0,"2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetamide"
-GLICLAZIDE,Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1,0.96925,47408462,3475.0,gliclazide
-BRD-A64290322,CC=CC[C@H](C)[C@H](O)[C@@H]1C(=O)N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C,0.79199151,47475277,,
-BRD-K49687109,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CC2)O1)NCc1ccncc1,1.183128093,47479524,54660537.0,"2-[(3r,6ar,8s,10ar)-1-(cyclopropanecarbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-(pyridin-4-ylmethyl)acetamide"
-OXICONAZOLE NITRATE,Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O,0.922305,47596851,47316.0,"1-(2,4-dichlorophenyl)-n-[(2,4-dichlorophenyl)methoxy]-2-imidazol-1-ylethanimine;nitric acid"
-BRD-K23046050,CC(C)(C)OC(=O)NC(=NCCn1cc(-c2cccc(/C=C/C(=O)NO)c2)nn1)NC(=O)OC(C)(C)C,1.114567953,47628468,,
-BRD-K77291730,COCCNC(=O)C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](CO)O1,1.024597875,47634650,54641647.0,"2-[(2s,5r,6s)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]-n-(2-methoxyethyl)acetamide"
-GALANTAMINE,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,1.0325,47892569,9651.0,galantamine
-DEXLANSOPRAZOLE,Cc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2[nH]1,1.0619,48091418,9578005.0,dexlansoprazole
-SILIBININ,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,1.01235,48180996,31553.0,silybin
-BRD-K79615119,CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)Nc3ccc4c(c3)OCO4)O2)CC1,0.951490519,48182225,54657643.0,"(3s,6ar,8s,10ar)-n-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide"
-BRD-K75750101,O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCCN1CCCCC1,1.104441186,48331007,54645813.0,"n-[(1r,3r,4ar,9as)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide"
-ACETRIAZOIC ACID,CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,1.054,48407693,6806.0,acetrizoic acid
-BRD-K36644177,CC(C)NC(=O)N[C@H]1C=C[C@@H](CC(=O)NCCCN(C)C)O[C@@H]1CO,1.080554008,48457096,54641014.0,"n-[3-(dimethylamino)propyl]-2-[(2s,3s,6r)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2h-pyran-6-yl]acetamide"
-HELENINE,C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12,1.09275,48468758,72724.0,alantolactone
-BRD-K61057209,CS(=O)(=O)c1nnnn1-c1ccc2c(c1)OCO2,1.075571839,48772441,4103129.0,"1-(1,3-benzodioxol-5-yl)-5-methylsulfonyltetrazole"
-ISOCONAZOLE NITRATE,Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1.O=[N+]([O-])O,0.92411,48778541,159968.0,isoconazole nitrate
-DOBUTAMINE HYDROCHLORIDE,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.Cl,0.963635,48784870,65324.0,dobutamine hydrochloride
-BRD-K36074653,O=C(N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CCOCC1,1.025836511,48809315,54639864.0,"n-[(2s,3s,6r)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide"
-BRD-K55009937,COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCCCN4CCOCC4)CC[C@@H]32)c1,0.792350556,48810449,54657881.0,"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]-n-[3-(4-morpholinyl)propyl]acetamide"
-ASCORBIC ACID,O=C1O[C@H](C(O)CO)C(O)=C1O,0.985495,48847009,54676536.0,vitamin c-6-13c
-2-HYDROXYXANTHONE,O=c1c2ccccc2oc2ccc(O)cc12,1.0959,49055686,74708.0,2-hydroxyxanthone
-BRD-A60591946,CC(CN)(Cc1ccccc1Cl)C(=O)O,1.014458743,49080330,24265121.0,3-amino-2-[(2-chlorophenyl)methyl]-2-methylpropanoicacid
-BRD-K62040256,CC1(C)OCC(CO)([N+](=O)[O-])CO1,0.969298782,49089884,300859.0,"(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methanol"
-BRD-K63842324,Cn1nccc1NC(=O)COCC(=O)O,0.94928661,49143362,2812988.0,2-{2-[(1-methyl-1h-pyrazol-5-yl)amino]-2-oxoethoxy}acetic acid
-FENOPROFEN,CC(C(=O)O)c1cccc(Oc2ccccc2)c1,1.01861,49469043,3342.0,fenoprofen
-BRD-K09650428,CC(C)c1ccc(/C=C2\CSc3ccccc3C2=O)cc1,1.005892889,49646226,2728582.0,3-[(4-propan-2-ylphenyl)methylidene]thiochromen-4-one
-BRD-K04433240,O=C(C[C@@H]1C=C[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)NCCCN1CCOCC1,1.034584459,49726263,54644885.0,"n-[(2s,3r,6r)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2h-pyran-3-yl]cyclopropanecarboxamide"
-BRD-K89099274,COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1,1.01933113,49781061,54659885.0,"(3s,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"
-BRD-K68688413,COc1cccc(NC(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccccc4F)CC[C@H]32)c1,0.976420328,49798020,54658957.0,"(3r,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"
-DIHYDROTANSHINONE I,Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)C(C)CO1,0.92432,49841734,5316743.0,dihydrotanshinone
-BRD-K06210436,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN2CCOCC2)Oc2cc(C#Cc3cccc(F)c3)ccc2S1(=O)=O,0.662356223,50159836,54621342.0,"n-[[(4r,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]-n-methyl-2-morpholin-4-ylacetamide"
-BRD-K11794153,O=C(CN1CCOCC1)N[C@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO,1.034737936,50180070,54645391.0,"n-[2-[(2r,5s,6s)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]ethyl]cyclohexanecarboxamide"
-BRD-K18626002,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)Nc1ccccc12,0.943331139,50187960,23975570.0,"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]-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"
-BRD-K98027560,CCc1nc2ccccc2nc1CC,0.953379524,50494992,2804829.0,"2,3-diethylquinoxaline"
-BRD-K30400965,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2,1.202557795,50674169,44506020.0,"3-(1,3-benzodioxol-5-yl)-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-methylurea"
-HEPTAMINOL HYDROCHLORIDE,CC(N)CCCC(C)(C)O.Cl,0.885865,50692549,10969.0,heptaminol hydrochloride
-BRD-K65112293,COc1cccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NCCCN4CCOCC4)CC[C@@H]32)c1,1.023979338,50704305,54659001.0,"(3r,6as,8r,10as)-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"
-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)Cc1ccccn1,0.940900622,51076866,54620507.0,"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"
-TIAPRIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC.Cl,1.0143,51088015,39855.0,n-(2-(diethylamino)ethyl)-2-methoxy-5-(methylsulphonyl)benzamide monohydrochloride
-BRD-A05874290,N[C@H](C(=O)O)[C@@H](OCc1ccccc1)C(=O)O,0.967684698,51092252,102008942.0,"(2s,3r)-2-amino-3-(benzyloxy)succinic acid"
-BRD-A22992002,CN(C=O)CP(=O)(O)CN1CCCCC1,1.102433122,51179949,749311.0,{[formyl(methyl)amino]methyl}(piperidin-1-ylmethyl)phosphinic acid
-ESCITALOPRAM OXALATE,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O,0.928965,51349759,146571.0,escitalopram oxalate
-BRD-K29646111,CN(C)c1ccsc1C(=O)NN,0.870577109,51402546,2807588.0,3-(dimethylamino)thiophene-2-carbohydrazide
-BRD-K70156753,COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCNC(=O)CN3CCOCC3)O[C@@H]2CO)cc1,1.00590545,51411873,54641806.0,"n-[2-[(2s,5r,6s)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide"
-BRD-K52412819,C[C@@H]1CNC(=O)CO1,1.180244129,51498426,54310878.0,(6r)-6-methylmorpholin-3-one
-ALRESTATIN,O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O,1.04292,51753132,2120.0,alrestatin
-BRD-K52097339,NC(=O)c1ccccc1NC(=O)CCC(=O)O,1.218903234,51809892,264307.0,4-((2-carbamoylphenyl)amino)-4-oxobutanoic acid
-BRD-K19545472,CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccc(-c3ccccn3)cc1)[C@@H](C)CO2,1.087167124,51966855,54636782.0,"n-[(4s,7s,8s)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide"
-BRD-K54633638,COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@H]1CO,0.975412461,52097478,54644986.0,"n-[2-[(2s,5s,6r)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]cyclopropanecarboxamide"
-BRD-K34927175,O=C(C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,1.129141504,52265100,16187175.0,"[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-[(2s,4s)-4-(1-benzothiophen-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2h-pyran-6-yl]methanone"
-BRD-K57059123,Cc1[nH]c2ccccc2c1CCN,1.054390227,52294095,75949.0,2-methyl-1h-indole-3-ethylamine
-BRD-K73115003,c1ccc(Nc2nc3c(ccc4ccccc43)s2)cc1,1.182532799,52303026,678871.0,"n-phenylbenzo[e][1,3]benzothiazol-2-amine"
-BRD-K25500749,NNC(=O)Cn1nnc(N2CCCC2)n1,1.043125033,52310363,2730063.0,2-[5-(1-pyrrolidinyl)-2h-tetrazol-2-yl]acetohydrazide
-ISOGINKGETIN,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1,1.012975,52458925,5318569.0,isoginkgetin
-BRD-K02853637,O=C(O)CNC(=O)c1[nH]nc2ccccc12,1.175877608,52568287,42281860.0,2-(1h-indazole-3-carboxamido)acetic acid
-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,1.105673349,52697790,54620514.0,"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"
-BRD-A67687344,Cc1nc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cn1C,1.007973358,52732646,40482531.0,"n-[(3s)-1,1-dioxothiolan-3-yl]-1,2-dimethylimidazole-4-sulfonamide"
-BRD-K23876588,CC(C)NC(=O)N[C@@H]1CC[C@@H](CCN)O[C@H]1CO,0.940985842,52844427,54638929.0,"1-[(2r,3r,6s)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea"
-BRD-K64649040,CO[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1,0.804930968,53265363,54649328.0,"3-chloro-n-[(2s,3r)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-n-[(2r)-1-hydroxypropan-2-yl]benzenesulfonamide"
-LACTOBIONIC ACID,O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,0.98637,53313107,7314.0,lactobionic acid
-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,,
-DYCLONINE HYDROCHLORIDE,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1.Cl,0.927505,53585599,68304.0,dyclonine hydrochloride
-RILUZOLE,Nc1nc2ccc(OC(F)(F)F)cc2s1,0.907935,53661597,5070.0,riluzole
-BRD-K57036294,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)C1,1.043544915,53680282,54659918.0,"2-[(3r,6as,8s,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"
-BRD-K37920059,CO[C@H](CN(C)C(=O)c1ccc2c(c1)OCO2)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(F)cc1,0.854175084,53726247,54649097.0,"n-[(2s,3s)-4-[(4-fluorophenyl)sulfonyl-[(2r)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-n-methyl-1,3-benzodioxole-5-carboxamide"
-BRD-K72813555,Cn1nccc1NC(=O)/C=C/C(=O)O,1.100337019,53915466,2808810.0,4-[(2-methylpyrazol-3-yl)amino]-4-oxobut-2-enoic acid
-BRD-K96424892,CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1,1.013335476,53994218,12598150.0,"[(2s,3r)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoate"
-INDOLE-3-CARBINOL,OCc1c[nH]c2ccccc12,0.92298,54034316,3712.0,indole-3-carbinol
-BRD-K85739307,CO[C@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1,0.997367616,54161954,54649147.0,"n-[(2s,3s)-4-[(4-chlorophenyl)sulfonyl-[(2r)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-2-fluoro-n-methylbenzamide"
-BRD-K17223897,C(=N/c1ccc2ccccc2c1)\Nc1ccc2ccccc2c1,0.270801163,54171611,432664.0,"n,n'-dinaphthalen-2-ylmethanimidamide"
-OXIBENDAZOLE,CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1,1.21735,54380308,4622.0,oxibendazole
-BRD-K71433034,Cc1cc(C(=O)N2CCNC(=O)C2(C)C)no1,0.932604506,54628944,16863921.0,"3,3-dimethyl-4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-2-one"
-BRD-K37825178,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2,1.037847437,54726114,54622513.0,"n-[[(4s,5s)-2-[(2r)-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-1,3-benzodioxole-5-carboxamide"
-BRD-A01606679,CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](N)[C@@H]1O,0.990421605,54848611,7059451.0,"(2s,3s,4s,5r)-4-amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol"
-BRD-K00758124,COc1ccc(C#Cc2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)O3)cc1,0.876977549,54901881,54624277.0,"2-(dimethylamino)-n-[[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylacetamide"
-BRD-K34516709,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1,0.988844364,54903176,54630702.0,"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]-n,1-dimethylimidazole-4-sulfonamide"
-BRD-K31276066,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)COC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,0.905391071,54908507,54629818.0,"n-[[(4r,5r)-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"
-BRD-K04609311,CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,0.860576432,54929576,54620089.0,"n-[[(4r,5r)-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"
-CINOXACIN,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,0.167175,54985976,2762.0,cinoxacin
-BRD-K87383093,CCOC(=O)c1sc(=NN)[nH]c1C,1.001749259,55144863,748178.0,"ethyl 2-hydrazino-4-methyl-1,3-thiazole-5-carboxylate"
-BRD-K92897613,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@@H](C)COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C,0.628549708,55301586,,
-BRD-K62372508,O=C1OCCN/C1=C/C(=O)c1ccccc1,1.028429438,55475919,2729064.0,3-phenacylidenemorpholin-2-one
-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,0.887365595,55501366,54635731.0,"(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"
-BRD-K21864149,C[C@@H](NC(=O)C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)c1ccccc1,1.064316599,55524720,54640518.0,"2-[(2r,3r,6r)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2h-pyran-6-yl]-n-[(1r)-1-phenylethyl]acetamide"
-BRD-K30261843,C[C@H]1[C@@H](OC(=O)/C=C/c2ccc(O)cc2)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,0.979242476,55775257,162897527.0,"(1s,4as,6s,7r,7as)-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid"
-BRD-K63731530,O=C(O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,1.11454233,55838234,54036359.0,"(2z)-3-(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid"
-MEFEXAMIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)COc1ccc(OC)cc1.Cl,0.94225,55859006,3083802.0,mefexamide hydrochloride
-VIDARABINE,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,1.0973,56161921,21704.0,vidarabine
-FLUVASTATIN SODIUM,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+],1.0478,56226140,57369929.0,"sodium;(3r,5s)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate"
-TIOGUANINE,Nc1nc(S)c2nc[nH]c2n1,0.910395,56270100,2723601.0,thioguanine
-BRD-K77570525,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NCCc1ccncc1,0.986861674,56296047,54658497.0,"(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"
-BRD-K27689098,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cnccn2)Oc2cc(Br)ccc2S1(=O)=O,1.123530955,56299068,54622246.0,"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"
-BRD-K66041631,CC[C@@H](O)CNNC(=O)OC(C)(C)C,1.217322559,56403858,,
-BRD-K20602842,COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N(CCO)Cc3ccccc3)O[C@@]3(C(=O)N(Cc4cccc(N5CCCCC5=O)c4)c4ccccc43)[C@@H]2C)cc1,1.140857547,56435706,23728289.0,"n-benzyl-n-(2-hydroxyethyl)-2-[(2's,3s,3'r,4's)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide"
-BRD-K87470727,CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@@H]21,0.986685455,56442112,60183791.0,"n-[(2r,4as,12ar)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopentanecarboxamide"
-BRD-K08439045,O=C(O)CSC(=S)N1CCOCC1,0.962833853,56542362,237170.0,2-(morpholine-4-carbothioylsulfanyl)acetic acid
-BRD-K38748465,CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)C1CCOCC1)[C@@H](C)CO2,0.889857555,56752704,54636206.0,"1-[(4s,7r,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-14-yl]-3-propylurea"
-LUPEOL ACETATE,C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CCC4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)C5CC[C@]43C)C12,0.908565,56879967,73440799.0,"[(1r,3ar,5ar,5br,9s,11ar,13as)-3a,5a,5b,8,8,11a-hexamethyl-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-yl] acetate"
-VERATRIC ACID,COc1ccc(C(=O)O)cc1OC,1.031835,57098901,7121.0,veratric acid
-BRD-K33954338,CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C,1.056328312,57171482,54634582.0,"n-[(4r,7s,8s)-5-[2-(dimethylamino)acetyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide"
-BRD-K28385010,O=C(O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1,1.051055997,57274031,54658875.0,"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"
-BRD-K72383721,COc1ccccc1CN1C(=O)c2ccccc2[C@@]2(Cc3ccccc3N(C3CC3)C2=O)[C@@H]1c1ccc(CO)cc1,0.915068119,57317669,24058230.0,"(3s,4s)-1'-cyclopropyl-3-[4-(hydroxymethyl)phenyl]-2-[(2-methoxyphenyl)methyl]spiro[3h-isoquinoline-4,3'-4h-quinoline]-1,2'-dione"
-CEFOTETAN,CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,0.315245,57414871,50614.0,"(7s)-7-[[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietane-2-carbonyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid"
-BRD-K18841673,O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1,0.857981788,57545983,54643055.0,"n-[(3,4-dichlorophenyl)methyl]-2-[(2s,3s,6r)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-6-yl]acetamide"
-BRD-K93017108,Cc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N4CCN(C)CC4)CC[C@@H]32)c1,0.868856181,57724858,54659365.0,"2-[(3s,6as,8s,10as)-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]-1-(4-methylpiperazin-1-yl)ethanone"
-NALTREXONE HYDROCHLORIDE,Cl.O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5,0.962985,57869879,52946029.0,"(4r,4as,7ar)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride"
-PHYSOSTIGMINE SALICYLATE,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)c1ccccc1O,0.8897,58147535,5992.0,"[(3ar,8bs)-3,4,8b-trimethyl-2,3,3a,4-tetrahydro-1h-pyrrolo[2,3-b]indole-3,4-diium-7-yl] n-methylcarbamate;2-oxidobenzoate"
-BRD-A16113914,C[N+](C)(C)[C@H]1[C@@H](O)O[C@@H]2[C@@H](O)CO[C@@H]21,1.109793637,58163443,6979184.0,"[(3s,3ar,5s,6r,6ar)-3,5-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-trimethylazanium"
-BRD-A46106571,C=CCNC(=O)[C@H]1CCCN(S(C)(=O)=O)C1,0.922576957,58211929,7092140.0,(3s)-1-methylsulfonyl-n-prop-2-enylpiperidine-3-carboxamide
-BRD-A52564965,CCO[C@H]1CC(C)(C)NC(=S)N1,1.03153197,58302787,685373.0,"(6s)-6-ethoxy-4,4-dimethyl-1,3-diazinane-2-thione"
-RITODRINE HYDROCHLORIDE,CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1.Cl,1.01794,58567021,657393.0,hydron;4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol;chloride
-BRD-K85172459,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccc(F)c3)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1,0.97112032,58630617,54628163.0,"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"
-BRD-K09736664,CC(=O)N1CSC[C@H]1C(=O)O,0.964277121,58663092,197107.0,(r)-3-acetylthiazolidine-4-carboxylic acid
-PIPERONYL BUTOXIDE,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,1.03345,58679613,5794.0,piperonyl butoxide
-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)c1,0.976404784,58746170,54647542.0,"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"
-PINACIDIL,CC(N/C(=N/C#N)Nc1ccncc1)C(C)(C)C,1.04985,58935546,4826.0,pinacidil
-BRD-K93198494,COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)CC2CCOCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1,0.963964188,59043077,54626885.0,"(2r)-2-[(4s,5r)-8-(4-methoxyphenyl)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol"
-BRD-K64421712,C=CCOc1nc(NCC)nc(N(C)C)n1,0.903914449,59244443,2055870.0,"n4-ethyl-n2,n2-dimethyl-6-(prop-2-en-1-yloxy)-1,3,5-triazine-2,4-diamine"
-BRD-K31788208,C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1,0.994052197,59326232,44486354.0,"1-[[(8s,9s)-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea"
-GLUCONOLACTONE,O=C1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,1.1615,59376861,1549082.0,"l-glucono-1,5-lactone"
-BRD-K62665491,CN(C)CCCNC(=O)C[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1,0.986974821,59418247,54643686.0,"2-[(2s,5s,6s)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]-n-[3-(dimethylamino)propyl]acetamide"
-FTAXILIDE,Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O,1.03865,59450164,71895.0,ftaxilide
-BRD-K10406985,O=C1c2ccccc2[C@](Cc2ccccc2I)(C(=O)NCc2ccccc2)[C@H](c2ccc(CO)cc2)N1Cc1ccccc1C(F)(F)F,0.935983627,59695777,23835412.0,"(3s,4s)-n-benzyl-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3h-isoquinoline-4-carboxamide"
-FOSINOPRIL SODIUM,CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)[O-])C(C)C.[Na+],1.123295,59729353,23667962.0,fosinopril sodium (monopril)
-BRD-K54410116,CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)nc(-c3cccc(-c4cccnc4)c3)c2[C@H]1CCO,0.829205512,59782550,54649374.0,"(3r)-2-[(r)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-n-[(3r)-1-(phenylmethyl)-3-pyrrolidinyl]-4-[3-(3-pyridinyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide"
-BRD-K80305187,O=C(C[C@@H]1C=C[C@@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1)NCCN1CCCC1,1.071580068,59939389,54641564.0,"3-fluoro-n-[(2s,3r,6r)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-3,6-dihydro-2h-pyran-3-yl]benzamide"
-MENTHONE,CC(C)[C@@H]1CC[C@@H](C)CC1=O,1.00954,59957172,26447.0,menthone
-XANTHOPTERIN,Nc1nc2ncc(=O)[nH]c2c(=O)[nH]1,1.00519,60006572,135403800.0,xanthopterin
-BRD-K14728368,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](CCCCN(C)C)C(=O)N4[C@H]3c3cccc(OCCO)c3)cc2)[C@@]12C(=O)Nc1ccc(I)cc12,1.263241295,60084369,23834875.0,"prop-2-enyl (3r,3'r,4's,6'r,8's,8'as)-6'-[4-[2-[(3s,6r,7s,8as)-3-[4-(dimethylamino)butyl]-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"
-BRD-K30746965,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)cc1,0.875431709,60132869,54659819.0,"2-[(3s,6ar,8r,10ar)-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"
-FENBUFEN,O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,0.91004,60423471,3335.0,fenbufen
-PINDOLOL,CC(C)NCC(O)COc1cccc2[nH]ccc12,1.05545,60546287,4828.0,pindolol
-BRD-K75649340,Nc1nc(=S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,0.94429548,60549820,2724387.0,6-thioguanosine
-BRD-A69607617,O=C(O)[C@H]1C[C@H]2CCCCN2C1,0.935719058,60569587,98202646.0,"(2s,8ar)-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxylic acid"
-BRD-K94831826,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,1.04921082,60599104,54636537.0,"2,2,2-trifluoro-n-[(4r,7s,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"
-CHLOROXYLENOL,Cc1cc(O)cc(C)c1Cl,0.15603,60630685,2723.0,chloroxylenol
-NIALAMIDE,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,1.07275,60648961,4472.0,nialamide
-RACTOPAMINE HYDROCHLORIDE,CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1.Cl,1.05233,60807654,14010333.0,ractopamine hydrochloride
-SERATRODAST,CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O,1.15995,60963567,2449.0,seratrodast
-BRD-K00611422,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C4=CCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)cc1,1.111908451,61001682,54624478.0,"n-[[(4r,5r)-8-(cyclopenten-1-yl)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-n-methylbenzenesulfonamide"
-BRD-K81039332,Nc1nnc(CC(=O)N2CCCCC2)o1,0.948809065,61066326,6623883.0,"2-(5-amino-1,3,4-oxadiazol-2-yl)-1-piperidin-1-ylethanone"
-BRD-K48030533,COc1ccc(CNCC(=O)O)cc1,1.03905474,61207798,302090.0,n-(4-methoxybenzyl)glycine
-BRD-K31465431,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1ccccc1,0.865339886,61237468,,
-BRD-K34990231,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)N1CCOCC1,1.012005373,61283615,54660234.0,"2-[(3r,6as,8r,10as)-1-(3-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-morpholin-4-ylethanone"
-BRD-K69563420,Cc1c(N2CCCC2)cc2c(c1-n1cccc1)C(C)(C)CC2(C)C,0.98957761,61323908,334153.0,"1-(1,1,3,3,5-pentamethyl-6-pyrrolidin-1-yl-2h-inden-4-yl)pyrrole"
-BRD-K87602457,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2,1.054085739,61349717,54619803.0,"n-[[(4s,5r)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n-methyl-1,3-benzodioxole-5-carboxamide"
-BRD-K69209213,COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N3CCC[C@H]3CO)O[C@@]3(C(=O)N(Cc4cccc(N5CCCCC5=O)c4)c4ccccc43)[C@@H]2C)cc1,1.1094756,61394954,23806813.0,"(3s,3's,4'r,5's)-5'-[2-[(2s)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one"
-BRD-K81011198,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)C(=O)CN(C)C,0.803284803,61518274,46903394.0,"2-(dimethylamino)-n-[[(4r,5s)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylacetamide"
-DICLORALUREA,O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl,0.92692,61560140,8313.0,dicloralurea
-BRD-K35470597,Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@H](CC(=O)NCCCN(C)C)O[C@@H]1CO,1.034971854,61625751,54638425.0,"n-[3-(dimethylamino)propyl]-2-[(2s,3r,6s)-3-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-6-yl]acetamide"
-BRD-K78263943,COc1ccc(C(=O)NC(CO)(CO)CO)cc1OC,1.039269502,61626361,720769.0,"n-(2-hydroxy-1,1-bis(hydroxymethyl)ethyl)-3,4-dimethoxybenzamide"
-ANTIAROL,COc1cc(O)cc(OC)c1OC,1.054015,61908519,69505.0,"3,4,5-trimethoxyphenol"
-CHOLECALCIFEROL,C=C1CC[C@H](O)C/C1=C/C=C1\CCCC2(C)C1CCC2C(C)CCCC(C)C,1.34005,62139221,6708595.0,"(1s)-3-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol"
-CYCLOSERINE (L),N[C@H]1CONC1=O,0.932675,62303598,449215.0,levcycloserine
-BRD-K41743657,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1,0.814194737,62331244,54618142.0,"n-[[(4s,5s)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-pyridin-4-ylacetamide"
-BRD-K97468443,O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccn1,1.115324768,62451039,54646255.0,"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"
-BENZYL BENZOATE,O=C(OCc1ccccc1)c1ccccc1,0.928095,62455020,2345.0,benzyl benzoate
-BRD-K81572902,O=C(N[C@@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1ccc2c(c1)OCO2,1.186383968,62471045,54642423.0,"n-[(2s,3r,6r)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide"
-BRD-K75416754,COC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2cn(C)cn2)O1,1.115671763,62532851,54657556.0,"2-[(3s,6ar,8s,10ar)-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"
-TODRALAZINE HYDROCHLORIDE,CCOC(=O)NNc1nncc2ccccc12.Cl,0.926525,62617564,19604.0,todralazine hydrochloride
-BRD-K74713630,CCc1nnc(SCC(=O)OC)[nH]1,1.004301327,62705933,715332.0,"methyl 2-((5-ethyl-1h-1,2,4-triazol-3-yl)thio)acetate"
-BRD-K20951262,C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1ccccc1,1.020279954,62910791,44201523.0,4-o-tert-butyl 1-o-[(2r)-2-[[(2s)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2s)-2-prop-2-enylbutanedioate
-BRD-A72352402,COC(=O)C(CCCN1C(=O)c2ccccc2C1=O)(NC(C)=O)c1nn[nH]n1,1.01442472,62984034,2853384.0,"methyl 2-acetamido-5-(1,3-dioxoisoindol-2-yl)-2-(2h-tetrazol-5-yl)pentanoate"
-METHSUXIMIDE,CN1C(=O)CC(C)(c2ccccc2)C1=O,0.961875,63118944,6476.0,methsuximide
-BRD-A36903595,CC(=O)N[C@@H]1[C@@H](Oc2ccc(C(C)=O)cc2)O[C@H](CO)[C@H](O)[C@@H]1O,1.139195027,63177359,6559240.0,"n-[(2r,3s,4r,5r,6r)-2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
-BRD-K19990343,O=C(CN1C(=O)CSC1=O)N1CCCC1,0.963079439,63200372,1534354.0,"3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione"
-"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)c1,1.01075,63513903,442543.0,theasinensin a
-BRD-K48957279,COCC(=O)N(C)C[C@@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,0.908752422,63545551,54619883.0,"n-[[(4r,5r)-8-(3-cyclopentylprop-1-ynyl)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-n-methylacetamide"
-AMINOLEVULINIC ACID HYDROCHLORIDE,Cl.NCC(=O)CCC(=O)O,0.96532,63581312,123608.0,aminolevulinic acid hydrochloride
-BRD-A53296528,Cc1ccc(S(=O)(=O)C[C@H](C)N2CCOCC2)c(S(=O)(=O)C[C@@H](C)N2CCOCC2)c1,1.094155056,63642475,1330425.0,4-[(2s)-1-[4-methyl-2-[(2r)-2-morpholin-4-ylpropyl]sulfonylphenyl]sulfonylpropan-2-yl]morpholine
-BRD-K42302610,COc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)CN3CCOCC3)O[C@@H]2CO)cc1,1.20888709,63692723,54642177.0,"n-[2-[(2r,5r,6s)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide"
-BRD-K82071478,O=C(N[C@@H]1CC[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccccn1,0.938174657,63697401,54638468.0,"n-[(2r,3r,6s)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]-2-pyridinecarboxamide"
-BRD-K12266212,COC(=O)c1cn(-c2cccc(N)c2)nn1,1.088352656,63851775,23760093.0,"methyl 1-(3-aminophenyl)-1h-1,2,3-triazole-4-carboxylate"
-FLUFENAMIC ACID,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,0.965545,63874452,3371.0,flufenamic acid
-BRD-K26606423,N[C@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@@H]1CO,0.900208051,63916641,54639060.0,"[(2s,3s,6r)-3-amino-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-2-oxanyl]methanol"
-BRD-K05305177,Cc1ccc(S(=O)(=O)n2cc([C@H]3CC(=O)N(C(=O)OCc4ccccc4)[C@H]3C(=O)Nc3cccc4cccnc34)c3ccccc32)cc1,1.178106517,63950790,,
-ACETANILIDE,CC(=O)Nc1ccccc1,0.934655,63994574,904.0,acetanilide
-BRD-K58294371,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1,1.118929457,64184054,54629646.0,"n-[[(4s,5s)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyrimidin-5-yl-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-pyridin-4-ylacetamide"
-DOXOFYLLINE,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,0.89117,64304796,50942.0,doxofylline
-DECOQUINATE [5mM],CCCCCCCCCCOc1cc2c(O)c(C(=O)OCC)cnc2cc1OCC,1.49235,64382489,29112.0,decoquinate
-BRD-K15562824,C1=C(c2ccccc2)CC(c2ccccc2)=NN=C1c1ccccc1,1.061869626,64407781,613116.0,"3,5,7-triphenyl-4h-1,2-diazepine"
-BRD-A75612301,C[C@@]1(C(=O)O)[C@H]2CC[C@@H](O2)[C@@]1(C)C(=O)O,1.030218796,64474819,,
-BRD-K00852784,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1OC,1.091055278,64730755,46912169.0,"1-[(2r,3r)-2-[[(3,4-dimethoxyphenyl)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"
-BRD-A65965494,OC[C@H]1O[C@H](n2cnc3cncnc32)[C@@H](O)[C@@H]1O,0.728184753,64793131,,
-BRD-K33304393,NC(=O)c1nnn(Cc2ccccc2)c1N,0.962871184,64833104,225435.0,"5-amino-1-benzyl-1h-1,2,3-triazole-4-carboxamide"
-BRD-K15682499,CC(C)OC(=O)c1nnc(N)[nH]1,0.943031039,64936494,730455.0,"isopropyl 3-amino-1h-1,2,4-triazole-5-carboxylate"
-THEANINE POTASSIUM,CCNC(=O)CC[C@H](N)C(=O)[O-].[K+],1.002405,64981596,23722663.0,theanine potassium
-BRD-K85666314,Cc1ccc(S(=O)(=O)NC2=NCN(CCN3CCOCC3)CN2)cc1,0.971315649,65063939,665922.0,"4-methyl-n-{5-[2-(morpholin-4-yl)ethyl]-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl}benzenesulfonamide"
-ZAPRINAST,CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1,1.007025,65072741,135399235.0,zaprinast
-BRD-K79479447,Cc1ccc(CSc2ncc(C(F)(F)F)cc2Cl)cc1,0.909194159,65077465,2744943.0,3-chloro-2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
-TEPOXALIN,COc1ccc(-n2nc(CCC(=O)N(C)O)cc2-c2ccc(Cl)cc2)cc1,1.049235,65314068,59757.0,tepoxalin
-BRD-K14379200,NC1=NCCN1CC(=O)O,0.994715564,65406938,2896.0,cyclocreatine
-BISOCTRIZOLE,CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1,0.869815,65422950,3571576.0,bisoctrizole
-BRD-K21164796,Oc1ccc2ccccc2c1,0.613140661,65489491,8663.0,2-naphthol
-DEGUELIN(-),COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4,1.47985,65490291,107935.0,deguelin
-BRD-K29282924,C=CCN1C(=O)[C@@]2(O[C@@H](CCn3cc([C@H](O)c4ccccc4)nn3)[C@H]([Si](C)(C)c3ccc(OC)cc3)[C@H]2C)c2cc(N3CCOC3=O)ccc21,1.10429846,65626996,23777707.0,"(3s,3's,4'r,5's)-5'-[2-[4-[(r)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one"
-NORDIHYDROGUARETIC ACID,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,0.97231,65701452,4534.0,nordihydroguaiaretic acid
-BRD-K81648881,NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1,0.886672762,66011235,16782487.0,4-fluoro-3-nitrobenzenesulfonamide
-BRD-K27754269,COc1ccc(NC(=O)N[C@H]2CC[C@H](CCNC(=O)CN3CCOCC3)O[C@H]2CO)cc1,1.032429159,66034546,54641807.0,"n-[2-[(2r,5s,6r)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide"
-BRD-K71408261,C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCC(=O)NO,1.024643001,66116105,,
-BRD-M71995292,CC(=O)NCCSS(C)(=O)=O.CN(C)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(C)C)cc3[o+]c2c1,1.043694147,66150365,23835386.0,[9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;n-(2-methylsulfonylsulfanylethyl)acetamide
-BRD-K35770782,COc1cccc(NC(=O)N[C@H]2CC[C@@H](CC(=O)N3CCOCC3)O[C@@H]2CO)c1,0.961240105,66295081,54644081.0,"1-[(2s,3s,6s)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-3-(3-methoxyphenyl)urea"
-BRD-K57708292,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)N1CCOCC1,1.010965808,66411931,54658433.0,"2-[(3s,6ar,8r,10ar)-1-benzoyl-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"
-BRD-K77033949,NNC(=S)NCc1ccc(F)cc1,1.062470253,66485121,2733077.0,3-amino-1-((4-fluorophenyl)methyl)thiourea
-BRD-K47093574,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)Nc1ccccc12,0.942259153,66622136,,
-BRD-K47028833,COc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)cc1,0.934852169,66654886,54642132.0,"n-[(2s,3r,6r)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2h-pyran-3-yl]-4-methoxybenzenesulfonamide"
-BRD-K02556030,COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)N2CCc3cc(OC)c(OC)cc3C2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(OCCO)cc1)C(=O)OC,1.464775738,66878034,6729423.0,"dimethyl 2-[3-[(3r,3'r,4's,6'r,8's,8'as)-8'-(6,7-dimethoxy-3,4-dihydro-1h-isoquinoline-2-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate"
-BRD-K48922193,NCC[C@@H]1CC[C@@H](NC(=O)C2CCC2)[C@H](CO)O1,1.036592635,66916827,54640117.0,"n-[(2r,3r,6s)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]cyclobutanecarboxamide"
-BRD-A97240422,S=C1C=C(N2CCCCC2)C[C@H](c2ccc(Cl)cc2)S1,0.642025642,66949024,28950672.0,"(2r)-2-(4-chlorophenyl)-4-piperidin-1-yl-2,3-dihydrothiopyran-6-thione"
-LANOSTEROL ACETATE,CC(=O)O[C@H]1CCC2(C)C3=C(CCC2C1(C)C)[C@]1(C)CCC(C(C)CCC=C(C)C)[C@@]1(C)CC3,0.9034,66988158,6710750.0,"[(3s,13r,14r)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate"
-BRD-K95049271,COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](c2ccccc2OCCO)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)Nc1nc2ccccc2s1)C(=O)OC,1.034871451,67030972,6729244.0,"dimethyl 2-[3-[(3s,3's,4'r,6's,8'r,8'ar)-8'-(1,3-benzothiazol-2-ylcarbamoyl)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate"
-BRD-K27903474,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccc1F)[C@@H](C)CO2,1.168572108,67326069,54636066.0,"n-[(4s,7r,8r)-5-[(2-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]-2-methoxyacetamide"
-BRD-A24239901,Cc1cc(NC(=O)C(=O)NC[C@H]2CCCO2)n(-c2nc(=O)cc(C)[nH]2)n1,1.093114996,67362151,136902191.0,n'-[5-methyl-2-(4-methyl-6-oxo-1h-pyrimidin-2-yl)pyrazol-3-yl]-n-[[(2r)-oxolan-2-yl]methyl]oxamide
-DEFERIPRONE,Cc1c(O)c(=O)ccn1C,0.821555,67614997,2972.0,deferiprone
-BRD-K07482874,C[C@@H](NC(=O)C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,1.114229752,67907735,54640516.0,"2-[(2s,3s,6s)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2h-pyran-6-yl]-n-[(1r)-1-phenylethyl]acetamide"
-NYLIDRIN HYDROCHLORIDE,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl,0.938825,67955278,13320.0,arlidin
-BRD-K23928944,Cn1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(=O)n(C)c1=O,1.161624808,67993397,5310384.0,"5-(4-benzylpiperazin-1-yl)sulfonyl-1,3-dimethylpyrimidine-2,4-dione"
-BRD-K15273161,C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCCCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,1.162505396,68015048,54629028.0,"n-[[(4s,5r)-8-[(3s)-3-hydroxybut-1-ynyl]-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylcyclohexanecarboxamide"
-MORIN,O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12,0.992165,68111343,5281670.0,morin
-BRD-K09542523,COC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cn(C)cn2)O1,0.90791905,68135354,54657552.0,"methyl 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]acetate"
-BRD-K55435766,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4cccc(N5C(=O)c6cccc7cccc5c67)c4)c4ccccc43)[C@H]2C)cc1,1.454530056,68217875,23777111.0,"(3r,3'r,4's,5'r)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one"
-BRD-K66437238,CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cccs1)O2,1.037071509,68564029,54627183.0,"n-[[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylthiophene-2-sulfonamide"
-"CLEROCIDIN
-equilibrates in solution between monomer and dimer [links*]",C[C@@H]1CC[C@]2(C)C(C=O)=CCC[C@H]2[C@@]1(C)CC1OC(O)C(=O)[C@]12CO2,0.1468,68656276,,
-MITOTANE,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,0.859135,68663062,4211.0,mitotane
-FURAZOLIDONE,O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1,0.32152,68769304,3435.0,nf 180 custom mix ten
-BRD-K99499260,O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)NCCCN1CCOCC1,1.22250477,68794692,54641469.0,"2-[(2s,3s,6s)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-6-yl]-n-(3-morpholin-4-ylpropyl)acetamide"
-TOLMETIN SODIUM,Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.[Na+],1.048835,68795074,23665411.0,tolmetin sodium
-BRD-K30649892,COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.208951731,68927846,54621829.0,"(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"
-PIMOBENDAN,COc1ccc(-c2nc3cc(C4=NNC(=O)CC4C)ccc3[nH]2)cc1,1.049885,69107708,4823.0,pimobendan
-BRD-K09715359,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(C4=CCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)cc1,1.102108122,69111065,54624477.0,"n-[[(4s,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]-4-methoxy-n-methylbenzenesulfonamide"
-BRD-K80652460,COc1cccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(C)=O)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1,0.716632718,69518357,54621154.0,"n-[[(4s,5s)-2-[(2r)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylacetamide"
-ASPARAGINE (L) HYDRATE,NC(=O)C[C@H](N)C(=O)O.O,0.89416,69641836,170358.0,"l-asparagine, monohydrate"
-BRD-K28675840,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)cc12,1.269695942,69835888,23748529.0,"prop-2-enyl (3s,3's,4'r,6's,8'r,8'ar)-6'-[4-[2-[(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]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"
-LORNOXICAM,CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O,1.1052,69845013,54690031.0,lornoxicam
-BRD-K92326107,COc1cccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCCCN4CCOCC4)CC[C@@H]32)c1,1.11034562,69849739,54659006.0,"(3s,6as,8r,10as)-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"
-ACONITIC ACID,O=C(O)/C=C(\CC(=O)O)C(=O)O,1.057755,69927666,309.0,"1-propene-1,2,3-tricarboxylic acid"
-BRD-A51486611,O=C(NCCCn1ccnc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(F)cc1,1.01113029,69961920,40785469.0,"n'-[[(2r)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-n-(3-imidazol-1-ylpropyl)oxamide"
-BIFONAZOLE,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,1.1359,70005085,2378.0,bifonazole
-BRD-K68603776,CC(C)[C@@H](C(=O)O)n1cnnn1,1.100636721,70014145,39732347.0,"(2s)-3-methyl-2-(1h-1,2,3,4-tetrazol-1-yl)butanoic acid"
-SEDANOIC ACID,CCCCC(=O)C1CCCC=C1C(=O)O,0.88074,70029565,12367058.0,sedanonic acid
-UNDECYLENIC ACID,C=CCCCCCCCCC(=O)O,1.042325,70118206,5634.0,undecylenic acid
-BRD-K73308085,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C(=O)c1ccccc1F,1.104593737,70158364,54625199.0,"n-[[(4s,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]-2-fluoro-n-methylbenzamide"
-BRD-K75490489,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2,1.018463458,70168696,54625290.0,"3-(1,3-benzodioxol-5-yl)-1-[[(4s,5s)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea"
-BRD-K70148902,CN(C)CC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO,0.933278774,70372061,54639993.0,"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"
-AVOCADENOFURAN,C=CCCCCCCCCCCCc1ccco1,1.12495,70469358,6857792.0,avocadenofuran
-SARAFLOXACIN HYDROCHLORIDE,Cl.O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O,0.136855,70553699,56207.0,sarafloxacin hydrochloride
-LINEZOLID,CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,0.533275,70621966,441401.0,linezolid
-ACAMPROSATE CALCIUM,CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2],1.13355,70624773,155434.0,acamprosate calcium
-BRD-A18106607,C[C@@H](Sc1nc2ncnc(N)c2[nH]1)C(=O)O,0.920547023,70763332,752214.0,(2r)-2-[(6-amino-7h-purin-8-yl)sulfanyl]propanoic acid
-BRD-K63403474,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,1.215820685,70822239,54632022.0,"(4s,7r,8s)-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"
-D-ERYTHOBIC ACID,O=C1O[C@H]([C@H](O)CO)C(O)=C1O,1.05015,70862746,54675810.0,erythorbic acid
-BRD-K44161636,C/C=C/c1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,0.846794791,71151646,139032460.0,"n-[[(4s,5r)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-prop-1-enyl-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylbenzenesulfonamide"
-BRD-K72749295,COC(=O)c1c[nH]c(=S)n1C,0.90602622,71164065,2821214.0,"1h-imidazole-4-carboxylic acid, 2,3-dihydro-3-methyl-2-thioxo-, methyl ester"
-ISOPEONOL,COc1cc(O)ccc1C(C)=O,0.934425,71182075,529402.0,1-(4-hydroxy-2-methoxyphenyl)ethanone
-ETHANOLAMINE OLEATE,CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[NH3+]CCO,1.35,71264959,16759.0,ethanolamine oleate;phlebocid;thanomin
-BRD-K10225001,O=C(Nn1cnnc1)c1ccccc1,1.02902677,71359127,676579.0,"n-(1,2,4)triazol-4-yl-benzamide"
-BRD-K93514204,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,0.978402915,71471182,54630528.0,"1-[[(4r,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"
-BRD-K21370122,Cc1ccc(Nc2nc3ccccc3s2)cc1Cl,1.003533377,71721405,694154.0,"n-(3-chloro-4-methylphenyl)-1,3-benzothiazol-2-amine"
-ACETAMINOSALOL,CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1,1.26005,71872805,1984.0,acetaminosalol
-BRD-K88160414,COc1cccc(NC(=O)N[C@@H]2C=C[C@H](CC(=O)N3CCN(C)CC3)O[C@H]2CO)c1,1.05007754,71873489,54643515.0,"1-[(2r,3r,6s)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2h-pyran-3-yl]-3-(3-methoxyphenyl)urea"
-BRD-K95378125,CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C(=O)C2CCCCC2)C[C@@H]1C,0.982157449,71951433,54637438.0,"n-[(4s,7s,8s)-5-(cyclohexanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide"
-BRD-K15186539,COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,1.024908395,72004308,54629563.0,"n-[[(4s,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-methylcyclohexanecarboxamide"
-BRD-K56974578,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1,0.953061195,72140715,54620861.0,"n-[[(2s,3r)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylbenzenesulfonamide"
-BRD-K79874683,O=C(O)Cn1cc(Br)c(=O)[nH]c1=O,1.118185195,72310810,1212068.0,"(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)acetic acid"
-BRD-K31992830,Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@H]1CO,0.810708638,72452142,54641007.0,"n-[3-(dimethylamino)propyl]-2-[(2r,5r,6r)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetamide"
-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)c1,0.913707101,72520269,54649197.0,"3-chloro-n-[(2r,3s)-4-[(3-chlorophenyl)sulfonyl-[(2r)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-n-methylbenzenesulfonamide"
-LIOTHYRONINE,N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,1.36715,72561594,71212.0,detrothyronine
-ATOMOXETINE HYDROCHLORIDE,CNCC[C@@H](Oc1ccccc1C)c1ccccc1.Cl,1.11005,72618843,54840.0,atomoxetine hydrochloride
-BRD-A26837514,Cc1ccc(S[C@H](C)C(=O)c2ccc(C)c(Cl)c2)cc1,1.061888099,72663508,6927694.0,(2r)-1-(3-chloro-4-methylphenyl)-2-(4-methylphenyl)sulfanylpropan-1-one
-BRD-K73129717,CC(C)(C)OC(=O)N1CC2(CNC(=O)O2)C1,1.100786518,73065939,72699149.0,"tert-butyl 6-oxo-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxylate"
-BRD-K14599588,C[C@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,1.151681128,73287890,54639690.0,"2-[(2r,5r,6s)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-n-[(1s)-1-phenylethyl]acetamide"
-BRD-K30407595,CCc1[nH]c(=S)[nH]c(=O)c1C#N,0.896685057,73429380,2727494.0,6-ethyl-4-oxo-2-sulfanylidene-1h-pyrimidine-5-carbonitrile
-CEFOXITIN SODIUM,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21.[Na+],0.86944,73523345,23667300.0,cefoxitin sodium
-BRD-K04245498,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cnccn1,0.806695584,73733994,46903435.0,"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"
-BRD-K56562216,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1ccncc1,0.993927018,74011300,54618903.0,"(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"
-BRD-K99379752,CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)O1,0.977257889,74066173,54658695.0,"2-[(3r,6ar,8s,10ar)-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"
-BRD-K22655781,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O,0.926870156,74158342,54630941.0,"3-cyclohexyl-1-[[(4r,5r)-2-[(2s)-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"
-BRD-K28162222,O=C(C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccccc1,0.953129069,74234841,54643048.0,"2-[(2r,3r,6s)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2h-pyran-6-yl]-n-(2-phenylethyl)acetamide"
-7-METHOXYCHROMONE,COc1ccc2c(=O)ccoc2c1,1.1267,74350411,600605.0,7-methoxy-4h-chromen-4-one
-NAFTOPIDIL,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,0.86545,74544990,4418.0,naftopidil
-BRD-K52341034,O=C(N[C@@H]1CC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O)OCC1c2ccccc2-c2ccccc21,1.1018258,75076888,,
-BRD-K59770825,CC(C)CNC(=O)[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2C(F)(F)F)[C@H]1c1ccc(CO)cc1,0.856749556,75336344,24868822.0,"(3r,4r)-3-[4-(hydroxymethyl)phenyl]-n-(2-methylpropyl)-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide"
-BRD-K01825770,N[C@@H](Cc1ccc2nonc2c1)C(=O)O,1.07277649,75402666,759178.0,"(2s)-2-amino-3-(2,1,3-benzoxadiazol-5-yl)propanoic acid"
-BRD-K54817288,O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(OCCO)cc3)[C@]3(C(=O)Nc4ccc(C#CC5=CCCCC5)cc43)[C@@H](C(=O)N3CCCCCCC3)[C@H]12,0.998653808,75726702,6729097.0,"(3s,3's,4'r,6's,8'r,8'ar)-8'-(azocane-1-carbonyl)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione"
-BRD-A54482989,C[C@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC[C@H](C(=O)NCCN3CCOCC3)C2)C1,1.119210176,75772676,8119155.0,"(3s)-1-[(3s,5r)-3,5-dimethylpiperidin-1-yl]sulfonyl-n-(2-morpholin-4-ylethyl)piperidine-3-carboxamide"
-BRD-K18030253,O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCN1CCCCC1,0.944684709,75869685,54643195.0,"2-[(2r,3s,6r)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-6-yl]-n-(2-piperidin-1-ylethyl)acetamide"
-BRD-K00442849,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)Cc1ccccn1,0.9500728,75876086,54620238.0,"3-[(4s,5r)-2-[(2s)-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"
-ETHAMBUTOL HYDROCHLORIDE,CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl.Cl,1.12065,75876263,14051.0,ethambutol hydrochloride
-ANISODAMINE HYDROBROMIDE (+/-),Br.CN1C2CC(O)[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2,0.994,75904104,168313404.0,"[(3s,5r)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2s)-3-hydroxy-2-phenylpropanoate;hydrobromide"
-BRD-K24244371,COC[C@@H]1CNN1C(=O)c1cc(C)oc1C,1.146155235,75915826,,
-BRD-K78117429,Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCC3CC3)O[C@@H]2CO)c1,0.981956317,75972171,54644961.0,"n-(cyclopropylmethyl)-2-[(2r,5r,6s)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]acetamide"
-RIBOSTAMYCIN SULFATE,NC[C@H]1O[C@H](O[C@H]2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O,1.008205,75991460,5702279.0,"(2r,3s,4r,5r,6r)-5-amino-2-(aminomethyl)-6-[(1r,3s,4r,6s)-4,6-diamino-2-[(2s,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid"
-HISTAMINE DIHYDROCHLORIDE,Cl.Cl.NCCc1c[nH]cn1,0.961385,76036299,5818.0,histamine dihydrochloride
-BRD-K42243670,CCn1c(=O)cc(N2CCC(C)CC2)[nH]c1=O,1.037229784,76112428,6623929.0,"3-ethyl-6-(4-methylpiperidin-1-yl)-1h-pyrimidine-2,4-dione"
-BRD-K49040541,O=C(CN1CCOCC1)NCC[C@H]1CC[C@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1,0.918478689,76116788,54639821.0,"n-[(2r,3s,6r)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide"
-BRD-K48325775,CC(C)(C)OC(=O)N1CCNC(=O)C1,0.971218193,76430957,3157178.0,tert-butyl 3-oxopiperazine-1-carboxylate
-BRD-K83820188,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NCc1ccc(Cl)c(Cl)c1,0.924708321,76465599,54660317.0,"(3r,6ar,8r,10ar)-n-(3,4-dichlorophenyl)-8-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide"
-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)CC1,1.307797004,76651934,6730466.0,"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"
-BRD-K20768304,COC(=O)Nc1c(C)cc(C)cc1C,1.032088904,76711101,283783.0,methyl mesitylcarbamate
-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)c1,1.146228065,76888731,54647544.0,"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"
-BRD-K30111847,O=C(O)c1ccc(N2CCCS2(=O)=O)cc1,1.089811984,76923814,6625011.0,"4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid"
-PICONOL,OCc1ccccn1,1.000395,77213960,11474.0,piconol
-BRD-K68470956,Cn1cnc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NCC3CC3)O[C@@H]2CO)c1,0.969236953,77244447,54639550.0,"n-(cyclopropylmethyl)-2-[(2s,3r,6r)-2-(hydroxymethyl)-3-[(1-methyl-4-imidazolyl)sulfonylamino]-3,6-dihydro-2h-pyran-6-yl]acetamide"
-BRD-K26788671,Cn1c(=O)[nH]c(=O)c2c1ncn2CCNCc1ccco1,0.975495952,77300225,2962710.0,"7-[2-(furan-2-ylmethylamino)ethyl]-3-methylpurine-2,6-dione"
-BRD-A42615868,Nc1nc(=O)c2nc(Br)n([C@H]3O[C@H]4CO[PH](O)(O)O[C@@H]4[C@@H]3O)c2[nH]1,0.944298203,77334280,,
-BRD-K84741832,CCNC(=O)C[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1,1.166720563,77388702,54644405.0,"n-[(2r,3s,6s)-6-[2-(ethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide"
-MELENGESTROL ACETATE,C=C1CC2C3C=C(C)C4=CC(=O)CC[C@]4(C)C3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O,0.97951,77562072,45006159.0,meleges-trol acetate
-BRD-K90902537,CCS(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1,0.881597475,77830569,54639337.0,"n-[(2s,3r,6s)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(2-pyridinyl)acetamide"
-BRD-K29180424,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccn2)Oc2cc(C#Cc3ccc(F)cc3)ccc2S1(=O)=O,0.765529297,77836752,54624410.0,"n-[[(4r,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"
-AMITRAZ,Cc1ccc(/N=C/N(C)/C=N/c2ccc(C)cc2C)c(C)c1,1.03095,77861437,36324.0,amitraz
-IRSOGLADINE MALEATE,Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1.O=C(O)/C=C\C(=O)O,0.83944,78024313,119549.0,dicloguamine maleate;mn1695
-BRD-K44718372,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccc(OC)cc3)O[C@H]1CO2,1.031395929,78311902,54655956.0,"2-[(2s,4ar,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"
-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,1.040334103,78353980,54626457.0,"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"
-ROXITHROMYCIN,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,0.198145,78387013,444037.0,"(3r,4s,5s,6r,7r,9r,11s,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one"
-BRD-K23376699,CC1(C)CCC(C)(C)c2cc(-c3csc(CC#N)n3)ccc21,1.016561614,78450014,2742595.0,"[4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)thiazol-2-yl]acetonitrile"
-BRD-K56886830,O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO)c1cnccn1,0.984068243,78478749,54643317.0,"n-[(2s,3r,6s)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide"
-BRD-K13548766,O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,1.075348029,78702269,5318759.0,kaempferol 3-o-glucuronide
-BRD-K72933250,CC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@@H]1CO,0.963879785,78752377,54639272.0,"n-[2-[(2s,5s,6s)-5-acetamido-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide"
-BRD-K24224901,COc1ccc(OC)c(CCNC(=O)CN)c1,1.208853804,79096069,22690424.0,"2-amino-n-[2-(2,5-dimethoxyphenyl)ethyl]acetamide"
-BRD-K06125728,O=C(/C=C/c1cccc(-c2cn(-c3cccc(C(=O)N4CCC5(CC4)C(=O)NCN5c4ccccc4)c3)nn2)c1)NO,0.832994049,79163071,,
-BRD-K56735750,COC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-],0.12835613,79278148,135403805.0,carbadox
-BRD-K89515752,Cn1cnc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NCC3CC3)O[C@H]2CO)c1,1.121391064,79331502,54639557.0,"n-(cyclopropylmethyl)-2-[(2r,3r,6r)-2-(hydroxymethyl)-3-[(1-methyl-4-imidazolyl)sulfonylamino]-3,6-dihydro-2h-pyran-6-yl]acetamide"
-BRD-K03054585,O=C(O)CCCNc1n[nH]c(=O)[nH]c1=O,1.00297907,79522621,1591577.0,"4-[(3,5-dioxo-2h-1,2,4-triazin-6-yl)amino]butanoic acid"
-GUAIAZULENE,Cc1ccc(C(C)C)cc2c(C)ccc1-2,1.35195,79560866,3515.0,guaiazulene
-BRD-K38055785,COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C#CCC(C)C)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)c1,1.382390069,79584234,54626721.0,"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]-3-methoxy-n-methylbenzenesulfonamide"
-BRD-K52739079,NC(=O)N1CCC(=O)Nc2ccccc21,1.008306303,79659047,1237783.0,"1h-1,5-benzodiazepine-1-carboxamide, 2,3,4,5-tetrahydro-4-oxo-"
-IMIDACLOPRID,O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1,1.0166,79773026,86418.0,"n-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide"
-BRD-K19106401,CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)N3CCCCC3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@H]1CCO,1.040249645,79780178,54649378.0,"3-[3-[(3r)-2-[(r)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-(piperidine-1-carbonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]benzonitrile"
-BRD-K07758594,NS(=O)(=O)Cc1ccccc1F,0.890781892,79838563,22141435.0,(2-fluorophenyl)methanesulfonamide
-BRD-K98204359,CC(=O)N1CCN(c2ncnc3nc[nH]c23)CC1,1.038754934,79858306,6625504.0,1-[4-(7h-purin-6-yl)piperazin-1-yl]ethanone
-BRD-K55862334,O=C(CCCCC(=O)N/N=C/c1cc(I)cc(I)c1O)NO,0.58454976,79896082,,
-SEMUSTINE,CC1CCC(NC(=O)N(CCCl)N=O)CC1,1.0379,80201107,5198.0,semustine
-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)c1,1.281752171,80272147,54659438.0,"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"
-CHLORAMPHENICOL SODIUM SUCCINATE,O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1.[Na+],1.00821,80500999,656833.0,chloramphenicol sodium succinate
-BRD-K02669775,COc1cc2ccnc(CCCN)c2cc1OC,0.987478719,80918276,33679080.0,"3-(6,7-dimethoxyisoquinolin-1-yl)propan-1-amine"
-BRD-K65375360,CCCN1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(C(=O)OCC)CC1)C2=O,1.018435653,80978559,16809359.0,"ethyl 4-(2-(2,4-dioxo-8-propyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetyl)piperazine-1-carboxylate"
-BRD-K48409320,Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCn2cc(-c3cccc(/C=C/C(=O)NO)c3)nn2)cc1,1.023841032,81043293,,
-BRD-K28989390,Cn1cnc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCC3CC3)O[C@@H]2CO)c1,1.088631332,81058169,60189558.0,"n-(cyclopropylmethyl)-2-[(2s,5s,6s)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]acetamide"
-BRD-K94395599,CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1C,1.159224088,81072030,54636730.0,"n-[(4s,7s,8r)-5-(1,3-benzodioxole-5-carbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide"
-BRD-K05556931,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3cccc(F)c3)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1,0.972514935,81149194,54628170.0,"n-[[(2r,3s)-8-[2-(3-fluorophenyl)ethynyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyloxane-4-carboxamide"
-BRD-K15312901,NNC(=O)c1nc(-c2ccccc2)no1,0.843699621,81203266,2743205.0,"1,2,4-oxadiazole-5-carboxylic acid, 3-phenyl-, hydrazide"
-BRD-K63126190,CNC[C@H](O)c1ccc(O)c(O)c1,0.936484988,81376201,5816.0,epinephrine
-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,1.080482434,81573192,54636699.0,"2-[[(4s,7s,8r)-14-[(2-fluorophenyl)carbamoylamino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid"
-HYDROXYUREA,NC(=O)NO,1.143715,81663603,3657.0,hydroxyurea
-ROSIGLITAZONE MALEATE,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O,1.30125,81740774,77998.0,"5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione; but-2-enedioic acid"
-BRD-K01699883,O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)NCCCN1CCOCC1,0.939595926,81979502,54639495.0,"2-[(2s,3r,6r)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-6-yl]-n-[3-(4-morpholinyl)propyl]acetamide"
-ABRINE (L),CNC(Cc1c[nH]c2ccccc12)C(=O)O,0.919555,82115822,914.0,3-(1h-indol-3-yl)-2-(methylamino)propanoic acid
-BRD-K63642960,CCCNC(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)NCc3ccncn3)CC[C@@H]21,0.965319907,82223108,54658723.0,"(3r,6as,8r,10as)-3-hydroxy-8-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-n-propyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide"
-BRD-K35117241,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc2cc(-c3ccncc3)ccc2S1(=O)=O,0.991126545,82441534,54625297.0,"3-fluoro-n-[[(4r,5r)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylbenzamide"
-VERAPAMIL HYDROCHLORIDE,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl,0.945485,82492003,62969.0,verapamil hydrochloride
-BRD-K06362413,COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H]1C,0.876273742,82737591,54635929.0,"1-(3-fluorophenyl)-3-[(4r,7s,8r)-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-15-yl]urea"
-BRD-K57738127,CSc1ccc(Sc2ccc(SC)cc2)cc1,1.08406466,82861113,759362.0,"benzene, 1,1'-thiobis[4-(methylthio)-"
-DRONEDARONE HYDROCHLORIDE,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.Cl,1.08625,83008847,219025.0,dronedarone hydrochloride
-BRD-K61881895,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#Cc4ccc(OC)cc4)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCCCCCC1,0.913710025,83012550,6730755.0,"2-methoxyethyl (3s,4r,6s,7s,8r,8ar)-8-(azocane-1-carbonyl)-6-(4-hydroxyphenyl)-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"
-TACRINE HYDROCHLORIDE,Cl.Nc1c2c(nc3ccccc13)CCCC2,0.76032,83013774,2723754.0,tacrine hydrochloride
-BRD-K89046952,CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O,1.09560233,83320953,19003.0,cyclacillin
-BURAMATE,O=C(NCc1ccccc1)OCCO,0.899975,83412069,20787.0,buramate
-BRD-K40865125,N/N=C(\C(=O)O)c1ccccc1N,1.041664478,83595619,774923.0,o-(amino)phenylglyoxylic acid hydrazone
-BRD-K94360126,CN(C)Cc1cn(CC[C@@H]2CC[C@H](NS(=O)(=O)c3ccccc3)[C@H](CO)O2)nn1,1.027801952,83619475,54644726.0,"n-[(2r,3s,6s)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide"
-ATROPINE,CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,1.22995,83703730,3661.0,hyoscyamine
-BRD-K11583998,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCOCC2)Oc2cc(-c3ccc(F)cc3)ccc2S1(=O)=O,0.885461612,83739606,54621362.0,"n-[[(4r,5r)-8-(4-fluorophenyl)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methyloxane-4-carboxamide"
-BRD-K58300499,CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CCOCC1)C[C@H](C)[C@@H](OC)CN(C)C2=O,1.244080405,83899774,54631717.0,"1-[(5r,6s,9s)-5-methoxy-3,6,9-trimethyl-8-[4-oxanyl(oxo)methyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea"
-BRD-K19575000,COc1cc2nc(N3CCCN(Cc4ccccc4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,0.93143569,84062238,,
-BRD-K13356952,CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C,0.903184332,84299221,4100.0,methazolamide
-IDEBENONE,COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O,1.55145,84309377,3686.0,idebenone
-BRD-K59990876,CN(C)CCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N2[C@@H]1c1cccc(OCCO)c1,1.026996385,84330805,23863728.0,"4-[(3s,6s,7r,8ar)-7-[4-(dimethylamino)butylcarbamoyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]butyl-trimethylazanium"
-BRD-A65221749,COc1ccc([C@@H]([C@H](Cc2ccccc2)OC(C)=O)N2Cc3c(noc3[C@@H](O)c3ccccc3)[C@@H]2Cc2ccccc2)cc1,1.097323223,84403889,,
-BRD-K66354971,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,0.947158609,84468668,460890.0,"(1r,3r,4s,5r)-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexane-1-carboxylic acid"
-BRD-K46029519,C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H](c3cccc(OCCO)c3)N2C1=O,0.925706717,84542438,23947003.0,"4-[(3s,6s,7r,8ar)-7-[(4-fluorophenyl)methylcarbamoyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]butyl-trimethylazanium"
-BRD-K23687319,CC1=CC(C)(C)N(C(=O)Nc2ccc(C)cc2)c2ccccc21,1.105831366,84773049,754130.0,"2,2,4-trimethyl-n-(4-methylphenyl)quinoline-1-carboxamide"
-BRD-K86007461,O=C(CCC1=NS(=O)(=O)c2cc(Br)cnc2N1)N1CCOCC1,0.995998735,84796034,3408842.0,"3-(7-bromo-1,1-dioxo-4h-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)-1-morpholin-4-ylpropan-1-one"
-BRD-K06637347,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2F)Oc2cc(C#Cc3ccccc3)ccc2S1(=O)=O,1.064774918,85025764,54630295.0,"2-fluoro-n-[[(4r,5r)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylbenzenesulfonamide"
-BRD-K80653365,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O,0.904088966,85122963,54628342.0,"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"
-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,,
-BRD-K00553665,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O,0.919040039,85428386,54623470.0,"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"
-BRD-K42264156,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1F,0.948453894,85466402,54625910.0,"1-[[(4r,5r)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea"
-BRD-K56902649,C=CCN1C(=O)[C@@]2(O[C@@H](CCO)[C@H]([Si](C)(C)c3ccc(OC)cc3)[C@H]2C)c2cc(N3C(=O)c4cccc5cccc3c45)ccc21,1.216451899,85537105,23806804.0,"(3s,3's,4'r,5's)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one"
-BRD-K53245578,C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,0.959700055,85599394,54622417.0,"n-[[(4r,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-methylbenzamide"
-BRD-K16301820,CN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4O[C@@H]3[C@@H](CO)O2)CC1,1.047679513,85700942,54648296.0,"n-[(1r,3r,4ar,9as)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b][1]benzofuran-6-yl]-4-fluorobenzenesulfonamide"
-BRD-K74671352,CC(C)N1C(=O)[C@@]2(Cc3ccccc31)c1ccccc1C(=O)N(Cc1ccccc1Cl)[C@H]2c1ccc(CO)cc1,0.905203743,85734430,23806134.0,"(3s,4s)-2-[(2-chlorophenyl)methyl]-3-[4-(hydroxymethyl)phenyl]-1'-propan-2-ylspiro[3h-isoquinoline-4,3'-4h-quinoline]-1,2'-dione"
-BRD-A66339309,CC/N=C1\S[C@H](C(N)=O)CC(=O)N1CC,1.050896887,85779403,671435.0,"(6s)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazinane-6-carboxamide"
-PHYTOL,C/C(=C\CO)CC[C@H](C)CCC[C@H](C)CCCC(C)C,0.987995,85797639,6708680.0,"(6r,10r)-3,6,10,14-tetramethylpentadec-2-en-1-ol"
-BRD-K92205342,O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2,1.037913613,85856524,54646703.0,"n-[(1s,3r,4ar,9as)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide"
-HEXAMETHYLQUERCETAGETIN,COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1OC,1.0963,85950107,386331.0,hexamethylquercetagetin
-BRD-K20675792,NC[C@H]1CC[C@H](C(=O)N2CCC(c3ccncc3)CC2)CC1,1.078829704,86159865,,
-NEFIRACETAM,Cc1cccc(C)c1NC(=O)CN1CCCC1=O,1.17095,86165189,71157.0,nefiracetam
-BRD-K72284534,CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C,1.018216812,86259850,54634579.0,"n-[(4r,7r,8r)-5-[2-(dimethylamino)acetyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide"
-BRD-K17838099,COCC#Cc1ccc2c(c1)O[C@H](CN(C)S(C)(=O)=O)[C@H](C)CN([C@H](C)CO)S2(=O)=O,1.012831788,86581092,54621794.0,"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-methylmethanesulfonamide"
-BRD-K95242391,CSc1nn(C)c2cnn(C)c(=O)c12,1.054543324,86632069,2801218.0,"1,5-dimethyl-3-methylsulfanylpyrazolo[3,4-d]pyridazin-4-one"
-BRD-A50846969,CC(=O)N(C)CP(=O)(O)CN1CCCC1=O,0.958972734,86748844,687882.0,{[acetyl(methyl)amino]methyl}[(2-oxopyrrolidin-1-yl)methyl]phosphinic acid
-QUERCITRIN,CC1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,0.891315,86871343,6710619.0,"2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2s,3r,4r,5r)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-1-benzopyran-4-one"
-BRD-A58026747,Cc1nnc(Nc2cccc([C@H]3CCCN(C(=O)CN)C3)n2)s1,0.863203753,86915838,,
-BRD-K22127577,CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1,0.294522477,86970951,10366136.0,crenolanib
-EPROBEMIDE,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,1.1034,86979503,65659.0,eprobemide
-BRD-K34256721,CCCNC(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO,1.045830795,87083719,54640066.0,"1-[(2s,3r,6s)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2h-pyran-3-yl]-3-propylurea"
-BRD-K13794232,COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1,0.851977226,87103232,54628473.0,"n-[[(4r,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-methylcyclopropanecarboxamide"
-BRD-A10232432,COC(=O)C[C@@H]1C(=O)NCCN1C(=O)NS(=O)(=O)c1ccc(C)cc1,1.110061618,87110851,1532478.0,methyl 2-[(2r)-1-[(4-methylphenyl)sulfonylcarbamoyl]-3-oxopiperazin-2-yl]acetate
-BRD-K28421747,O=C(CN1CCOCC1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1,1.049911252,87283910,54639007.0,"n-[2-[(2r,5s,6s)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-(4-morpholinyl)acetamide"
-CEFUROXIME SODIUM,CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CSC12)c1ccco1.[Na+],0.19734,87321960,53395156.0,sodium;3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
-BRD-K70953719,O=c1[nH]cc(/N=C/c2ccncc2)c(=O)[nH]1,1.130757563,87345216,745144.0,"5-{[(z)-pyridin-4-ylmethylidene]amino}pyrimidine-2,4(1h,3h)-dione"
-BRD-K26864621,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ncc(C#CC3(O)CCCC3)cc2C1=O,0.965200397,87400575,54629876.0,"4-fluoro-n-[[(2s,3r)-8-[2-(1-hydroxycyclopentyl)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-methylbenzenesulfonamide"
-EVOXINE,COc1c2ccoc2nc2c(OC)c(OCC(O)C(C)(C)O)ccc12,0.958055,87598397,73416.0,evoxine
-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)c1ccccc1,0.843890569,87641805,44201516.0,[(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
-BRD-K72032043,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1,0.914254606,87715608,54628344.0,"n-[[(4s,5r)-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"
-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)C23OC13,0.926005,87829677,168314295.0,"[(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"
-ITOPRIDE  HYDROCHLORIDE,COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC,1.06185,87937883,3792.0,itopride
-BRD-K66970035,Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1,0.793635518,87981542,54627715.0,"1-[[(4s,5r)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propan-2-ylurea"
-BRD-K32998217,O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(OCCO)cc3)[C@]3(C(=O)Nc4ccc(C#CCCO)cc43)[C@@H](C(=O)N3CCCCCCC3)[C@H]12,0.940899828,88093654,6729053.0,"(3s,3's,4'r,6's,8'r,8'ar)-8'-(azocane-1-carbonyl)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione"
-BRD-A25041289,CC[C@@H](N)CC12CC3CC(CC(C3)C1)C2,0.901069993,88174449,7106637.0,(2r)-1-(1-adamantyl)butan-2-amine
-BRD-K46361523,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)COC)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.836991306,88304110,54629821.0,"n-[[(4s,5r)-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"
-TRETINOIN,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1,1.0384,88420793,5538.0,"3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid"
-MEBHYDROLIN,CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1,0.90475,88447197,22530.0,mebhydrolin
-BETAMETHASONE,C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,1.2203,88550607,6710614.0,"(9r,10s,11s,13s,16s,17r)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one"
-BRD-K62091740,CSc1nc(=O)c(C)n[nH]1,1.007752987,88583194,135418997.0,"6-methyl-3-methylsulfanyl-4h-[1,2,4]triazin-5-one"
-BRD-K14696743,Cc1oc2ccccc2c1-c1csc(-c2ccccc2)n1,1.07007379,88632801,975394.0,"4-(2-methyl-1-benzofuran-3-yl)-2-phenyl-1,3-thiazole"
-OCTODRINE,CC(C)CCCC(C)N,1.00396,88730849,10982.0,octodrine
-BENZOCLIDINE,O=C(OC1CN2CCC1CC2)c1ccccc1,1.02298,88977285,65630.0,benzoclidine
-BRD-K25908083,O=C(N[C@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1ccc2c(c1)OCO2,1.034435429,89143319,54642427.0,"n-[(2s,3s,6r)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide"
-BRD-K58691870,COc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@H]2CO)cc1,0.757657753,89208271,54642967.0,"n-[(2r,3s,6s)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-3-yl]-4-methoxybenzenesulfonamide"
-BRD-K92817658,C[C@@H]1O[C@@H](O[C@H]2[C@H](c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1.169509876,89300875,23844078.0,isovitexin 2''-o-rhamnoside
-DIHYDROGEDUNIN,CC(=O)O[C@@H]1CC2C(C)(C)C(=O)CC[C@]2(C)C2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C4OC43[C@@]21C,1.2408,89402936,6708522.0,"[(1s,7s,8s,12r,19r)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate"
-3-DEACETYLKHIVORIN,CC(=O)O[C@H]1C[C@@H](O)C(C)(C)C2C[C@@H](OC(C)=O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C5OC543)[C@]21C,1.00283,89416114,6708634.0,3-deacetylkhivorin
-BRD-K71760540,Cc1ccc(C=Nn2nnnc2N)s1,0.968162877,89506756,675028.0,1-[(5-methylthiophen-2-yl)methylideneamino]tetrazol-5-amine
-BRD-K79750489,O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NCCN1CCCCC1,0.930034348,89509472,54646267.0,"2-[(1r,3s,4as,9ar)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b]benzofuran-3-yl]-n-[2-(1-piperidinyl)ethyl]acetamide"
-BRD-K13514097,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C,0.880073373,89663434,176872.0,"(1r,9s,12s,15r,18r,19r,21r,23s,30s,32s,35r)-1,18-dihydroxy-12-[(2r)-1-[(1s,3r,4r)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone"
-BRD-K32051942,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,0.970591788,89699386,54636538.0,"2,2,2-trifluoro-n-[(4s,7s,8r)-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"
-BRD-K79219702,CCNc1nc2nonc2nc1NCC,1.070920782,89879775,652989.0,"n,n'-diethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine"
-BRD-K23492005,COc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc([C@H](O)c4ccccc4)nn3)O[C@@]3(C(=O)N(Cc4cccc(N5CCC5=O)c4)c4ccccc43)[C@@H]2C)cc1,1.207244947,89899311,23806830.0,"(3s,3's,4'r,5's)-5'-[2-[4-[(r)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one"
-BRD-K01055352,COC(=O)c1ccc([C@H]2C=C(C(=O)N3CCOCCOCCOCCOCC3)O[C@@H](OCCCCO)C2)cc1,1.178828248,89931494,6669578.0,"methyl 4-[(2r,4r)-2-(4-hydroxybutoxy)-6-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-3,4-dihydro-2h-pyran-4-yl]benzoate"
-BRD-A11620549,Nn1c([C@@H](O)c2ccccc2)n[nH]c1=S,0.951755347,89997722,713130.0,"4-amino-3-[(s)-hydroxy(phenyl)methyl]-1h-1,2,4-triazole-5-thione"
-FISETIN,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,0.93467,90134625,5281614.0,fisetin
-BRD-K59491196,CCC(CC)c1ccc(O)cc1,0.813381161,90141561,141485.0,4-(3-pentyl)phenol
-BRD-K84723303,COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)cc1,0.992739343,90223257,54642117.0,"n-[(2s,3r,6s)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methoxybenzenesulfonamide"
-BRD-K31919759,COCC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C,0.990330458,90411022,54624554.0,"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]-2-methoxy-n-methylacetamide"
-BRD-K47776501,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O,1.048168946,90464869,54617307.0,"n-[(3r,9s,10r)-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]-4-chlorobenzenesulfonamide"
-APOMORPHINE HYDROCHLORIDE,CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3.Cl,0.886005,90527965,5702010.0,(r)-apomorphine-d4 hydrochloride
-TERCONAZOLE,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,1.045535,90576682,441383.0,terconazole
-BRD-K47055223,Nn1c(=S)[nH]c2cc(C(=O)O)ccc2c1=O,0.909759968,90592273,6624577.0,3-amino-4-oxo-2-sulfanylidene-1h-quinazoline-7-carboxylic acid
-BRD-K80414383,O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@@H](CO)O1,0.95372821,90678213,54640465.0,"2-fluoro-n-[(2s,3r,6r)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]benzamide"
-BRD-K88937411,CCS(=O)(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1,1.039794977,90708630,54642099.0,"n-[(2r,3s,6r)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzenesulfonamide"
-HARMALINE,COc1ccc2c3c([nH]c2c1)C(C)=NCC3,0.80449,90826761,3564.0,harmaline
-BRD-K13972916,Cc1noc(C)c1CN1CCNCC1,1.053729852,91000894,2772401.0,"1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperazine"
-BRD-K67121398,C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@H]2C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N2[C@H]1c1cccc(OCCO)c1,1.051607527,91050205,23891528.0,"4-[[(3s,6r,7s,8as)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-3-[4-(trimethylazaniumyl)butyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]butyl-trimethylazanium"
-BRD-K94153315,COc1ccc2c(c1)[n+]([O-])c1c([n+]2[O-])CCC1,0.943428713,91135207,659648.0,"6-methoxy-2,3-dihydro-1h-cyclopenta[b]quinoxaline 4,9-dioxide"
-NIFUROXAZIDE,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,1.00191,91136660,13764.0,akabar
-BRD-K13638100,COC(=O)Cc1c(C)[nH]c2ncnn2c1=O,1.050472314,91328923,666837.0,"methyl 2-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate"
-BRD-K34460452,CCOC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2[nH]c1=O,1.030190134,91382642,12267913.0,"ethyl 1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate"
-BRD-A93117169,O=C(NCCCO)C(=O)NC[C@H]1COc2ccccc2O1,0.941630636,91388812,2060233.0,"n'-[[(3s)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-n-(3-hydroxypropyl)oxamide"
-BRD-K75328157,CN(C)CC(=O)N[C@H]1CC[C@H](CCNC(=O)C2CCC2)O[C@@H]1CO,1.060094012,91434866,54645365.0,"n-[2-[(2r,5s,6s)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide"
-BRD-K52373514,CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cccc(OC)c1)O2,0.729843595,91494009,54618848.0,"n-[[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-n-methylbenzenesulfonamide"
-ACITRETIN,COc1cc(C)c(/C=C/C=C/C=C/C=C/C(=O)O)c(C)c1C,1.131,91504517,53742120.0,"9-(4-methoxy-2,3,6-trimethylphenyl)-2,4,6,8-nonatetraenoic acid"
-BRD-A02299851,NC(=O)N1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C(CCCO)=C[C@H]2N(Cc2cc3c(cc2Br)OCO3)[C@@H]1C1CC1,1.086771736,91511631,,
-BRD-A53953850,N[C@@H](CO)c1cccc(Br)c1,1.035538423,91520991,66514250.0,(2r)-2-amino-2-(3-bromophenyl)ethan-1-ol
-BRD-K14240676,COc1c(C)cnc2c1c(=O)n(CC#N)c(=O)n2C,0.896113921,91619921,16820185.0,"2-(5-methoxy-1,6-dimethyl-2,4-dioxo-1,2-dihydropyrido[2,3-d]pyrimidin-3(4h)-yl)acetonitrile"
-RUFINAMIDE,NC(=O)c1cn(Cc2c(F)cccc2F)nn1,0.899565,91768838,129228.0,rufinamide
-STRYCHNINE SULFATE,O=C1CC2OCC=C3CN4CC[C@]56c7ccccc7N1C5[C@H]2[C@H]3CC46.O=S(=O)(O)O,0.6018,91775851,73440754.0,"(4ar,8ar,15br)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2h-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;sulfuric acid"
-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)c1,0.745629388,91881348,54659160.0,"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"
-TRIPROLIDINE HYDROCHLORIDE,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.Cl,1.11155,91899664,64690.0,"pyridine, 2-((1e)-1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propen-1-yl)-, hydrochloride (1:1)"
-BRD-K74009886,O=C(C[C@@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccncc1,1.066197238,91980044,54638996.0,"2-[(2s,5r,6r)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-n-(2-pyridin-4-ylethyl)acetamide"
-BRD-K54153788,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@H]1CN(C)CC1CCOCC1,0.90010082,91994167,54630024.0,"(2r)-2-[(4r,5r)-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"
-BRD-K56515664,Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccc(F)cc4)CC[C@H]32)c1,1.048934584,92190668,54659440.0,"2-[(3r,6ar,8s,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"
-BRD-K31385226,O=C(C[C@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1)NCCc1cscn1,1.011217201,92522466,54638334.0,"n-[(2r,3s,6s)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(4-thiazolyl)ethylamino]ethyl]-3,6-dihydro-2h-pyran-3-yl]-4-oxanecarboxamide"
-BRD-K82075039,Cc1cccc(-c2nc3ccccc3n2CCC(C)C)c1,0.806805402,92677494,6623693.0,1-(3-methylbutyl)-2-(3-methylphenyl)-1h-benzimidazole
-BRD-A99036257,C=CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccccc1,1.124313634,92725723,7066729.0,"n'-[[(2r)-3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-n-prop-2-enyloxamide"
-BRD-K90663183,COc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CCNC(=O)C2CC2)O[C@H]1CO,1.195254582,92760748,54644982.0,"n-[2-[(2r,5s,6r)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]cyclopropanecarboxamide"
-BRD-A18403956,Cc1cc(=O)oc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12,1.015663472,92866342,1788851.0,"4-methyl-7-[(2r,3s,4r,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one"
-ISOXICAM,Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1,0.89905,93015849,54677972.0,isoxicam
-VINPOCETINE,CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32,1.0598,93056880,443955.0,vinpocetine
-BRD-A20309731,NC[C@H]1CCN(c2ccc(Oc3ccccc3)cc2)C1,0.977708354,93101404,42257900.0,[(3r)-1-(4-phenoxyphenyl)pyrrolidin-3-yl]methanamine
-BRD-K06227368,NCC[C@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@@H](CO)O1,1.225158923,93690650,54645124.0,"n-[(2s,3r,6r)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclohexanecarboxamide"
-BRD-K95825174,OC[C@@H]1CN(CCN2CCOCC2)C[C@H](n2cnc3c(NC4CCC4)ncnc32)O1,1.041950852,93697662,49786656.0,"[(2s,6r)-6-[6-(cyclobutylamino)purin-9-yl]-4-(2-morpholin-4-ylethyl)morpholin-2-yl]methanol"
-CEFAMANDOLE SODIUM,Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1.[Na+],1.00387,94206297,23675643.0,sodium cefamandole
-BRD-K34173370,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O,0.782297804,94240312,54628338.0,"n-[[(4r,5r)-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"
-BRD-A20234588,C[C@@H](N)c1cnn(-c2ccccc2F)c1,1.117072979,94269753,25755305.0,(1r)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethanamine
-BRD-K49135458,COc1ccc(COC[C@]23N=C4SCc5ccccc5C(=O)N4[C@H](c4ccccc4O2)[C@H]3COC(=O)c2ccccc2)cc1,1.089573325,94270196,,
-BRD-K24692365,COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1cccc(OC)c1)O2,1.027130526,94397371,54627703.0,"n-[[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-n-methylbenzenesulfonamide"
-BRD-K24856012,O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2,0.947968433,94520480,54646936.0,"2-[(1s,3r,4ar,9as)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b][1]benzofuran-3-yl]-n-(1,3-benzodioxol-5-ylmethyl)acetamide"
-FlUMAZENIL,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,0.93646,94585381,3373.0,flumazenil
-BRD-K33196432,O=C(NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1,0.651098063,94595805,3755471.0,"3-benzylidene-n-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2-morpholin-4-ylcyclopentene-1-carboxamide"
-PRAZIQUANTEL,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,1.048965,94672305,4891.0,praziquantel
-FLUDARABINE PHOSPHATE,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O,1.02874,94673332,30751.0,fludarabine phosphate
-DEXAMETHASONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0.944315,94691924,5702036.0,pharmakon1600-01500231
-BRD-K94444708,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@@H]1CN(C)Cc1ccccc1,1.26506354,94739944,54626967.0,"(2r)-2-[(4s,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"
-BRD-K11940387,Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCN(C)CC4)CC[C@@H]32)c1,0.976939072,94814774,54659367.0,"2-[(3r,6as,8r,10as)-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]-1-(4-methylpiperazin-1-yl)ethanone"
-BRD-A07763468,O=C(O)CC[C@H]1CCC(=O)N1,0.972574078,94823439,7083926.0,3-[(2r)-5-oxo-2-pyrrolidinyl]propanoic acid
-BRD-K32562067,O=C(CN1CCOCC1)N[C@@H]1CC[C@@H](CCn2cc(C3CCCC3)nn2)O[C@@H]1CO,0.934453471,94926502,60192125.0,"n-[(2s,3r,6s)-6-[2-(4-cyclopentyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-morpholin-4-ylacetamide"
-BRD-K40528686,CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,0.942435915,95140199,54624000.0,"3-fluoro-n-[[(4r,5s)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylbenzamide"
-BRD-K24143942,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCc1ccc(-c2ccccc2)cc1,0.903169781,95258246,54658588.0,"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]-n-[(4-phenylphenyl)methyl]acetamide"
-BRD-K23248954,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)C(=O)c1cccnc1,0.966381305,95259906,54625800.0,"n-[[(4r,5s)-8-(3-cyanophenyl)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylpyridine-3-carboxamide"
-BRD-K09603702,Cc1ccc(/C=N/N(C)C2=NCCN2)o1,0.997481096,95424973,4063100.0,"n-methyl-n-[(5-methylfuran-2-yl)methylideneamino]-4,5-dihydro-1h-imidazol-2-amine"
-BRD-K05421407,COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1,1.117012036,95709499,54628471.0,"n-[[(4s,5s)-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-methylcyclopropanecarboxamide"
-PRASTERONE,C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O,1.092965,95811655,16759247.0,"(3s,10r,13s,14s)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one"
-SACCHARIN,O=C1NS(=O)(=O)c2ccccc21,1.05085,95838380,5143.0,saccharin
-GINKGOLIDE A,C[C@@H]1C(=O)O[C@H]2CC34[C@H]5CC(C(C)(C)C)C36[C@@H](OC(=O)[C@@H]6O)OC4(C(=O)O5)[C@]21O,0.92362,95900883,24883857.0,"(3r,6r,10r,13s,16s,17r)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione"
-BRD-K82176569,CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C,1.243786611,95980129,54631950.0,"2,2,2-trifluoro-n-[(5s,6r,9s)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide"
-BACLOFEN HYDROCHLORIDE (+/-),Cl.NCC(CC(=O)O)c1ccc(Cl)cc1,1.2292,96055930,6602720.0,baclofen hydrochloride
-BRD-K03860263,COc1ccccc1CN1C(=O)c2ccccc2[C@](Cc2ccccc2I)(C(=O)NC2CC2)[C@@H]1c1ccc(CO)cc1,0.779333028,96114238,23747903.0,"(3s,4s)-n-cyclopropyl-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-oxo-3h-isoquinoline-4-carboxamide"
-BRD-K06457057,CO[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CO,0.967800332,96154233,54649056.0,"1-[(2r)-1-hydroxypropan-2-yl]-1-[(2r,3s)-3-methoxy-2-methyl-4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butyl]-3-[4-(trifluoromethyl)phenyl]urea"
-GALANGIN TRIMETHYL ETHER,COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,0.918275,96375978,117900.0,"galangin 3,5,7-trimethyl ether"
-BRD-K52528463,COc1cccc(CNC(=O)C[C@H]2C=C[C@H](NC(=O)C3CCOCC3)[C@H](CO)O2)c1,1.059593901,96463729,54644319.0,"n-[(2r,3s,6s)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2h-pyran-3-yl]oxane-4-carboxamide"
-BRD-K85975135,O=C(N/N=C/[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccn1,1.027186441,96554752,,
-CARBARIL,CNC(=O)Oc1cccc2ccccc12,0.949055,96570023,6129.0,carbaryl
-BRD-K48476382,CN(C)C(=O)C[C@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1,1.039855309,96715498,54644687.0,"n-[(2r,3r,6r)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide"
-BRD-K20005730,CN(C)C(=O)C[C@@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1,1.055567697,96743214,54644682.0,"n-[(2s,3r,6s)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide"
-BRD-K02355299,COc1ncnc2nc[nH]c12,0.917303219,96791978,70632.0,6-methoxypurine
-BRD-K54643910,c1ccc2c(CSc3nc4ccccc4o3)cccc2c1,1.08763739,96823562,673943.0,"benzoxazole, 2-[(1-naphthalenylmethyl)thio]-"
-BRD-K29097951,C=c1[nH]/c(=C/c2cccnc2)c(=O)o1,0.947325392,96851687,91486156.0,"2-methylidene-4-(pyridin-3-ylmethylidene)-1,3-oxazolidin-5-one"
-BRD-A34482828,Cc1ccc2c(c1)C(=O)C[C@@H](c1ccc(Cl)cc1Cl)O2,1.116395376,96998136,42235797.0,"(2s)-2-(2,4-dichlorophenyl)-6-methyl-2,3-dihydrochromen-4-one"
-BRD-K97411239,CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)O1,1.049799672,97122676,54660272.0,"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-ethylacetamide"
-BRD-A52753282,CC(N)(Cc1ccc2c(c1)OCO2)C(=O)O,1.021251177,97163069,3779981.0,"2-amino-3-(benzo[d][1,3]dioxol-5-yl)-2-methylpropanoic acid"
-BRD-K88872152,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)OCc2cnnn2CCCC1=O,1.006503496,97405321,44488697.0,"1-[[(8r,9r)-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-[4-(4-methyl-1-piperazinyl)phenyl]urea"
-BRD-K40186376,O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1,0.962118131,97515795,54643052.0,"n-[(3,4-dichlorophenyl)methyl]-2-[(2r,3s,6s)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-6-yl]acetamide"
-METHOXSALEN,COc1c2occc2cc2ccc(=O)oc12,0.930275,97549743,4114.0,methoxsalen
-BRD-K09645297,COc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@H]32)cc1,0.822669577,97633033,54658171.0,"2-[(3s,6ar,8s,10ar)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-[(3,4-dichlorophenyl)methyl]acetamide"
-BRD-K22749567,Cc1ccc(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)cc1,1.169367422,97794169,709033.0,"n-(4-methylphenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide"
-PROXYPHYLLINE,CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0.957495,97926329,4977.0,proxyphylline
-BRD-K15245194,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,1.083070242,98025858,54620382.0,"n-[[(4s,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"
-BRD-K12479538,O=C1NCC2(CNC2)O1,0.973832589,98047145,105427353.0,"5-oxa-2,7-diazaspiro[3.4]octan-6-one"
-CEPHALOTHIN SODIUM,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+],0.95418,98153371,23675321.0,cephalothin sodium
-ENTECAVIR MONOHYDRATE,C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H](O)[C@H]1CO.O,1.03044,98190253,135526609.0,entecavir hydrate
-BRD-K09119156,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1,0.927764592,98565479,54629423.0,"n-[[(4r,5r)-8-[2-(4-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,1-dimethylimidazole-4-sulfonamide"
-BRD-K04135474,O=C(N[C@H]1CC[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccc2c(c1)OCO2,0.952340926,98605079,54642424.0,"n-[(2r,3s,6s)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide"
-BRD-K54739461,COC(=O)CCCCCNc1n[nH]c(=O)[nH]c1=O,0.959260253,98664466,1554798.0,"methyl 6-[(3,5-dioxo-2h-1,2,4-triazin-6-yl)amino]hexanoate"
-BRD-K94916272,COCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C,0.835188202,98688783,54623829.0,"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"
-BRD-K65381377,Cc1cc(C)c(NC(=O)[C@@H](N)Cc2ccccc2)c(Cl)c1,1.09156054,98805214,22691226.0,"(2s)-2-amino-n-(2-chloro-4,6-dimethylphenyl)-3-phenylpropanamide"
-BRD-K24601765,Clc1cccc(Cc2cn3cc(-c4ccccc4)nc3s2)c1,1.038972454,98822052,752059.0,"2-(3-chlorobenzyl)-6-phenylimidazo[2,1-b][1,3]thiazole"
-DOCUSATE SODIUM,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+],1.136895,98960802,23673837.0,docusate sodium
-BRD-K35643416,NCC[C@@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1,0.926205818,99328737,54641597.0,"1-[(2s,3r,6s)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-cyclohexylurea"
-BRD-K32931486,COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(F)cc2)O1,1.021703321,99370672,54657660.0,"(3r,6as,8r,10as)-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"
-BRD-K99569134,Nc1nc(=O)[nH]cc1Br,0.903242843,99403926,75233.0,5-bromocytosine
-BRD-K15736833,COc1ccc(Cc2nn[nH]n2)cc1,0.976624086,99424164,793264.0,5-(4-methoxy-benzyl)-2h-tetrazole
-LEVOSULPIRIDE,CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,1.01732,99559578,643497.0,(+)-sulpiride
-BRD-K43338873,Cn1c(=O)c2c(nc(N3CCOCC3)n2CCN)n(C)c1=O,1.100325646,99698922,705041.0,"7-(2-aminoethyl)-1,3-dimethyl-8-(morpholin-4-yl)-3,7-dihydro-1h-purine-2,6-dione"
-GARCINOLIC ACID,CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CCCC1C(C)(C)O[C@@]2(C/C=C(\C)C(=O)O)C(=O)O)C3=O,1.11721,99746521,6710618.0,"(4r)-4-(3-carboxybut-2-enyl)-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid"
+Name,SMILES,Mean,id,pubchem_id
+ISOXSUPRINE HYDROCHLORIDE,CC(COc1ccccc1)N[C@H](C)[C@H](O)c1ccc(O)cc1.Cl,0.800645,10009486,168312917.0
+BUCETIN,CCOc1ccc(NC(=O)CC(C)O)cc1,0.88794,10012137,14130.0
+BRD-K72842159,COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,0.896479653,10018936,54619557.0
+RETRORSINE,C/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23,0.878615,10026323,10191.0
+BRD-K63479304,COc1ccc(NC(=O)O[C@H]2[C@H](OC(=O)Nc3ccccc3-c3ccccc3)[C@H](OC(=O)Nc3ccccc3-c3ccccc3)[C@@H](OC)O[C@@H]2COC(=O)NCCCCCC(=O)NO)cc1,0.973399834,10031617,
+BRD-K53619206,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)C1,0.962604378,10056568,54659919.0
+BRD-K74782322,CCOc1nc2c(ncn2C)c(=O)n1C,1.126410128,10060805,904848.0
+BRD-K76665741,Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccc5c(c4)OCO5)CC[C@@H]32)cc1,0.973433604,10065051,54657811.0
+BRD-K88280335,CN(C)Cc1cn(CC[C@@H]2CC[C@@H](NS(=O)(=O)c3ccccc3)[C@@H](CO)O2)nn1,1.068570565,10084478,54644720.0
+BRD-K33330026,COc1cc2c(cc1OC)CN(C(=O)[C@H]1[C@@H]3C(=O)O[C@@H](c4ccccc4)[C@@H](c4ccccc4)N3[C@@H](c3ccc(O)cc3)[C@]13C(=O)Nc1ccc(C#CC4=CCCCC4)cc13)CC2,1.043219951,10084861,6729368.0
+BRD-K25541557,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1F,1.029785472,10096154,54630296.0
+BRD-K53931115,CO[C@@H](CN(C)C(=O)c1ccc2c(c1)OCO2)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1,1.00285935,10108576,54649271.0
+BRD-K14444135,CCc1c(C)[nH]c(=S)c(C#N)c1C,1.101745346,10135214,658169.0
+BENDAMUSTINE HYDROCHLORIDE,Cl.Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,0.976955,10158484,77082.0
+BRD-K50597066,O=C1c2ccccc2[C@](Cc2ccccc2I)(C(=O)NCc2ccccc2)[C@H](c2ccc(CO)cc2)N1C1CCCCC1,1.158044603,10165757,23919092.0
+ETHYL DICHLOROORSELLINATE,CCOC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O,1.03795,10173519,6710753.0
+BOLDINE,COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C,0.94046,10185945,248507.0
+BRD-K99574317,C=c1cc(C)ccc1=C1NN=C(N)O1,1.009114176,10201544,
+BRD-K29911749,N[C@@H]1CC[C@@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO,0.930425269,10211498,54639061.0
+BRD-A77483373,Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O,1.022216072,10212566,65119.0
+HYMECHROME,Cc1cc(=O)oc2cc(O)ccc12,0.824355,10236515,5280567.0
+BRD-K06261385,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1,1.035191206,10237907,54629182.0
+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)C1,1.029757836,10249326,54659923.0
+PACHYRRHIZIN,COc1cc2c(cc1-c1cc3cc4ccoc4cc3oc1=O)OCO2,0.850675,10268329,101277.0
+CETRIMONIUM BROMIDE,CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-],0.192945,10269265,5974.0
+MERBROMIN,O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg]O)c([O-])c(Br)cc12.[Na+].[Na+],0.499885,10270804,9853537.0
+BRD-K86038427,NC(=O)c1c(Cl)ncc2c1NCC2,0.94954286,10271858,5146178.0
+PHENINDIONE,O=C1c2ccccc2C(=O)C1c1ccccc1,1.11035,10280207,4760.0
+BRD-K30812092,C[C@@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)c1ccccc1,1.011602534,10280520,54639693.0
+BRD-A29676772,CS(=O)(=O)N[C@@H](C(=O)O)c1ccccc1,1.122081578,10286699,1253359.0
+BRD-K87451454,CCCCc1ccc(CC(=O)O)cc1,1.033816336,10290103,1712193.0
+BRD-A34074183,NC1=NC(=O)C[C@H](Cc2ccccc2)N1,1.051728921,10292529,
+BRD-K43021300,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCC1,0.871565671,10296864,54659361.0
+BRD-A00134384,N#C[C@H](N)c1ccc(Cl)cc1,0.998012487,10300887,28699886.0
+BRD-A28887267,C[C@@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0.954592024,10312190,158962.0
+BRD-K15786293,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0.862824437,10312638,44201521.0
+BRD-K59132451,CC(=O)Nc1ncc(CN2CCOCC2)s1,0.966277092,10319246,686432.0
+BRD-K21879553,COc1ccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#CCN(C)C)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,0.978202321,10328716,54627372.0
+BRD-K16320791,Cc1ccccc1NCC(=O)NN,0.95002025,10343370,730478.0
+BRD-A45821110,CC(C)OC(=O)[C@@H](C)Nc1n[nH]c(=O)[nH]c1=O,0.970738404,10387364,716775.0
+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,0.960375353,10387536,54622827.0
+IRETOL,COc1c(O)cc(O)cc1O,0.918485,10390940,4303263.0
+BRD-K99287425,O=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccn1,1.062476805,10392462,
+BRD-K16665088,COc1cccc(NC(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccccc4F)CC[C@H]32)c1,0.870330359,10404299,54658958.0
+BRD-K76713298,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)c1,1.012591469,10405906,54633079.0
+BRD-K50436957,CCOC(=O)c1cc(C(=O)OCC)n(C)n1,0.960265561,10418972,517746.0
+BRD-K26679995,NC(=O)Cn1c(=O)c2ccccc2n(CC(N)=O)c1=O,1.058735009,10422097,946005.0
+ALOIN,O=C1c2c(O)cccc2C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21,0.91597,10423908,9866696.0
+PIMOZIDE,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0.298735,10428746,16362.0
+BRD-K00079408,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cnccn1,0.682584103,10431697,54627490.0
+BRD-K04546974,O=C(C[C@@H]1C=C[C@H](NC(=O)c2cnccn2)[C@@H](CO)O1)NCc1ccccc1F,1.046754409,10437748,54639878.0
+THIABENDAZOLE,c1ccc2[nH]c(-c3cscn3)nc2c1,0.885715,10448790,5430.0
+CEFEPIME HYDROCHLORIDE,CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1.[Cl-],0.15218,10449735,53396293.0
+BRD-K75707803,C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccnc(N2CCOCC2)c1,0.973966208,10455415,44485754.0
+BRD-K08419385,Nc1cc(N)nc(SCCC(=O)O)n1,1.157607595,10460669,549214.0
+BRD-A64835550,CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32,1.118429719,10461115,38349142.0
+BRD-K20887536,CC(C)NC(=O)NCC[C@@H]1CC[C@H](NC(=O)CN(C)C)[C@@H](CO)O1,1.104870837,10481943,54641083.0
+BRD-K54981410,COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,1.088849438,10483478,54629569.0
+BETA-AMINOALANINE HYDROCHLORIDE,Cl.NCC(N)C(=O)O,0.8513,10496394,108638.0
+BRD-K20499395,COc1ccc(OCC(=O)NCC(=O)O)cc1,1.034386742,10518023,787614.0
+BRD-K90898132,O=C(N[C@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccccn1,1.110393618,10522993,54643412.0
+FAMPROFAZONE,CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O,1.07455,10525386,3326.0
+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)O1,0.974594232,10526081,54645966.0
+BRD-K22986903,O=C(C[C@H]1C=C[C@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)NCCN1CCCC1,1.101173136,10541847,54641565.0
+BRD-K36308515,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)COC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,0.923632044,10552272,54629824.0
+BRD-K23622991,CCNC(=O)C[C@@H]1C=C[C@H](NC(=O)C2CC2)[C@H](CO)O1,0.89461199,10556309,54641490.0
+BRD-K12861366,COc1ccc2[nH]c(=O)[nH]c(=O)c2c1,0.841497267,10558177,10330200.0
+BRD-K79362532,COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C4=CCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)c1,1.079152944,10568038,54631146.0
+"3,4',5,6,7-PENTAMETHOXYFLAVONE",COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1,1.007085,10579401,521171.0
+PRILOCAINE HYDROCHLORIDE,CCCNC(C)C(=O)Nc1ccccc1C.Cl,0.958445,10582194,92163.0
+BENAZEPRIL HYDROCHLORIDE,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O.Cl,1.040185,10604187,5362123.0
+BRD-K00039425,CN1CCN(C(=O)C[C@H]2C=C[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@@H](CO)O2)CC1,0.900947504,10604790,54642942.0
+REBAMIPIDE,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,0.800035,10642332,5042.0
+BRD-K48590501,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)NC[C@H](O)c1ccccc1,1.165804349,10657441,6730451.0
+BRD-K64079114,NCC[C@@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@H](CO)O1,0.988490608,10663067,54645127.0
+BRD-K17113070,Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NC4CCCC4)CC[C@@H]32)c1,1.004216792,10713215,54660589.0
+BRD-K38855915,O=C(O)c1cc(O)[nH]c(=O)c1,0.911232866,10717206,7425.0
+BRD-K90235679,COc1ccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(C)=O)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1,1.081634316,10719760,54627060.0
+MECYSTEINE HYDROCHLORIDE,COC(=O)C(N)CS.Cl,0.984215,10723316,21951.0
+BRD-K79132604,CC(C)NC(=O)NCC[C@H]1CC[C@H](NC(=O)CN(C)C)[C@H](CO)O1,1.037722736,10730710,54641079.0
+PYRIDOSTIGMINE BROMIDE,CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-],1.08565,10743510,7550.0
+BRD-K83180232,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc3c(c1)OCO3)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.772818455,10745290,54619821.0
+ALPRENOLOL HYDROCHLORIDE,C=CCc1ccccc1OCC(O)CNC(C)C.Cl,0.776445,10762499,66368.0
+BRD-K14844214,CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,0.916218693,10766102,54618305.0
+TETRABENAZINE ,COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2,1.02168,10793718,11634155.0
+BRD-K67827830,Cc1noc(C)c1-c1ccc(N)cc1,1.118301875,10800011,56687072.0
+BRD-K08330708,Clc1ccc(/N=C/c2ccc(Br)o2)cc1Cl,1.059424937,10806088,690979.0
+BRD-K81509470,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)cc12,1.005429374,10829902,24868986.0
+BRD-K59577960,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccc(OC)cc3)O[C@@H]1CO2,0.967190598,10833610,54655959.0
+BRD-K67780795,O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)C1CC1,1.005516083,10835860,54645146.0
+BRD-A37378114,O=C(NCc1ccncc1)C(=O)NC[C@H]1OCCN1C(=O)c1ccc(Cl)cc1,0.896572611,10857924,11887354.0
+BENURESTAT,O=C(CNC(=O)c1ccc(Cl)cc1)NO,0.95979,10859329,38000.0
+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,0.919297488,10866386,6729570.0
+BRD-K39859838,CC(C)NC(=O)N[C@@H]1C=C[C@@H](CC(=O)O)O[C@H]1CO,1.141969548,10874622,54640132.0
+BETAMETHASONE VALERATE,CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C,0.90655,10875498,6710678.0
+BRD-K39933348,Nc1nc(Cl)ncc1[N+](=O)[O-],1.123143078,10875785,74716.0
+BRD-K50792634,Cn1cnc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)Nc3ccccc3)O[C@@H]2CO)c1,0.989856944,10876551,54644617.0
+BRD-K52020312,Cc1ncc([N+](=O)[O-])n1CCO,0.917074366,10900011,4173.0
+MOEXIPRIL HYDROCHLORIDE,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O.Cl,1.05408,10912381,54889.0
+BRD-K75995033,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccccc1F,1.121197448,10920579,54622095.0
+OXEDRINE,CNCC(O)c1ccc(O)cc1,1.2768,10920823,7172.0
+BRD-K33108626,CCCCCCC#C[Si](O[C@H](c1ccccc1)c1cn([C@H](C)c2ccccc2)nn1)(C(C)C)C(C)C,0.687329692,10922775,23748777.0
+BRD-K22248154,CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCCCCCCNC(=O)CS)[C@H](c3ccc(O)cc3)N2C1=O,0.898578448,10961115,23777577.0
+TELENZEPINE HYDROCHLORIDE,Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O.Cl,0.38614,10967893,182856.0
+BRD-K98994741,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)C(=O)c1ccncc1,1.089000899,10970414,54629831.0
+BRD-K46119458,CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H]1C,0.972811346,11001245,54636607.0
+BRD-K82938112,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@H]1CN(C)S(C)(=O)=O,0.948981232,11015430,54625414.0
+BRD-K23258127,N[C@@H]1CCCN(Cc2ccncc2)[C@H]1c1ccccc1F,1.005319422,11018009,92573868.0
+BRD-K48354856,c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1,1.035725406,11018192,698960.0
+BRD-K15014948,NC[C@H]1CC[C@H](C(=O)O)CC1,0.929800352,11030289,
+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,0.905903879,11046065,54630222.0
+ETIDRONATE DISODIUM,CC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+],1.0331,11051417,23894.0
+BRD-K96258934,CCCN(C)C[C@H]1Oc2cc(C#Cc3ccc(OC)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C,0.829001738,11094921,54627054.0
+BRD-K66096637,Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)Nc3ccccc3)O[C@H]2CO)c1,1.003283355,11098758,54644666.0
+BRD-K33457030,NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0.828927764,11117004,20113674.0
+PYRANTEL PAMOATE,CN1CCCN=C1/C=C/c1cccs1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O,0.888365,11120885,31043.0
+BRD-K53416304,CC1(C)CO[C@@H](CC(=O)O)CN1,0.849507311,11135919,5311429.0
+BRD-K42519199,O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)C1CC1,0.93648439,11137517,54645147.0
+BRD-K57832986,CC(C)c1ccc2c(ccc[n+]2C)c1,0.95075173,11157879,2732906.0
+BRD-A04529732,Cn1c(=O)c2c(ncn2C[C@@H](O)COc2ccccc2)n(C)c1=O,1.172522536,11170697,6924087.0
+4'-METHOXYFLAVONE,COc1ccc(-c2cc(=O)c3ccccc3o2)cc1,0.92552,11176230,77793.0
+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,1.112673605,11184472,54623277.0
+BRD-K27809387,NC1(C#Cc2cncc(C(=O)N3CCOCC3)c2)CCCCC1,1.096150488,11191814,92426820.0
+BRD-K09012978,NC(=O)CN1CCCCCC1=O,0.822137793,11210570,870736.0
+BRD-A74507583,NC(=O)NC(=O)C[C@H]1Nc2ccccc2NC1=O,1.008039898,11213726,7066216.0
+BRD-A35300402,N[C@@H](CSCc1ccccc1Cl)C(=O)O,0.997230225,11221677,40490906.0
+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,0.907089151,11228181,54624843.0
+BRD-K50955181,CCCNS(=O)(=O)c1c[nH]c(C(=O)OC)c1,1.104382703,11228828,6625900.0
+BRD-K18420974,O=C(O)COCC(=O)Nc1cnccn1,1.087868655,11230740,2826418.0
+BERGENIN,COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O,1.0307,11232722,66065.0
+BRD-K85734737,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C(=O)Cc1ccncc1,1.079778803,11238244,54626509.0
+TERPENE HYDRATE,CC1(O)CCC(C(C)(C)O)CC1.O,1.36945,11244302,17141.0
+BRD-K26767463,CNC(=O)CN(C#N)c1nc(N(C)C)nc(N(C)C)n1,1.049686467,11256555,972830.0
+CARNOSIC ACID,CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)C1CC2,0.996655,11258289,455260.0
+BRD-K64879728,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@H]1CN(C)C(=O)CN1CCOCC1,1.212024317,11259100,54630563.0
+BRD-K20147222,CC(C)(C)NC(=O)C[n+]1cccc(/C=N/O)c1,0.945178885,11264471,4329289.0
+BRD-A13133499,CCOC(=O)[C@H](C(C)=O)[C@H]1CCS(=O)(=O)C1,1.051314256,11282219,7102185.0
+BRD-K25731144,O=C(NO)c1cccc(C(=O)N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO)c1,1.010862644,11290242,
+BRD-K89211941,Cn1c(=O)sn(-c2ccccc2)c1=O,1.063323772,11322306,2732726.0
+EXEMESTANE,C=C1CC2C(CC[C@]3(C)C(=O)CCC23)[C@@]2(C)C=CC(=O)C=C12,1.037475,11323365,16667705.0
+BRD-A05825277,CC(=O)OC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,1.058545074,11323538,990800.0
+CARBOPLATIN,N.N.O=C1O[Pt]OC(=O)C12CCC2,0.80216,11327263,10339178.0
+BRD-K84740119,O=C(COc1ccccc1)N1CCNC1=O,1.037006891,11335087,664473.0
+BRD-K32212135,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1cccc(F)c1)[C@@H](C)CO2,0.849702701,11340322,54636275.0
+OXYCLOZANIDE,O=C(Nc1cc(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1Cl,0.6813,11341486,16779.0
+ROXATIDINE ACETATE HYDROCHLORIDE,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1.Cl,0.9791,11368022,56704.0
+BRD-A01879028,O=C(NC1CCCCC1)[C@@H]1C(c2ccc(Cl)cc2)=C(S(=O)(=O)c2ccccc2)C(=O)N1Cc1ccc(-c2ccccc2)cc1,1.01260197,11373789,
+BRD-K98465548,O=C(C[C@@H]1CC[C@H](NC(=O)c2cnccn2)[C@H](CO)O1)NCc1ccccc1F,0.951167915,11379885,54640884.0
+BRD-K38411702,CS(=O)(=O)Cc1ccc(C(=O)O)cc1,0.955225797,11388637,506069.0
+ALIZARIN,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,0.995535,11398298,6293.0
+BRD-K95350479,CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)cc1,1.120400924,11403669,6621534.0
+COLFORSIN,C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)C1C(C)(C)CC[C@H](O)[C@@]12C,0.89142,11405331,5702265.0
+BRD-A27499380,Cc1ccc2[nH]cc(C[C@@H](C)N)c2c1,1.004846724,11425702,40513941.0
+BRD-K70925540,COc1cccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccccc4F)CC[C@@H]32)c1,1.008058983,11431274,54658959.0
+MEGLUTOL,CC(O)(CC(=O)O)CC(=O)O,0.903325,11452537,1662.0
+BRD-A97001135,Cn1c(N)c(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)c(=O)n(C)c1=O,1.01683225,11456894,
+KINETIN,c1coc(CNc2ncnc3[nH]cnc23)c1,1.02205,11489358,3830.0
+THEOPHYLLINE,Cn1c(=O)c2[nH]cnc2n(C)c1=O,1.033615,11492072,2153.0
+BRD-K15650036,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)Oc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2S1(=O)=O,0.855753652,11508752,54629911.0
+BRD-A00475490,CNC[C@@H](O)CS(=O)(=O)c1ccccc1,1.015958775,11510952,28280224.0
+METAXALONE,Cc1cc(C)cc(OCC2CNC(=O)O2)c1,0.9879,11522885,15459.0
+BRD-K65505970,O=C(C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccncc1,0.967676599,11546445,60185801.0
+CEFTRIAXONE SODIUM TRIHYDRATE,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1.O.O.O.[Na+].[Na+],0.76866,11551482,
+GUANFACINE HYDROCHLORIDE,Cl.NC(N)=NC(=O)Cc1c(Cl)cccc1Cl,0.81857,11562766,71401.0
+PHENYLETHYL ALCOHOL,OCCc1ccccc1,0.90114,11563268,6054.0
+ZOXAZOLAMINE,Nc1nc2cc(Cl)ccc2o1,1.1011,11569209,6103.0
+NIMESULIDE,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,0.9269,12051696,4495.0
+SULFAMONOMETHOXINE,COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,1.08195,12096187,5332.0
+BRD-K44147152,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@@H]1CN(C)Cc1ccccc1,1.012909256,12189615,54626970.0
+BRD-K12342216,COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,1.057867784,12274373,54618979.0
+BRD-A14589939,CO[C@H]1O[C@H](CO)C(=O)C(=O)[C@@H]1N,0.966582426,12315895,
+BRD-K62455331,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)N1CCOCC1,0.967996874,12403075,54657869.0
+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)cc1,0.674480641,12577986,23806196.0
+BRD-K00183292,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,1.031009643,12675744,54623366.0
+BROXALDINE,Cc1ccc2c(Br)cc(Br)c(OC(=O)c3ccccc3)c2n1,1.4158,12700973,77262.0
+BRD-K00404816,C1COC2(CN1)CNC2,1.006765574,12715300,117920930.0
+BRD-K64449381,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cccc(F)c1)[C@H](C)CO2,0.99837407,12894232,54636276.0
+BRD-K68445037,Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccc5c(c4)OCO5)CC[C@H]32)cc1,0.893243468,12968281,54657805.0
+BRD-K10013404,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)[C@H](OC(=O)/C=C/c1ccc(O)cc1)[C@@H]2C,1.084612605,12983873,163009844.0
+BRD-K22320520,COC[C@H]1CNN1C(=O)c1cc(C)oc1C,0.890283723,13003199,
+BRD-A66746621,C[C@@H](O)c1ccc2ccccc2c1,0.829489293,13141194,6976569.0
+BRD-A35990346,CC(C)C[C@H](NP(=O)(O)O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,1.060991485,13225660,
+BRD-K88493089,CN(C)CC(=O)N[C@@H]1CC[C@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO,0.987260781,13272761,54642073.0
+BRD-K51952729,CC(=O)Nc1ccc(CCN)cc1,0.894795641,13500842,12383171.0
+BRD-K35320992,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)C1CCCCC1,0.860033051,13547526,54628152.0
+BRD-K10134498,O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1,0.858526519,13611305,54638933.0
+TAZOBACTAM,C[C@]1(Cn2ccnn2)C(C(=O)O)N2C(=O)CC2S1(=O)=O,0.143915,13612821,51371314.0
+METHYL 3-DEOXY-3beta-HYDROXYANGOLENSATE,C=C1[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1C[C@H](O)C(C)(C)[C@H](CC(=O)OC)[C@]12C,1.03316,13661254,6710724.0
+NALED,COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,1.25725,13787737,4420.0
+BRD-K09528084,O=C(O)Cc1cnc[nH]1,0.980747792,14051727,96215.0
+BRD-K84803513,O=C(CCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)NO,0.937465921,14175312,139032430.0
+BRD-A35163169,COC(=O)C[C@H]1NCCNC1=O,0.994282495,14600757,6541864.0
+TOSUFLOXACIN TOLUENESULFONATE HYDRATE,Cc1ccc(S(=O)(=O)O)cc1.NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1.O,0.478375,14848323,5282468.0
+BRD-K94520238,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1Cl,0.998817561,14858818,54658821.0
+ORBIFLOXACIN,C[C@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H](C)N1,0.141715,14888711,60605.0
+AZAPERONE,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,0.875915,14988858,15443.0
+COLESEVALAM HYDROCHLORIDE (high mol wt copolymer @ 5mg/ml),CCCCCCCCCCNCCC.CCCN.CCCNCCCCCC[N+](C)(C)C.ClCC1CO1,1.0567,15443243,45114180.0
+BRD-K88385750,CN(C)C(=O)C[C@@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1,1.113869726,15492423,54638725.0
+AMINOCAPROIC ACID HYDROCHLORIDE,Cl.NCCCCCC(=O)O,0.897395,15534763,10942830.0
+BRD-K66950358,COc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@H]32)cc1,0.791428857,15615935,54658172.0
+TYROSINE HYDROCHLORIDE,Cl.NC(Cc1ccc(O)cc1)C(=O)O,1.15815,15769992,11183551.0
+BRD-K68687385,CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H]1C,1.02486229,15844790,54632174.0
+BRD-K94392066,CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc2ccccc2-c2ccccc2)[C@@H]1OC(=O)Nc1ccccc1-c1ccccc1,1.109263339,16024511,23806099.0
+ACETYL EVERNINIC ACID,COc1cc(C)c(C(=O)O)c(OC(C)=O)c1,1.24955,16120610,121219704.0
+BRD-K95215839,O=C(N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)c1ccccn1,0.810663291,16148887,
+NORETHINDRONE,C#C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@@H]4C3CC[C@@]21C,1.0654,16505898,5702093.0
+HYDROCORTISONE HEMISUCCINATE,C[C@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@@]43C)C1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,1.14885,16548781,5702069.0
+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,0.881925243,16552250,54620508.0
+BRD-A64602753,O=C1NC(=O)C(=C[C@@H]2CC=CCC2)C(=O)N1,0.956036131,16624532,6928825.0
+BRD-K00452861,O=C(NCCO)c1cc2ccccc2c(=O)s1,0.862160059,16638129,1583639.0
+HOMOSALATE,CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1,1.22355,16640462,8362.0
+PIPERIDOLATE HYDROCHLORIDE,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1.Cl,1.2797,16748368,8520.0
+TIMONACIC,O=C(O)C1CSCN1,0.9138,16788198,9934.0
+BRD-K02078984,CN(C)Cc1cn(CC[C@H]2CC[C@H](N)[C@@H](CO)O2)nn1,0.982615343,16905534,54639430.0
+BRD-K33168706,Nc1cccc(-n2cc(CCC(=O)NO)nn2)c1,1.094090655,17060654,
+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)cc12,1.172437824,17145577,24868971.0
+BRD-K05280065,CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C,1.15241213,17238073,54635754.0
+TILORONE,CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2,1.04822,17324980,5475.0
+BRD-K43880499,O=C(O)CCc1n[nH]c(=S)[nH]c1=O,0.994151246,17387173,1419129.0
+BRD-K65152509,CCc1nc2[nH]c(C)cc(=O)n2n1,0.923692069,17498039,6621836.0
+QUININE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12,0.976025,17501417,94175.0
+BRD-K57586808,c1ccc2sc(C3(N4CCCC4)CCCCC3)cc2c1,0.990753219,17560344,192370.0
+BRD-K51202492,COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1cc(F)ccc1F)O2,1.043884108,18053165,54618182.0
+ETHACRIDINE LACTATE,CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,0.92435,18128779,15789.0
+NEOMYCIN TRISULFATE,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3OC3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O,1.021625,18309096,124079494.0
+BRD-K47738867,C=C(O)C(=O)OCC,0.93370887,18397204,11228779.0
+BRD-K61920698,Cc1ccccc1NC(=N)N=C(N)N,0.926617069,18570003,7155.0
+BRD-A65147844,C=C(C)C1=NC(C)(C)C[C@H](C)O1,1.099630067,18575929,676822.0
+BRD-K34458985,CSc1cc(-c2ccc(Cl)cc2)nc(-c2cccs2)c1,1.165641543,18804820,2807729.0
+ESTRADIOL VALERATE,CCCCC(=O)O[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@@]21C,1.41295,18894590,163332.0
+BRD-K37930240,COc1ccc(C)c2c1CCCC2=O,1.019615125,18934650,282454.0
+BRD-K50608891,CN(C)Cc1cn(CC[C@H]2CC[C@@H](NC(=O)Cc3cccnc3)[C@H](CO)O2)nn1,0.937153982,19130536,54638805.0
+PRALIDOXIME CHLORIDE,C[n+]1ccccc1C=NO.[Cl-],1.1772,19244277,5797.0
+ALEURETIC ACID,O=C(O)CCCCCCCC(O)C(O)CCCCCCO,1.03213,19278828,10790.0
+BRD-K20016490,O=C(C[C@@H]1CC[C@H]2NC[C@H](O)COC[C@@H]2O1)NCCN1CCCC1,0.992675176,19282419,60191489.0
+BRD-K06608544,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccccc1F,0.864887014,19457793,54622101.0
+BRD-K01465816,CCCc1ccc2c(c1)CNCCC2,1.049595086,19467243,75366028.0
+THIOPENTAL SODIUM,CCCC(C)C1(CC)C(=O)N=C([S-])NC1=O.[Na+],1.28675,19526066,12832575.0
+BRD-K13274470,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CC2)O1)NCc1ccncc1,0.855036432,19672769,54660531.0
+BRD-K28974422,CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,0.919944812,19673996,54624125.0
+BRD-K18022616,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)N1CCOCC1,1.025990926,19904638,54658392.0
+BRD-K01211710,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCC4CC4)O[C@H](CO)[C@H]2O3)cc1,1.03973315,19949474,54646595.0
+BRD-K20997461,COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-],1.011081823,19956129,23863794.0
+AGARIC ACID,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,0.94472,20159337,12629.0
+BRD-K28984605,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NCc1ccc(Cl)c(Cl)c1,0.96633029,20185028,54660318.0
+BRD-K55478267,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)S(C)(=O)=O,0.877383467,20225131,54619014.0
+BRD-K99991405,CCSc1nnc2c(=O)[nH]c(=O)[nH]c2n1,0.885918633,20330771,6407171.0
+BRD-K15597370,Nc1ncnc(NCCN2CCOCC2)c1[N+](=O)[O-],0.971545418,20344817,2959291.0
+SULFINPYRAZONE,O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,0.963335,20506405,5342.0
+BRD-K05769123,COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N4CCOCC4)CC[C@@H]32)c1,0.893645446,20559672,54660291.0
+BRD-A46703053,NC(=O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O,0.984622248,20776172,
+BRD-K50473671,Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCn2cc(-c3cccc(/C=C/C(=O)NO)c3)nn2)cc1,0.937513609,20855530,
+BRD-K71457819,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCCC1,1.185301927,20925365,60191658.0
+BRD-K49431998,O=C(N[C@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1ccccn1,1.009830966,21257705,54643415.0
+BRD-K13645265,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)C1CCOCC1,1.056230618,21369732,54629906.0
+BRD-K86843063,COc1nonc1NC(C)=O,0.968158522,21395071,1244578.0
+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,0.535155,21483431,23423.0
+BRD-K73603485,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@H]1CN(C)C(=O)C1CCCCC1,0.903667913,21634866,54630188.0
+BRD-K30662887,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccc(F)c3)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1,0.89423007,21701185,54628165.0
+"6,2'-DIHYDROXYFLAVONE",O=c1cc(-c2ccccc2O)oc2ccc(O)cc12,1.000695,21718088,688661.0
+DIMINAZENE ACETURATE,CC(=O)NCC(=O)O.CC(=O)NCC(=O)O.N=C(N)c1ccc(/N=N/Nc2ccc(C(=N)N)cc2)cc1,1.018385,22111885,5284544.0
+BRD-K29566007,COc1ccc(COC[C@]23N=C4SCC(=O)N4[C@H](c4ccccc4O2)[C@H]3COC(=O)NCCCCCC(=O)NO)cc1,1.103507891,22432850,
+BRD-K31676340,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)O1)NCCN1CCCCC1,0.933602019,22441085,54660055.0
+BRD-A50546699,C[C@H]1C/C(=C\N(C)C)C(=O)C1=O,0.803387918,22597535,7004156.0
+BRD-K21424905,NCCc1nc2ccccc2[nH]1,0.910947929,22858846,415158.0
+BRD-A68227764,N[C@@H](Cc1ccccc1)c1ccc2c(c1)OCCO2,1.037385369,22967545,678707.0
+BRD-K28369660,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)c1,0.876140862,23142452,54659961.0
+CYCLOVERATRYLENE,COc1cc2c(cc1OC)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1C2,0.97378,23341536,273730.0
+QUININE HDROCHLORIDE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12.Cl,1.03045,23405020,12309513.0
+BRD-K94726713,Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@@H](CC(=O)NCCCN(C)C)O[C@H]1CO,0.968356563,23410092,54638426.0
+BRD-K36093959,CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C,1.171973011,23523666,54635257.0
+PIZOTYLINE MALATE,CN1CCC(=C2c3ccccc3CCc3sccc32)CC1.O=C(O)CC(O)C(=O)O,0.97537,23672413,168993.0
+BRD-K77818847,COC(CNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)OC,1.165356471,23762440,6621654.0
+HYDROCORTISONE PHOSPHATE TRIETHYLAMINE,CC12CCC(=O)C=C1CCC1C2[C@@H](O)CC2(C)C1CC[C@]2(O)C(=O)COP(=O)([O-])[O-].CC[NH+](CC)CC.CC[NH+](CC)CC,0.934,23819309,45006146.0
+BRD-K76891112,CC1=CC(C)(C)N(C(=O)/C=C/c2ccccc2)c2ccc(C)cc21,1.371201255,23834034,3799195.0
+BRD-A11731480,NC(=O)N1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C(c3ccc(CO)cc3)=C[C@H]2N(Cc2cc3c(cc2Br)OCO3)[C@@H]1C1CC1,1.007675258,23929564,
+BRD-K28699264,Clc1ccc(-c2onc3cc(-c4ccccc4)ccc23)cc1,1.098922496,23937221,3457482.0
+BRD-A98735767,C=CCOC1=N[C@@H]2[C@@H](C(=O)N(C)C(=O)N2C)N1C,1.013390778,23959080,2293130.0
+BRD-K71971817,NCCNC(=O)c1nc(-c2ccc(Br)o2)no1,1.017579408,23968336,16765310.0
+BRD-K72456857,COC(=O)c1c(CC[C@@H](CO)NC(=O)N2CCC[C@H]2Cn2cc(-c3ccccn3)nn2)oc(C(C)=O)c1C(=O)OC,0.946605704,23989042,23815255.0
+BRD-A78667922,CC(=O)O[C@@H]1[C@@H]2C[C@H]([C@@H]3C(=O)N(C)C(=O)[C@H]32)[C@H]1OC(C)=O,1.030609473,24014956,
+ATENOLOL,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,0.976655,24031907,2249.0
+BRD-K15047429,CN(C)CC(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CCC2)O[C@@H]1CO,1.125133723,24108685,54645366.0
+BRD-K07541106,C#Cc1ccc([C@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@@H](OCC)[C@@H]2CCCO)cc1,0.797860234,24131729,16187151.0
+BRD-K09455164,Nc1no[n+]([O-])c1-c1ccccc1,0.91667334,24135046,687260.0
+BRD-K56644652,O=C(Nc1ccccc1C(=O)O)c1nnc[nH]1,1.112955356,24271662,741085.0
+BRD-K35608052,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCCN1CCCCC1,0.952737136,24336108,54659687.0
+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,
+BRD-K51328880,N[C@]1(C(=O)O)C[C@H](C(=O)O)C1,1.255818026,24422435,
+BRD-K90510103,N=C(CN1CCCCC1)NO,1.112269334,24504530,2737206.0
+METFORMIN HYDROCHLORIDE,CN(C)C(=N)NC(=N)N.Cl,1.057015,24715199,14219.0
+BRD-K03919472,O=C1Nc2ccccc2Oc2cc(Sc3ccccc3)ccc21,1.145963498,24728866,672170.0
+BRD-K56476734,CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)CN2CCOCC2)C[C@@H]1C,1.01490516,24813910,54636142.0
+PICOLAMINE,NCc1cccnc1,0.909015,24843303,31018.0
+BRD-K86547467,CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)Nc3cc(Cl)cc(Cl)c3)O2)CC1,0.807037714,24850761,54659468.0
+"2',4-DIHYDROXYCHALCONE",O=C(/C=C/c1ccc(O)cc1)c1ccccc1O,0.858665,24937372,25861.0
+TRICLABENDAZOLE,CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1,0.894355,25010663,50248.0
+BRD-A85137183,C/C=C\C1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)[C@@H]2SC1,0.899837721,25017774,
+BRD-A62552418,Cc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccccn2)cc1,1.06856203,25018090,40481621.0
+PALIPERIDONE,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCC[C@H]2O,1.0929,25050313,9802545.0
+BRD-K81473089,Nc1c2c(nc3ccccc13)CCCC2,0.79136467,25208273,1935.0
+BICALUTAMIDE,CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,0.917995,25283387,2375.0
+BRD-A80399353,CC[C@@H](O)C#CCN1CCN(C)CC1,1.100646589,25356982,699308.0
+BRD-K43017882,COc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCCCN(C)C)CC[C@H]32)cc1,1.109968217,25360390,54659215.0
+BRD-K48090610,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NC1CCC1,1.090068872,25398957,54658426.0
+BRD-K84349953,CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@H](C)N(C(=O)Nc2c(C)noc2C)C[C@@H]1C,0.812290459,25480735,54636520.0
+DEHYDRODEGUELIN,COc1cc2c(cc1OC)-c1c(oc3c4c(ccc3c1=O)OC(C)(C)C=C4)CO2,1.1464,25498093,3083803.0
+BRD-K79799613,COCCCNC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c1ccc(CO)cc1I,1.088142579,25562476,23863763.0
+BRD-K88192843,O=C(O)CCNC(=O)c1cncc(O)c1,0.916663476,25663579,770225.0
+THEAFLAVIN,O=c1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@@H]3O)cc(O)c(O)c12,0.8697,25722954,44610426.0
+BRD-K88520823,COc1cccc(-c2cn(CC[C@H]3CC[C@@H](NS(=O)(=O)c4ccccc4Cl)[C@@H](CO)O3)nn2)c1,0.984054229,25896284,54641662.0
+BRD-K91914815,COc1ccc(-n2c(C)cc(CN)c2C)cc1,0.878412849,25897151,20983279.0
+BRD-K19450426,Cn1c(=O)c2c(nc(NCCN)n2C)n(C)c1=O,0.945969942,25949487,2978348.0
+BRD-K62221994,CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)c2c1=O,0.972372051,25991242,9874838.0
+BRD-A49714247,C[C@@]12CC[C@@](C)(O1)[C@@H](C(=O)O)[C@H]2C(=O)O,0.99749621,25991541,3065935.0
+BRD-K68558540,O=C(CN1CCOCC1)NCC[C@H]1CC[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1,0.970697238,26033948,54640461.0
+ROCCELLIC ACID,CCCCCCCCCCCC[C@H](C(=O)O)[C@@H](C)C(=O)O,1.097555,26129664,6708631.0
+PUTRESCINE DIHYDROCHLORIDE,Cl.Cl.NCCCCN,1.03177,26132440,9532.0
+TELMISARTAN,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,1.03025,26136560,65999.0
+BRD-K26291134,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(Br)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,0.953550153,26181281,54619497.0
+BRD-K16636143,CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1,0.900792042,26400561,54649316.0
+GALLAMINE TRIETHIODIDE,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC.[I-].[I-].[I-],0.990625,26451411,6172.0
+BRD-K18824214,N=C(N)/N=C(\N)Nc1ccc(Cl)cc1,0.792715475,26800155,19933.0
+BRD-K09987798,Cc1cnc2c(c1NCCN(C)C)c(=O)n(C)c(=O)n2C,0.96378543,26917868,30607196.0
+BRD-K77986519,COC(=O)CNC(=O)C(=O)OC,1.118549511,27079339,560326.0
+BRD-K43598155,CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H]1C,1.022949213,27161438,54636616.0
+BRD-K64722080,CN(C)CCCNC(=O)C[C@H]1C=C[C@H](NC(=O)Cc2cccnc2)[C@H](CO)O1,0.950751981,27189103,54640761.0
+DICLOFENAC SODIUM,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+],1.02978,27268958,5018304.0
+BRD-K95965191,COCC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C,1.013217693,27802654,54624555.0
+BRD-K17686770,C[C@H](NC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1)c1ccccc1,0.754410576,27922349,54646234.0
+BRD-K49191121,COCCc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0.940856553,28000024,13282413.0
+BRD-K53386431,CCc1c(C(=O)OC)nnn1-c1nonc1N,1.042540813,28039075,1279476.0
+BRD-K94719972,Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)NCCc3ccccc3)CC[C@@H]21,0.868806643,28319492,54658551.0
+BRD-A58684788,Nc1cnn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](O)[C@@H]2O)c(=O)n1,1.114777373,28365573,99792269.0
+BRD-K65899067,Cc1sc(/N=C/c2ccc(Cl)c(Cl)c2)c(C#N)c1C,0.924890055,28413367,687881.0
+AGMATINE SULFATE,N=C(N)NCCCCN.O=S(=O)(O)O,1.00557,28444942,2794990.0
+ABIRATERONE,C[C@]12CCC3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)C1CC=C2c1cccnc1,1.0402,28740771,118618017.0
+BRD-K86594381,COC(=O)[C@@H](NC(=O)Cn1cc(CCC(=O)NO)nn1)c1ccccc1,1.02926985,28763761,
+APIGENIN,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0.947295,29084026,5280443.0
+BRD-K67084725,C=C(C)CNc1nc(-c2ccccc2)c(-c2ccccc2)s1,1.279834775,29115538,741816.0
+BRD-K82202893,N[C@H](CC(=O)O)C(=O)O,1.153975964,29264666,83887.0
+BRD-K32784746,COC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C,1.075839361,29594982,6623888.0
+BRD-K16724320,Cc1c(/C=N/c2ccc(C(C)C)cc2)sc2ccccc12,1.000254797,29665433,2824292.0
+BRD-K54476947,CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(Cc2ccc(-c3ccccn3)cc2)C[C@H]1C,1.111847889,29696447,54633695.0
+TRIENTINE HYDROCHLORIDE,Cl.Cl.NCCNCCNCCN,1.0849,29759321,71433.0
+DEXAMETHASONE SODIUM PHOSPHATE,C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+],1.10295,29843346,5702037.0
+BRD-K80117334,CCOC(=O)Nc1ccc(C)s1,0.964959761,29895493,716046.0
+BRD-A77238106,O=C(NCCCN1CCOCC1)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2,1.183718771,30086059,
+BRD-A33600050,CC(C)N1C(=O)NC(=O)[C@@H]1CC(=O)O,1.123612317,30241093,40917788.0
+BRD-K22662435,Nc1nc(=O)c2ncn(COC(CO)CO)c2[nH]1,0.967627414,30319434,135398740.0
+EMTRICITABINE,Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F,1.01031,30339639,60877.0
+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)cc1,0.903390326,30474634,54626445.0
+BRD-K54013019,Cc1ccc2nc(-c3ccc(/N=C\c4ccc[nH]4)cc3)sc2c1,1.1325788,30554990,692535.0
+BRD-K78522157,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(F)c2)O1)NCCCN1CCOCC1,0.902602586,30576723,54659419.0
+BRD-K15259298,CN(C)Cc1cn(CC[C@@H]2CC[C@H](N)[C@H](CO)O2)nn1,1.008153369,30688481,54639429.0
+IDAZOXAN HYDROCHLORIDE,Cl.c1ccc2c(c1)OCC(C1=NCCN1)O2,1.18975,30763926,154494.0
+NICERGOLINE,CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13,1.09005,31332097,34040.0
+VALETHAMATE BROMIDE,CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1.[Br-],1.4435,31475358,7010.0
+CELLOBIOSE (D[+]),OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,1.01547,31484248,441014.0
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+TERAZOSIN HYDROCHLORIDE,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC.Cl,1.0607,43274569,44383.0
+BRD-K69809453,COc1cccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(=O)c2ccccn2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1,1.135485678,43354944,54630352.0
+PLUMBAGIN,CC1=CC(=O)c2c(O)cccc2C1=O,0.72846,43375785,10205.0
+BRD-A68475318,Cc1o[nH]c(=O)c1CC[C@@H](N)C(=O)O,0.978355901,43492561,10774389.0
+BRD-K81727894,COC(=O)NCCOc1nc(N(C)C)nc(N(C)C)n1,0.914943714,43529979,2185926.0
+BRD-K55859124,COCCNC(=O)C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](CO)O1,1.059187251,43570269,54641649.0
+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,
+DIENESTROL,C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1,0.89807,44220836,3049.0
+BRD-K64176200,COc1ccc(CCN2C(=O)[C@@]3(Cc4ccccc42)c2ccccc2C(=O)N(Cc2ccccc2)[C@H]3c2ccc(COC(=O)NCCCCCC(=O)NO)cc2)cc1,0.900061847,44224509,
+BRD-K37749127,COc1ccc(NC(=O)N(C)C[C@H]2Oc3cc(C#CCN(C)C)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0.840101634,44549326,54627366.0
+BRD-K60305584,c1ccc(Oc2cccc(Oc3ccccc3)c2)cc1,0.883814344,44620624,76911.0
+BRD-K07952336,CCSC(=O)NC1CCCCC1,1.014307678,44660496,161751.0
+BRD-K81582684,CC(C)C[C@@](O)(CC(=O)O)C(=O)O,1.019379505,44670973,18641728.0
+BRD-A71509333,O=C(O)[C@H]1NC(=O)[C@@H]1Cc1ccccc1,1.082860602,44881794,670462.0
+BRD-K93472824,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#Cc4ccc(OC)cc4)ccc31)[C@H](C(=O)N1CCc3cc(OC)c(OC)cc3C1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(OCCO)cc1,1.038380523,44908730,6731086.0
+BRD-K99784412,COc1ccc(CCNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1,0.971400061,44986123,7196387.0
+BRD-K82364303,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1,0.884073476,45016893,54659431.0
+BRD-K89125793,CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,0.993910104,45078859,5479.0
+CHOLESTAN-3-ONE,CC(C)CCCC(C)C1CCC2C3CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C,0.981005,45203194,6710656.0
+BRD-K40601934,COc1cccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NC3CCC3)O[C@H]2CO)c1,1.023928372,45410937,54642357.0
+BRD-K92980392,Cc1ccc(S[C@]2(C(=O)NCc3ccccc3)CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c2ccc(CO)cc2I)cc1,0.992620367,45595924,23947022.0
+ALTHIAZIDE,C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,1.08636,45659966,2122.0
+BRD-A21343128,COCCCNC(=O)C[C@H]1SC(=N)NC1=O,1.034963097,45802453,7455838.0
+BRD-K18123369,O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NC(=O)Nc2ccccc2)[C@H](CO)O1,0.897406794,45816397,54642142.0
+BRD-K62130095,COCC(=O)N[C@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@@H]1CO,0.995285204,45934148,54639074.0
+alpha-LAPACHONE,CC1(C)CCC2=C(O1)C(=O)c1ccccc1C2=O,0.947645,46068063,72732.0
+BRD-K71518993,CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C)OC1=O,1.158239386,46404124,127157.0
+BRD-K48441139,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)N1CCOCC1,0.997716118,46621972,54658430.0
+BRD-K33899308,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1,1.009155861,46641041,54625028.0
+BRD-K92973148,Cc1ccc(CCSc2ccc(Cl)c(Cl)c2)cn1,0.81563147,46781400,671748.0
+BRD-K66168354,COCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(OC)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,0.974619155,46892958,54626458.0
+NALOXONE HYDROCHLORIDE,C=CCN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl,1.0801,46973746,73440753.0
+ACRIFLAVINIUM HYDROCHLORIDE,C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-],0.38883,47022595,6842.0
+"7,4'-DIMETHOXYISOFLAVONE",COc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1,1.06975,47204347,136419.0
+BRD-K28369096,[N-]=[N+]=Nc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(CCS(=O)(=O)c1ccccc1)C(=O)N1CCCCC1,1.151729928,47277645,23863212.0
+BRD-A75727110,C=c1ccc(S(=O)(=O)NC[C@@H](C)O)cc1=C1NN=C2c3ccccc3C(C)=NN21,1.237062978,47326105,
+BRD-K80922451,O=S(=O)(NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2)[C@H](CO)O1)c1cccc(F)c1,0.99623105,47438660,54641720.0
+LETROZOLE,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,1.0558,47453898,3902.0
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+BRD-A15578230,CCOC(=O)[C@H]1CSCCN1,0.981615614,47571160,7127793.0
+OXICONAZOLE NITRATE,Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O,0.922305,47596851,47316.0
+BRD-K77291730,COCCNC(=O)C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](CO)O1,1.024597875,47634650,54641647.0
+SULBENTINE,S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1,1.2786,47671920,67686.0
+BRD-K04513994,CN1CCN(C(=O)C[C@H]2C=C[C@@H](NC(=O)Cc3ccccn3)[C@H](CO)O2)CC1,1.051504814,47866182,54640794.0
+GALANTAMINE,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,1.0325,47892569,9651.0
+AMYGDALIN,N#CC(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,1.005735,48014585,34751.0
+BRD-K12946114,Cc1cc([N+](=O)[O-])nn1CC(=O)N1CCOCC1,0.97448643,48065834,674776.0
+BRD-K10713086,O=C(C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NC1CCC1,0.950905118,48090149,54645375.0
+BRD-K49614481,COc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@@H]2CO)cc1,1.006246927,48126494,54642970.0
+BRD-K05026864,COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1,0.973148269,48153974,54642119.0
+SILIBININ,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,1.01235,48180996,31553.0
+BRD-K50330608,Nc1ccc(-n2nn[nH]c2=S)cc1,1.011295028,48239235,4192542.0
+HELENINE,C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12,1.09275,48468758,72724.0
+METHYCLOTHIAZIDE,CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,0.964145,48581852,4121.0
+BRD-K41136094,Cc1ccccc1-c1ncc(-c2ccc(Br)cc2)o1,0.824988626,48657132,2798249.0
+BRD-K03866806,NC1CCN(C(=O)c2c[nH]c3ccccc23)CC1,0.887273448,48796940,43556225.0
+BRD-K24908932,Brc1ccc(-c2cc3n(c2)CCc2ccccc2-3)cc1,1.153588225,48807166,778929.0
+PAROXETINE HYDROCHLORIDE,Cl.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1,1.2208,48940990,62878.0
+BRD-K94097136,Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCC3CC3)O[C@@H]2CO)c1,0.817793193,49091219,54644960.0
+BRD-K43944659,O=C1N[C@H](Cc2c[nH]c3ccccc23)COC(=O)[C@@H](Cc2ccc(F)cc2)CCC=CC[C@@H]1CC(=O)N(CCO)Cc1ccccc1,1.029219235,49222176,
+BRD-K13077094,COC(=O)c1c2oc(c1C(=O)OC)C(=O)N[C@@H](Cc1ccccc1)Cn1cc(nn1)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)N[C@@H](CO)CCc1oc(c(C(=O)OC)c1C(=O)OC)C(=O)N[C@@H](Cc1ccccc1)Cn1cc(nn1)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)N[C@@H](CO)CC2,0.924545566,49370779,44511178.0
+BRD-K47690382,NCc1ccccc1Sc1ccccc1CO,0.816035408,49406392,43961.0
+BRD-K39088484,C[C@@H]1COC(=O)N1,1.035850133,49474939,2734858.0
+BRD-K33937984,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1,1.080218502,49505751,44537778.0
+BRD-K88646909,COC(=O)C1=CCCN(C)C1,1.133488936,49627369,2230.0
+BRD-K66934966,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2ncc(C#Cc3ccccc3F)cc2C1=O,1.050460943,50143304,54623541.0
+BRD-K09967646,COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCN(C)CC2)O[C@H]1CO,1.016398164,50386377,54643906.0
+BRD-K30400965,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2,1.202557795,50674169,44506020.0
+BRD-K05215369,CCCC1CCC(c2ccc(OC(=O)c3cccnc3)cc2)CC1,1.22791046,50703640,3989860.0
+TRAZODONE HYDROCHLORIDE,Cl.O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,0.830455,50769200,62935.0
+BRD-K17323099,CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NC1CCCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.01118693,50951529,54620943.0
+BRD-K50093076,Cc1ccccc1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C,1.154115643,51029616,44537763.0
+NILUTAMIDE,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,0.89527,51112026,4493.0
+BRD-K93733148,Cn1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(=O)n(C)c1=O,1.101479281,51151394,7161890.0
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+BRD-K08843347,COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(OC)cc3)ccc2OC[C@@H]1C,1.184481061,51381867,54635573.0
+BRD-K94768053,Cc1cc(SCc2ccc(F)cc2)c(C)cc1Cl,0.939972717,51405649,2732444.0
+SERTRALINE HYDROCHLORIDE,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl,0.141465,51411692,63009.0
+BRD-K70156753,COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCNC(=O)CN3CCOCC3)O[C@@H]2CO)cc1,1.00590545,51411873,54641806.0
+BRD-K46676141,Nc1nnnn1CC(=O)OCC(=O)Nc1ccccc1,0.869189923,51495230,674446.0
+BRD-A52394261,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,1.006920409,51621244,21706.0
+BRD-K96700333,CCCc1cc(=O)nc(SCC(N)=O)[nH]1,0.86443663,51632305,135415403.0
+BRD-K44177770,O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccncn1,1.068296267,51691103,54643285.0
+OROTIC ACID,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,0.87723,51779780,967.0
+FISSINOLIDE,COC(=O)C[C@H]1C(C)(C)[C@@H](OC(C)=O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O,0.975315,51921634,6708523.0
+BRD-K99257160,N#CNC1=NCN(CCN2CCOCC2)CN1,0.989706262,52075175,944328.0
+ISOGINKGETIN,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1,1.012975,52458925,5318569.0
+BRD-K21012065,NS(=O)(=O)c1ncn(Cc2ccccc2)n1,0.8047468,52558542,594055.0
+BRD-K68020597,COc1oc(C(=O)NC2CCCCC2)c(-c2ccc(Cl)cc2)c1S(=O)(=O)c1ccc2c(c1)OCCO2,1.20606115,52801348,
+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,0.980232864,52862054,38347624.0
+METHYL ORSELLINATE,COC(=O)c1c(C)cc(O)cc1O,0.90929,52966225,76658.0
+RIFAXIMIN,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)C(O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,0.13948,53033129,6710764.0
+BRD-K24855614,C[C@@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1,0.898439895,53073048,54637722.0
+BRD-K20748994,O=C(C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCCN1CCOCC1,0.969013784,53155613,54641658.0
+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)Cc1ccccn1,1.099849623,53211303,54620233.0
+BRD-K85893410,CCCNC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)NCCCN3CCOCC3)CC[C@@H]21,1.192912828,53237574,54658381.0
+BRD-K01959328,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C,1.095369434,53298454,54626633.0
+BRD-A75576306,CC(C)(C)C(=O)C[C@@H](Nc1ccccc1)c1ccc(Cl)cc1,1.099619172,53393412,6923769.0
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+BRD-K54859659,CC(C)CNc1nc(=O)cn[nH]1,0.986893936,53473443,135816276.0
+GENTAMICIN SULFATE,CNC(C)[C@@H]1CC[C@@H](N)[C@@H](OC2[C@@H](N)C[C@@H](N)[C@H](OC3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1.O=S(=O)(O)O,0.605245,53558355,5702059.0
+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)cc1,1.186806715,53623527,54649143.0
+BRD-K84840693,O=C(NCCN1CCOCC1)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1,0.802900511,53651546,24868614.0
+BRD-K19800225,C[C@@H](NC(=O)C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,1.061995949,53828532,54640504.0
+INDOLE-3-CARBINOL,OCc1c[nH]c2ccccc12,0.92298,54034316,3712.0
+BRD-K48605526,Clc1ccc2sc(Sc3ccccc3)nc2c1,0.983989581,54266209,2807405.0
+BRD-K22371574,CN(C)S(=O)(=O)Nc1cccc(N)c1,0.647468056,54525440,556821.0
+BRD-K86312916,C[C@@H]1COCS(=O)(=O)N1,1.211076855,54635363,169449031.0
+DIMETHYLCAFFEIC ACID,COc1ccc(/C=C/C(=O)O)cc1OC,1.050315,54677079,16848.0
+BRD-K81779733,CN(C)CCCNC(=O)C[C@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1,1.130311262,54702424,54639773.0
+BRD-K85036455,CCS(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1,1.056699902,54940929,54642561.0
+BRD-K89162199,O=C(O)C[C@H]1C=C[C@@H](NC(=O)c2ccncc2)[C@H](CO)O1,0.948583857,55045170,54641322.0
+PHTHALYLSULFACETAMIDE,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1,0.969025,55108940,8574.0
+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,1.099847482,55251406,54618692.0
+BRD-K98208660,c1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)cc1,0.93937534,55326863,2816916.0
+TIGECYCLINE,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(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,0.996055,55557908,
+APOCYNIN,COc1cc(C(C)=O)ccc1O,0.91121,55627907,2214.0
+BRD-K14987690,Cc1[nH]c2ncnn2c(=O)c1CCC(=O)O,1.143526689,55674035,6485513.0
+BRD-K46010162,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2F)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O,1.024568983,55679965,54625204.0
+BRD-K09044665,Cc1cc([N+](=O)[O-])cnc1N1CCNCC1,0.969263118,55680184,56687060.0
+PYRITHIONE ZINC,[O-][n+]1ccccc1S[Zn]Sc1cccc[n+]1[O-],0.150505,55714748,26041.0
+BRD-K30261843,C[C@H]1[C@@H](OC(=O)/C=C/c2ccc(O)cc2)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,0.979242476,55775257,162897527.0
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+BRD-K20064720,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCOCC2)Oc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2S1(=O)=O,0.985063675,56352090,54629907.0
+BRD-K21396456,CCc1ccc(NC(=N)N=C(N)N)cc1,0.986927848,56374342,2725595.0
+BRD-K66041631,CC[C@@H](O)CNNC(=O)OC(C)(C)C,1.217322559,56403858,
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+BRD-K45012248,Cc1cc2c(cc1C)N=C(C(F)(F)F)CC(c1cccs1)=N2,0.921832158,56531976,950882.0
+BRD-K38748465,CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)C1CCOCC1)[C@@H](C)CO2,0.889857555,56752704,54636206.0
+BRD-K98446726,Cn1ccnc1N1CCNCC1,1.022038051,56835135,21189008.0
+BRD-K46189435,COc1ccc(OCCC(=O)NN)cc1,1.01040138,56882342,2803283.0
+BRD-K49310131,N#CCN(CC#N)C(=O)c1ccco1,0.862016595,56962947,669411.0
+BRD-K52506715,CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3Cc3ccc(Oc4ccccc4)cc3)O2)CC1,0.95827555,57189359,54659594.0
+BRD-K72383721,COc1ccccc1CN1C(=O)c2ccccc2[C@@]2(Cc3ccccc3N(C3CC3)C2=O)[C@@H]1c1ccc(CO)cc1,0.915068119,57317669,24058230.0
+"trans,trans-FARNESOL",CC(C)=CCC/C(C)=C/CC/C(C)=C/CO,0.586675,57586398,3327.0
+BRD-K15020650,NC(=S)CS(=O)(=O)c1ccccn1,1.017085466,57604340,2744016.0
+BRD-K77011734,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)NCc1ccccc1F,0.790645836,57735126,54658302.0
+NALTREXONE HYDROCHLORIDE,Cl.O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5,0.962985,57869879,52946029.0
+BRD-K47334967,O/N=C/c1ccc2ccccc2c1,0.81189949,57878375,592789.0
+BRD-K86114929,COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1,0.663312814,57986750,54629271.0
+ISOSORBIDE MONONITRATE,O=[N+]([O-])O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12,0.997585,58006559,27661.0
+DIIODOTYROSINE DIHYDRATE,NC(Cc1cc(I)c(O)c(I)c1)C(=O)O.O.O,1.2037,58007682,18505242.0
+ATAZANAVIR SULFATE,COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C.O=S(=O)(O)O,0.82596,58131208,158550.0
+PYRIPROXYFEN,CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,1.2227,58195732,91753.0
+BRD-K37309658,C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]12C(=O)N(c1ccccc1)c1ccccc12,0.845526786,58209736,23749455.0
+BRD-K87757093,O=c1nc(NCc2ccco2)cc[nH]1,0.966066578,58227083,666825.0
+FLUCYTOSINE,Nc1nc(=O)[nH]cc1F,0.98714,58248513,3366.0
+BRD-A22111484,CC[C@@H](Sc1n[nH]c(=O)[nH]c1=O)C(=O)O,0.854347065,58264128,1385858.0
+BRD-A52564965,CCO[C@H]1CC(C)(C)NC(=S)N1,1.03153197,58302787,685373.0
+BRD-K74341727,COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(F)cc2)O1,1.009633974,58388425,54657655.0
+BRD-A89010965,C[C@@H](N)Cc1ccco1,0.776267102,58430184,7061613.0
+BRD-A68723632,C[C@@]1(c2cccs2)CC(c2cccs2)=Nc2ccccc2N1,0.908088398,59002520,799872.0
+ZIDOVUDINE [AZT],Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O,1.09705,59047210,5726.0
+BRD-K64421712,C=CCOc1nc(NCC)nc(N(C)C)n1,0.903914449,59244443,2055870.0
+CIPROFLOXACIN,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,0.169545,59856225,2764.0
+MITOXANTRONE HYDROCHLORIDE,Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,1.9564,59994145,51082.0
+BRD-K73255532,CN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1,1.10430023,60136993,671220.0
+3-beta-ACETOXYALLOPREG-16-EN-20-ONE,CC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(C(C)=O)=CC[C@H]4C3CC[C@H]2C1,1.22065,60392242,168314516.0
+BRD-K77528000,Cc1ccc(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1,0.886563737,60470171,2742406.0
+BRD-K12520625,C(=C/c1ccncc1)\c1ccncc1,0.880254951,60476280,83382.0
+BRD-K94831826,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,1.04921082,60599104,54636537.0
+NIALAMIDE,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,1.07275,60648961,4472.0
+ADENINE,Nc1ncnc2[nH]cnc12,0.932165,60826595,190.0
+BRD-K21050651,COc1ccc(-c2ccccn2)cc1,0.889383113,61090395,220239.0
+BRD-K28389433,COC(=O)c1c2oc(c1C(=O)OC)C(=O)N[C@@H](Cc1ccccc1)Cn1cc(nn1)[C@@H](Cc1ccccc1)NC(=O)N[C@H](COC(=O)NCCCCCC(=O)NO)CCc1oc(c(C(=O)OC)c1C(=O)OC)C(=O)N[C@@H](Cc1ccccc1)Cn1cc(nn1)[C@@H](Cc1ccccc1)NC(=O)N[C@H](COC(=O)NCCCCCC(=O)NO)CC2,0.992180869,61140563,
+DICUMAROL,O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O,1.05375,61468552,54676038.0
+PHENYTOIN SODIUM,O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1.[Na+],1.02139,61793791,657302.0
+BRD-K85279900,CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H]1C,0.950744596,61848486,54636617.0
+CHOLECALCIFEROL,C=C1CC[C@H](O)C/C1=C/C=C1\CCCC2(C)C1CCC2C(C)CCCC(C)C,1.34005,62139221,6708595.0
+BRD-K38165211,CCOC(=O)CC1(C)NNC(=S)NN1,0.947173726,62283756,753006.0
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+DIPTERYXIN,COc1ccc(-c2coc3c(O)c(O)c(OC)cc3c2=O)cc1,1.03885,62469544,44257265.0
+CRYPTOTANSHINONE,C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C,1.071415,62568718,160254.0
+ERDOSTEINE,O=C(O)CSCC(=O)NC1CCSC1=O,0.98119,62598162,65632.0
+BRD-K74818237,C#CCN([C@@H](Cc1ccccc1)C(=O)OC)[C@H](/C=C/C1CC1)[C@@H](O)CCn1cc(CCC(=O)NO)nn1,1.069370591,62645473,
+BRD-K20197062,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,0.932123176,62772926,44488016.0
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+BRD-A72352402,COC(=O)C(CCCN1C(=O)c2ccccc2C1=O)(NC(C)=O)c1nn[nH]n1,1.01442472,62984034,2853384.0
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+METHSUXIMIDE,CN1C(=O)CC(C)(c2ccccc2)C1=O,0.961875,63118944,6476.0
+NORETHYNODREL,C#C[C@]1(O)CCC2C3CCC4=C(CCC(=O)C4)C3CC[C@@]21C,1.0416,63171864,5702095.0
+BRD-K44207621,CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H](C)N(Cc2ccccc2C(=O)O)C[C@@H]1C,0.999831261,63212887,54636695.0
+BRD-K95391802,CCCC12CNCC(C)(CNC1)C2=O,1.046414713,63396391,756627.0
+PROCAINE HYDROCHLORIDE,CCN(CC)CCOC(=O)c1ccc(N)cc1.Cl,1.048425,63414308,5795.0
+BRD-A98723753,O=C(O)[C@H]1CCCNC1,0.984122829,63548307,6575388.0
+BORNYL ACETATE,CC(=O)OC1CC2CCC1(C)C2(C)C,1.15205,63640824,6448.0
+BRD-K45076286,O=C(C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NC1CCCCC1,1.063374,63772102,54640384.0
+BRD-K12266212,COC(=O)c1cn(-c2cccc(N)c2)nn1,1.088352656,63851775,23760093.0
+DACARBAZINE,CN(C)/N=N/c1[nH]cnc1C(N)=O,0.155435,63912587,2942.0
+BRD-K34298879,CC(=O)N[C@H]1[C@H](Oc2nc3cc(C)ccc3o2)O[C@H](CO)[C@@H](O)[C@@H]1O,1.077800182,63984898,6623621.0
+BRD-K41702783,CCCCc1cc(CCCC)n2nc(-c3ccccc3)cc2n1,1.01183617,64086315,614102.0
+BRD-K76760292,COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1,0.945414562,64203720,54658284.0
+BRD-K29096519,O=C(N[C@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccc2c(c1)OCO2,1.309339873,64258058,54643675.0
+DECOQUINATE [5mM],CCCCCCCCCCOc1cc2c(O)c(C(=O)OCC)cnc2cc1OCC,1.49235,64382489,29112.0
+BRD-A73099947,c1ccc([C@@H]2Oc3ccccc3[C@@H]3Oc4ccccc4C[C@@H]23)cc1,1.177943176,64427013,6977965.0
+BRD-K37949327,CC(O)(P(=O)(O)O)P(=O)(O)O,1.049996465,64548714,3305.0
+BRD-K95183568,CCCCn1c(SCC(N)=O)nc2c1c(=O)n(C)c(=O)n2C,1.128655773,64624319,2913236.0
+PHENACEMIDE,NC(=O)NC(=O)Cc1ccccc1,1.007345,64653388,4753.0
+ZAPRINAST,CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1,1.007025,65072741,135399235.0
+BRD-K97596373,CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3S(=O)(=O)c3cccc(Cl)c3)O2)CC1,0.970433434,65135515,54659634.0
+BRD-K14379200,NC1=NCCN1CC(=O)O,0.994715564,65406938,2896.0
+BRD-K13543055,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1OC)[C@@H](C)CO2,0.916532669,65522874,54633752.0
+TOLAZAMIDE,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,0.977075,66041055,5503.0
+THIORIDAZINE HYDROCHLORIDE,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl,0.90072,66403252,66062.0
+BRD-K62369921,O=C(CN1CCOCC1)N[C@H]1CC[C@@H](CCNC(=O)Nc2cc(F)ccc2F)O[C@H]1CO,0.829423515,66435542,54639984.0
+BRD-K49059032,C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.064616504,66518887,54622420.0
+BRD-K68444709,CC(C)C[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCCCCNC(=O)CS)[C@@H](c3cccc(OCCO)c3)N2C1=O,1.089268851,66575635,23863722.0
+LANOSTEROL ACETATE,CC(=O)O[C@H]1CCC2(C)C3=C(CCC2C1(C)C)[C@]1(C)CCC(C(C)CCC=C(C)C)[C@@]1(C)CC3,0.9034,66988158,6710750.0
+BRD-K60780047,[N-]=[N+]=Nc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(CCS(=O)(=O)c1ccccc1)C(=O)NCc1ccccc1,1.009748618,67078031,23863758.0
+CHRYSAROBIN,Cc1cc(O)c2c(c1)Cc1cccc(O)c1C2=O,0.897825,67109982,68111.0
+BRD-K72572420,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccn1,0.912761589,67263079,54626986.0
+BRD-K46541614,O=S(=O)(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(Cl)c2)[C@@H](CO)O1)c1cccc(F)c1,0.969162406,67331805,54641721.0
+BRD-A24239901,Cc1cc(NC(=O)C(=O)NC[C@H]2CCCO2)n(-c2nc(=O)cc(C)[nH]2)n1,1.093114996,67362151,136902191.0
+DICYCLOHEXYLUREA,O=C(NC1CCCCC1)NC1CCCCC1,0.999185,67551391,4277.0
+BENZOYL PEROXIDE,O=C(OOC(=O)c1ccccc1)c1ccccc1,0.97416,67677248,7187.0
+BRD-K80230643,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)cc12,1.37348314,67755840,24086271.0
+BUCLADESINE SODIUM,CCCC(=O)Nc1ncnc2c1ncn2C1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1OC(=O)CCC.[Na+],1.2147,67825876,168313055.0
+BRD-K64029346,COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CCCN3CCOCC3)c2=N)cc1,0.897715254,67908103,4264319.0
+CARBENICILLIN DISODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+],0.992415,68060924,20933.0
+BRD-K66437238,CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cccs1)O2,1.037071509,68564029,54627183.0
+MITOTANE,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,0.859135,68663062,4211.0
+BRD-K01045229,COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(-c4ccccc4OC)nn3)O[C@H]2CO)c1,0.871698205,68707831,54640400.0
+FLUORESCEIN,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,1.01435,68866473,16850.0
+STAVUDINE,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,0.951695,69031844,18283.0
+BRD-K47792093,COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCNC(=O)CN3CCOCC3)O[C@@H]2CO)cc1,0.909517324,69295149,54641811.0
+SIROLIMUS,COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)/C=C(\C)C(O)C(OC)C(=O)C(C)CC(C)/C=C/C=C/C=C/1C,1.015955,69332028,5040.0
+BRD-K43952157,Clc1ccc(/C=C/c2nc3cccc4cccc([nH]2)c43)cc1,1.099089566,69410892,750291.0
+BRD-K41613021,O=C(O)c1ccc2nc(O)c(=O)[nH]c2c1,0.997623306,69521403,84211.0
+BRD-K37272879,O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1,1.056846363,69648488,54643360.0
+BRD-K28675840,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)cc12,1.269695942,69835888,23748529.0
+BRD-K92326107,COc1cccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCCCN4CCOCC4)CC[C@@H]32)c1,1.11034562,69849739,54659006.0
+BRD-K55406896,CC(C)(C)OC(=O)C[C@H]1CC=CC[C@@H](CC(=O)NCCO)C(=O)N[C@@H](Cc2ccccc2)COC1=O,0.966932394,69954184,
+BRD-A51486611,O=C(NCCCn1ccnc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(F)cc1,1.01113029,69961920,40785469.0
+BIFONAZOLE,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,1.1359,70005085,2378.0
+BUTYLATED HYDROXYTOLUENE,Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0.987205,70052720,31404.0
+BRD-K30561618,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)Oc2cc(C#CC3(O)CCCC3)ccc2S1(=O)=O,0.952493849,70473391,54625385.0
+BRD-A18106607,C[C@@H](Sc1nc2ncnc(N)c2[nH]1)C(=O)O,0.920547023,70763332,752214.0
+BRD-K38050056,O=C(O)c1cc2ncc(CCO)cn2n1,0.983975139,70992335,1259795.0
+BRD-K55395125,Cc1ccc(S[C@]2(C(=O)O)CC(=O)N(Cc3ccccc3Cl)[C@@H]2c2ccc(CO)cc2I)cc1,1.032045592,71106396,23975068.0
+ISOPEONOL,COc1cc(O)ccc1C(C)=O,0.934425,71182075,529402.0
+BRD-K30615734,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)Nc1ccc(I)cc12,0.957269283,71239221,23748545.0
+ETHANOLAMINE OLEATE,CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[NH3+]CCO,1.35,71264959,16759.0
+BRD-K44993940,CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1,0.815615968,71348525,54649321.0
+BRD-K93514204,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,0.978402915,71471182,54630528.0
+DEXRAZOXANE,C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,0.989915,71491607,71384.0
+BRD-K04130392,O=C(NO)c1ccc(C(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)cc1,1.143622971,71618008,
+BRD-K01386948,CN(C)CCCNC(=O)C1CCNCC1,1.002916634,71840456,2186960.0
+BRD-K95378125,CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C(=O)C2CCCCC2)C[C@@H]1C,0.982157449,71951433,54637438.0
+BRD-K56974578,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1,0.953061195,72140715,54620861.0
+CHLOROCRESOL,Cc1cc(O)ccc1Cl,0.8828,72262359,1732.0
+TAPENTADOL HYDROCHLORIDE,CC[C@H](c1cccc(O)c1)[C@@H](C)CN(C)C.Cl,1.16595,72266245,60148438.0
+BRD-K07460436,CN1CCN(C(=O)C[C@@H]2CC[C@@H](NC(=O)Cc3ccccn3)[C@@H](CO)O2)CC1,0.934454239,72442594,54639716.0
+BRD-K61486072,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc2cc(/C=C/c3ccccc3)ccc2S1(=O)=O,1.023289524,72502806,139032264.0
+BRD-K03558590,COC(=O)c1c(CC[C@@H](COC(=O)NCCCCCC(=O)NO)NC(=O)N[C@@H](Cc2ccccc2)Cn2cc(-c3ccccc3)nn2)oc(C(=O)N2CCOCC2)c1C(=O)OC,1.031888753,72604586,
+BRD-K61014274,C=CCN1C(=O)[C@]2(O[C@H](CCO)[C@@H]([Si](C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(NC(=O)[C@H](C)O)ccc21,0.632001842,72734196,23777099.0
+DACTINOMYCIN,Cc1c2oc3c(C)ccc(C(=O)OC(C)C4NC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C5CCCN5C(=O)C(C(C)C)NC4=O)c3nc-2c(C(=O)OC(C)C2NC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C3CCCN3C(=O)C(C(C)C)NC2=O)c(N)c1=O,0.172435,72766875,45006140.0
+SUPLATAST TOSYLATE,CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1,1.01756,72851091,71773.0
+BRD-A32262939,Clc1ccc([C@H]2CC(C3CC3)=NN2c2ccccc2)cc1,1.054256698,73099117,727065.0
+BRD-K63141349,Cn1c(=O)c2[nH]c(-[n+]3ccc(C(=O)O)cc3)nc2n(C)c1=O,1.016565627,73099867,3911405.0
+BRD-K14599588,C[C@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,1.151681128,73287890,54639690.0
+LENALIDOMIDE,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,1.1919,73504798,216326.0
+BRD-K29647904,COCCNC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](CO)O1,0.983606589,73701416,54641651.0
+BRD-K04245498,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cnccn1,0.806695584,73733994,46903435.0
+BRD-K16918622,COC(=O)c1c2oc(c1C(=O)OC)C(=O)N[C@H](Cc1ccccc1)Cn1cc(nn1)[C@@H](Cc1ccccc1)NC(=O)N[C@@H](CO)CC2,1.110248563,74034153,44511177.0
+CETILISAT,CCCCCCCCCCCCCCCCOc1nc2ccc(C)cc2c(=O)o1,0.95895,74287339,9952916.0
+BRD-K19187703,COc1ccc(NC(=O)N[C@H]2CC[C@H](CCNC(=O)CN3CCOCC3)O[C@@H]2CO)cc1,0.959305958,74484114,54641812.0
+BRD-A86976880,C[C@@H](NC(=O)COc1ccccc1)C(=O)O,1.004297396,74507630,716759.0
+PICROPODOPHYLLIN,COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC,1.1339,74562528,72435.0
+QUINESTROL,C#C[C@]1(O)CCC2C3CCc4cc(OC5CCCC5)ccc4C3CC[C@@]21C,1.065455,74611044,51371331.0
+BRD-K88992928,O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)NCCCN1CCOCC1,0.956320143,74666019,54641463.0
+BRD-K33606495,C=CC[C@]1(C(=O)NCCN2CCOCC2)COC(c2ccc(OCCCO)cc2)=N1,1.034882399,74674626,24868685.0
+BRD-K52311799,CC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O[C@H]2OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O,0.667948344,74708964,
+TRANILAST,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,1.08247,74747668,5527.0
+PROGLUMIDE,CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,1.18045,74879260,4922.0
+BRD-K04441764,COc1cccc(OC)c1C(=O)NN,1.037757859,74934201,2806104.0
+BRD-K51746129,CC(C)N1C(=O)C[C@@](C(=O)NCCN2CCOCC2)(c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(CO)cc1,0.983945361,75134041,24085822.0
+BRD-A79060692,CCOC(=O)[C@@H](C)n1ncn2cccc2c1=O,1.043997145,75309504,92212996.0
+BRD-K81623015,C(=N/Cc1cccnc1)\c1c2ccccc2cc2ccccc12,0.932475579,75502215,1536547.0
+BRD-K44801029,O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1,0.899979444,75583817,54638932.0
+BRD-K54817288,O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(OCCO)cc3)[C@]3(C(=O)Nc4ccc(C#CC5=CCCCC5)cc43)[C@@H](C(=O)N3CCCCCCC3)[C@H]12,0.998653808,75726702,6729097.0
+PROBENECID,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,1.007335,75839091,4911.0
+CYCLOTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,0.860425,75858738,2910.0
+GANCICLOVIR HYDRATE,Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1.O,1.41335,75867748,136078993.0
+HISTAMINE DIHYDROCHLORIDE,Cl.Cl.NCCc1c[nH]cn1,0.961385,76036299,5818.0
+BRD-K55902116,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)C1,0.927721759,76332708,54659926.0
+BRD-A22686813,NC(=O)[C@H]1Cc2ccccc2N1,1.078810542,76345552,42281786.0
+MEDROXYPROGESTERONE ACETATE,CC(=O)O[C@]1(C(C)=O)CCC2C3C[C@H](C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,1.0705,76517596,5702080.0
+BRD-K51603600,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,1.011788233,76549036,54621515.0
+CLOMIPRAMINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl,1.102,76885418,68539.0
+BRD-K71023445,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1,0.99689063,77052977,54659430.0
+FLORFENICOL,CS(=O)(=O)c1ccc([C@H](O)[C@H](CF)NC(=O)C(Cl)Cl)cc1,0.775965,77330343,6604432.0
+BRD-K11900476,Nc1ccc(-n2cccc2)cc1Cl,0.947845444,77369098,55297650.0
+BRD-K84741832,CCNC(=O)C[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1,1.166720563,77388702,54644405.0
+BRD-M85061937,C=CCN1C(C)=N[C@H]2C=C[C@H](NCCCO)[C@H]21,1.029509745,77584494,
+BRD-K61119231,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2,1.104512566,77724688,54625292.0
+EPINASTINE HYDROCHLORIDE,Cl.NC1=NCC2c3ccccc3Cc3ccccc3N12,0.93532,77903997,157313.0
+BRD-K79658624,Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ncc(Br)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0.832181125,77969997,46904110.0
+BRD-K36031364,Cc1ccc(S[C@]2(C(=O)NCC(F)(F)F)CC(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccc(CO)cc2I)cc1,0.899350543,78019547,23863234.0
+BRD-K65240553,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)NCCCN1CCOCC1,0.87488854,78068555,54657577.0
+BRD-K49156947,CSc1cccc(NC(=O)/C=C/c2ccc(C(C)C)cc2)c1,1.220731567,78110181,2796360.0
+RETINOL,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,1.1692,78219992,1071.0
+BRD-K60696811,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2F)O1)NCc1ccccc1F,1.067887125,78258609,54658684.0
+BRD-K75961186,COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)Cc1ccccn1)C[C@H](C)[C@@H](OC)CN(C)C2=O,1.074136644,78276285,54634022.0
+BRD-K23376699,CC1(C)CCC(C)(C)c2cc(-c3csc(CC#N)n3)ccc21,1.016561614,78450014,2742595.0
+BRD-K56886830,O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO)c1cnccn1,0.984068243,78478749,54643317.0
+BRD-K80019476,CCOC(=O)/C(C)=N/NC(C)=O,0.878574673,78549537,297499.0
+BRD-K71046815,O=S(=O)(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2Cl)[C@H](CO)O1)c1ccc(F)cc1,1.199452305,78576234,54644173.0
+BRD-K08432080,CSC1=NN1c1cc(C)nc(N)n1,1.109752761,78629707,6620942.0
+ANDROGRAPHOLIDE,C=C1CCC2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,1.05126,79140770,6708647.0
+BRD-K77843448,CC(C)(N)c1ccccc1Br,1.00892999,79315779,11195239.0
+BRD-K14209633,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)Cc1cccnc1)[C@H](C)CO2,0.975019839,79329990,54631389.0
+BRD-K78297956,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O,0.67685842,79519662,54630964.0
+BRD-K38055785,COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C#CCC(C)C)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)c1,1.382390069,79584234,54626721.0
+BRD-K90382193,C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2,1.06768851,79676735,54630562.0
+INAMRINONE,Nc1cc(-c2ccncc2)c[nH]c1=O,1.14085,79852283,3698.0
+4-HYDROXYCHALCONE,O=C(/C=C/c1ccc(O)cc1)c1ccccc1,0.863755,79904295,89340.0
+BRD-M63114325,COC(=O)[C@@H]1C[C@H](C#N)N[C@@H]1c1ccccn1,0.94986281,80151111,
+BRD-K49178862,COC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-],1.175397987,80158803,23806154.0
+BRD-K77506379,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCc3ccccc3)cnc2O[C@@H]1CN(C)C(=O)Cc1cccnc1,0.998460888,80221839,54623684.0
+BRD-K46369637,COc1ccc(-c2c(C)oc3ccc(Cl)cc23)cc1,1.078959642,80250646,788114.0
+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)c1,1.281752171,80272147,54659438.0
+BRD-K22526415,COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NC3CCC3)O[C@@H]2CO)c1,0.879230043,80528739,54642773.0
+BRD-A62355151,N[C@H]1CCCC[C@@H]1N1C(=O)CSC1=O,0.998268919,80801476,41111821.0
+BRD-A31163095,O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)N1CCN(c3ncccn3)CC1)[C@]1(C(=O)Nc3ccc(C#CC4(O)CCCCCC4)cc31)[C@H]2c1ccccc1OCCO,1.190175939,80896752,6729608.0
+XYLOMETAZOLINE HYDROCHLORIDE,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1.Cl,1.1902,80897472,14634.0
+BRD-A59408307,C/C(=C\CC[C@@H](C)[C@H]1C[C@@H](O)[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@@H](CO[C@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35C[C@@H](O)[C@]12C)C(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,1.112077908,80897633,
+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,0.94485,80899107,6708758.0
+MINAPRINE HYDROCHLORIDE,Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1.Cl.Cl,1.15135,80945726,33254.0
+BRD-K34436908,CN(C)CC(=O)N[C@@H]1CC[C@H](CCn2cc(CN(C)C)nn2)O[C@H]1CO,0.963629236,81043858,54644204.0
+BRD-K74217555,O=c1ccc(-c2ccncc2)n[nH]1,1.16352166,81073660,2727612.0
+BRD-K15312901,NNC(=O)c1nc(-c2ccccc2)no1,0.843699621,81203266,2743205.0
+BRD-K51342021,C[C@H](NC(=O)C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,1.169433686,81225095,54640515.0
+BRD-K13533483,C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,0.996020325,81347409,171409.0
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+ROSIGLITAZONE MALEATE,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O,1.30125,81740774,77998.0
+1-MONOPALMITIN,CCCCCCCCCCCCCCCC(=O)OCC(O)CO,1.1682,81810894,14900.0
+BRD-K67016505,CCOC(=O)/C(=N/O)C1=NNC(=N)SC1,1.154526051,81931065,135419059.0
+LEVOCETIRIZINE DIHYDROCHLORIDE,Cl.Cl.O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,1.01371,82284403,9955977.0
+BRD-K87340398,O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2,0.953646056,82341174,54646300.0
+BRD-K35117241,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc2cc(-c3ccncc3)ccc2S1(=O)=O,0.991126545,82441534,54625297.0
+BRD-K99308106,COc1ccccc1N1C(N)=NC(N)=NC1(C)C,0.909782252,82555822,293760.0
+LABETALOL HYDROCHLORIDE,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1.Cl,0.891485,82580925,71412.0
+AJMALINE,CC[C@H]1C2CC3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2C5O)N3[C@@H]1O,0.903615,82606829,16667686.0
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+MUNDULONE,COc1c(-c2coc3cc4c(cc3c2=O)CC(O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2,0.946025,82978149,4587968.0
+BRD-K71332979,CCOC(=O)c1cccc(C(=O)O)n1,0.995323176,83135773,3594444.0
+DIHYDROSTREPTOMYCIN SESQUISULFATE [5mM/10% aq DMSO],CN[C@@H]1C(OC2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)OC(C)[C@]2(O)CO)OC(CO)C(O)C1O.O=S(=O)(O)O,0.894795,83149129,5702043.0
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+BRD-K83873601,CC(CO)(CO)NC(=O)NC1CCCCC1,1.254242413,83452744,853062.0
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+AMBROXOL HYDROCHLORIDE,Cl.Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1,0.769045,83511000,108013.0
+ATROPINE,CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,1.22995,83703730,3661.0
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+BRD-K43455084,Cc1cccc(NC(=O)CN2C(=O)CNC2=O)c1,0.942385852,86206350,2196344.0
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+PROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccccc21.Cl,0.96049,86712352,5887.0
+BRD-K59330510,O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1,1.106161775,86741785,54639004.0
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+SULFISOMIDINE,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,1.4669,87087246,5343.0
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+BRD-K45960092,COC(=O)CCCCCCC(=O)NN,0.965391235,87645474,23836173.0
+ADEFOVIR DIPIVOXYL,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C,1.1975,87706180,60871.0
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+BRD-A94898175,C[C@@H](Sc1nc(N)cc(N)n1)C(=O)O,0.849706973,89156000,706330.0
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+TIZANIDINE HYDROCHLORIDE,Cl.Clc1ccc2nsnc2c1NC1=NCCN1,1.2944,89646680,114869.0
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+7-HYDROXYFLAVONE,O=c1cc(-c2ccccc2)oc2cc(O)ccc12,1.06195,89935338,5281894.0
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+BRD-K00262667,O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1,0.949121342,90636312,54638930.0
+BRD-K88937411,CCS(=O)(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1,1.039794977,90708630,54642099.0
+TRIMEBUTINE MALEATE,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.O=C(O)/C=C\C(=O)O,1.00355,90883111,657267.0
+BRD-K02955048,Cc1cc(O)n(CCCO)c(=O)c1C#N,1.002394395,91064911,
+BRD-K52935418,CN(C)CC(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CC2)O[C@@H]1CO,1.062244683,91247817,60189502.0
+BRD-K13638100,COC(=O)Cc1c(C)[nH]c2ncnn2c1=O,1.050472314,91328923,666837.0
+BRD-K45577860,O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)C1CC1,1.049958185,91388050,54645148.0
+BRD-A02299851,NC(=O)N1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C(CCCO)=C[C@H]2N(Cc2cc3c(cc2Br)OCO3)[C@@H]1C1CC1,1.086771736,91511631,
+DICLAZURIL,N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,1.08505,91756397,456389.0
+INOSITOL,O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,0.97971,91786207,
+BRD-K82476963,O=C(C[C@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccccc1,0.987784446,91847453,54643041.0
+TRIPROLIDINE HYDROCHLORIDE,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.Cl,1.11155,91899664,64690.0
+BRD-K37512117,Cn1cnc(CCNC(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)C3CC3)O2)c1,0.888710815,92014058,54660549.0
+BRD-K56515664,Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccc(F)cc4)CC[C@H]32)c1,1.048934584,92190668,54659440.0
+BRD-K55402493,CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCN(C)CC3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21,0.877227715,92201295,24746721.0
+CLOXACILLIN SODIUM,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.[Na+],1.035745,92565249,23675320.0
+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,0.972154428,92795380,54631993.0
+SALSOLIDINE,COc1cc2c(cc1OC)C(C)NCC2,0.894275,92841977,10302.0
+BRD-K54833169,O=C(Cc1ccccc1)c1ccccc1,0.857533517,93008633,9948.0
+BRD-K39477400,COC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2C)O1,1.062234647,93242493,54659057.0
+BRD-K80297194,N=C(C[n+]1ccccc1)NO,0.906314052,93347116,
+BRD-K40052948,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1,0.945603438,93483894,54618314.0
+BRD-K93601577,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,1.038557931,93577096,54626001.0
+BRD-A35724755,CCOC(=O)CN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)NCc2ccc(OC)cc2)[C@H]3C1=O,0.991678325,93599795,
+ACEXAMIC ACID,CC(=O)NCCCCCC(=O)O,0.968405,93677041,2005.0
+ADENOSINE,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,1.0593,93811513,60961.0
+CAMPTOTHECIN,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,0.993165,93890043,24360.0
+SALIDROSIDE,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,0.835265,93908974,159278.0
+BRD-K61331771,Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]21,0.669031921,93912266,54659239.0
+BRD-K13949560,O=C(Cc1ccncc1)NCC[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1,1.074832424,93961106,54644160.0
+BRD-K87395557,Cn1c(=O)[nH]c(=O)c2c(=O)cc[nH]c21,1.141471325,93981174,33677237.0
+BRD-K10571262,C(=N/n1cnnc1)\c1ccco1,0.857470679,94053011,761214.0
+BRD-A40831535,COc1ccc(CC[C@@H](OC(=O)[C@H]2CCCCN2C(=O)Cc2ccccc2)c2cccc(OCC(=O)O)c2)cc1OC,0.901913402,94193001,
+CEFAMANDOLE SODIUM,Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1.[Na+],1.00387,94206297,23675643.0
+"KOPARIN 2,3-DIMETHYL ETHER",COc1ccc(-c2coc3cc(O)ccc3c2=O)c(OC)c1OC,0.986585,94378771,124079508.0
+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,0.805400934,94438013,54621046.0
+BRD-K24970278,NCC[C@@H]1CC[C@@H](NC(=O)Cc2ccncc2)[C@H](CO)O1,1.206818575,94520090,54640376.0
+BRD-K67187917,CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H]1C,0.957171057,94537432,54631288.0
+DINITOLMIDE,Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],0.794755,94560541,3092.0
+OLTIPRAZ,Cc1c(-c2cnccn2)ssc1=S,1.2904,94581216,47318.0
+BRD-K85823290,Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](NS(=O)(=O)c3ccccc3Cl)[C@@H](CO)O2)cc1,0.970924416,94586472,54644147.0
+BRD-K33196432,O=C(NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1,0.651098063,94595805,3755471.0
+ONONETIN,COc1ccc(CC(=O)c2ccc(O)cc2O)cc1,0.913405,94645383,259632.0
+OZAGREL HYDROCHLORIDE,O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,1.15985,94789836,4646.0
+"BETAMETHASONE 17,21-DIPROPIONATE",CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]21C,1.05835,94918725,6708733.0
+PASINIAZID,NNC(=O)c1ccncc1.Nc1ccc(C(=O)O)c(O)c1,0.962595,94957125,16367.0
+MELIBIOSE,OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,1.2311,94966076,11458.0
+METHYL 6-HYDROXYANGOLENSATE,C=C1C2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H](C(O)C(=O)OC)[C@@]21C,1.12975,95036534,6708540.0
+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,0.864500979,95106882,54629030.0
+BRD-K19483680,COc1ccc(C(=O)Nc2ccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N5CCC[C@H]5CO)[C@H]([Si](C)(C)c5ccc(OC)cc5)[C@H]4C)c4ccccc43)cc2)cc1,0.972945356,95239406,23834938.0
+BRD-K21546432,CN(C)CCCNC(=O)C[C@@H]1C=C[C@@H](NC(=O)Cc2cccnc2)[C@H](CO)O1,0.950303087,95240932,54640767.0
+BRD-K09603702,Cc1ccc(/C=N/N(C)C2=NCCN2)o1,0.997481096,95424973,4063100.0
+CYCLOHEXIMIDE,C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1,0.93754,95433626,6197.0
+BRD-A62428486,C[C@@H](O)[C@@H](O)[C@H]1CNc2[nH]c(N)nc(=O)c2N1,0.95946713,95516541,135509079.0
+BRD-K45568341,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccc(F)cc1,1.30708762,95599554,54624746.0
+POMIFERIN,CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2,1.031585,95616282,4871.0
+VALACYCLOVIR HYDROCHLORIDE,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.Cl,1.3226,95777620,135398741.0
+BRD-K83812271,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)Cc1cncnc1,0.913759574,95814216,54626546.0
+CAPREOMYCIN SULFATE [4mM],N=C1NCCC(C2NC(=O)/C(=C\NC(N)=O)NC(=O)C(CNC(=O)CC(N)CCCN)NC(=O)C(CO)NC(=O)C(N)CNC2=O)N1.O=S(=O)(O)O,0.88009,95822662,14975.0
+GRISEOFULVIN,COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,1.0717,95991215,441140.0
+BRD-K03860263,COc1ccccc1CN1C(=O)c2ccccc2[C@](Cc2ccccc2I)(C(=O)NC2CC2)[C@@H]1c1ccc(CO)cc1,0.779333028,96114238,23747903.0
+BRD-A83321703,C/C1=C/[C@@]23O[C@@]2(C[C@H](C)[C@H]3O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@H](C)[C@H](O)[C@@H]2C([C@H](O)[C@@H]1O)C2(C)C,1.129882328,96174048,
+BRD-K77291598,S=C1NCN(CCc2ccccc2)CN1,0.895953686,96428843,738558.0
+BRD-K85975135,O=C(N/N=C/[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccn1,1.027186441,96554752,
+PERGOLIDE MESYLATE,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)CC21.CS(=O)(=O)O,1.29415,96608754,122130453.0
+BRD-K16575751,Cc1ccc(S[C@]2(C(=O)O)CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c2ccc(CO)cc2)cc1,0.882612302,96635947,23777045.0
+LECANORIC ACID,Cc1cc(OC(=O)c2c(C)cc(O)cc2O)cc(O)c1C(=O)O,0.923315,96649355,99613.0
+BRD-K97923783,O=C(C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NC1CCC1,0.961522486,96697013,54645377.0
+BRD-K00827857,Nc1nc(-c2ccccc2)cc[n+]1[O-],1.121942767,96705673,
+BRD-K48476382,CN(C)C(=O)C[C@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1,1.039855309,96715498,54644687.0
+BRD-K20601657,COC(=O)c1cn(C[C@@H](Cc2ccccc2)NC(=O)N[C@H](CO)CCc2oc(C(C)=O)c(C(=O)OC)c2C(=O)OC)nn1,0.837036428,96716089,23892274.0
+BRD-K36899490,CC(C)(CN)CNc1ccc([N+](=O)[O-])c2cccnc12,0.955479764,96751723,2867700.0
+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)c1,0.966799903,97029722,54660028.0
+BRD-A52753282,CC(N)(Cc1ccc2c(c1)OCO2)C(=O)O,1.021251177,97163069,3779981.0
+PREDNISOLONE,C[C@]12C[C@H](O)C3C(CCC4=CC(=O)C=C[C@@]43C)C1CC[C@]2(O)C(=O)CO,1.00199,97179283,5702106.0
+BRD-K40186376,O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1,0.962118131,97515795,54643052.0
+BRD-K07991404,COc1ccccc1CNS(C)(=O)=O,0.928557245,97669674,669029.0
+BRD-K72413346,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O,1.038618358,97744062,54621656.0
+CEAROIN 3-METHYL ETHER,COc1cccc(C(=O)c2ccccc2)c1,0.99687,97962227,12451863.0
+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)c1,1.123998334,98009368,54618189.0
+BRD-A97068684,CSC1=N[C@@]2(C)CCCC[C@@H]2c2c1ccc1ccccc21,0.930951865,98096937,712487.0
+BRD-K82387512,CCNC(=O)C[C@@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1,1.053964216,98140319,54641254.0
+CEPHALOTHIN SODIUM,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+],0.95418,98153371,23675321.0
+ENTECAVIR MONOHYDRATE,C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H](O)[C@H]1CO.O,1.03044,98190253,135526609.0
+RESVERATROL,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,1.17625,98215629,5056.0
+PARGYLINE HYDROCHLORIDE,C#CCN(C)Cc1ccccc1.Cl,1.1776,98223353,9373.0
+BRD-K57812862,Cn1c(=O)[nH]c2nc[nH]c2c1=O,1.038122775,98385148,80220.0
+BRD-K21357089,CN(C)C(=O)C[C@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1,0.922762211,98500397,60182813.0
+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,
+BRD-K89965802,Cc1ccc(S[C@]2(C(=O)NCC(F)(F)F)CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c2ccc(CO)cc2)cc1,0.959315926,98656927,23747921.0
+BRD-K80667451,NCC[C@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1,0.915553074,98676848,54641600.0
+BRD-K47386241,CC1(C)CC(/C=C/c2ccccc2)=Nc2ccccc2N1,0.89386818,98864144,2979865.0
+DOCUSATE SODIUM,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+],1.136895,98960802,23673837.0
+BRD-K70332489,COc1ccc(C2(CN)CCOCC2)cc1,0.946418444,99181677,931713.0
+BRD-K35643416,NCC[C@@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1,0.926205818,99328737,54641597.0
+BRD-K32931486,COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(F)cc2)O1,1.021703321,99370672,54657660.0
+AKLOMIDE,NC(=O)c1ccc([N+](=O)[O-])cc1Cl,1.0497,99390948,2075.0
+BRD-K10098301,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)c1cccnc1,0.815215706,99404481,54618715.0
+SURAMIN HEXASODIUM,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+],1.29675,99421124,5360.0
+BRD-K37593279,CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)C3CCCC3)O2)CC1,0.929151075,99474782,54660058.0
+SOLIFENACIN SUCCINATE,O=C(O)CCC(=O)O.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,0.824665,99516582,216457.0
+CIMICIFUGOSIDE H1,C[C@H](CC(=O)C1OC1(C)C)[C@H]1C(=O)C[C@@]2(C)C3=CCC4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35[C@@H](O)C[C@]12C,0.989715,99682565,45934195.0