@datagrok/eda 1.4.11 → 1.4.13

package/files/drugs-props-train.csv

@@ -0,0 +1,664 @@
+Drug,CNS,TPSA,TPSA_S,HBA,HBD,MW,nAtoms,cLogD_ACD_v15,mapKa,cLogP_Biobyte,mbpKa,cLogP_ACD_v15,ALogP98,Smiles
+Abacavir,FALSE,101.88,101.88,6,3,286.33232,21,0.72,0.81,6.53,0.72,0.63,0.5,n3c1c(ncn1[C@H]2/C=C\[C@@H](CO)C2)c(nc3N)NC4CC4
+Acetohexamide,FALSE,92.34,100.72,4,2,324.39529,22,0.46,4.3,2.25,2.44,2.119,0.47,O=C(NC1CCCCC1)NS(=O)(=O)c2ccc(C(=O)C)cc2
+Acetyldigitoxin,FALSE,188.9,188.9,14,4,806.97574,57,3.1,3.46,3.1,3.48,0.91,0,O=C\1OC/C(=C/1)[C@H]2CC[C@@]8(O)[C@]2(C)CC[C@H]7[C@H]8CC[C@H]6[C@]7(C)CC[C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC(=O)C)C3)[C@@H](O)C4)C)[C@@H](O)C5)C)C6
+Acrivastine,FALSE,53.43,53.43,4,1,348.43816,26,2.03,1.46,8.88,4.55,4.601,0.27,O=C(O)\C=C\c3nc(\C(=C\CN1CCCC1)c2ccc(cc2)C)ccc3
+Acyclovir,FALSE,114.76,114.76,7,3,225.20464,16,-1.76,-2.6,3.15,-1.76,-1.423,0.38,O=C2/N=C(\Nc1n(cnc12)COCCO)N
+Adefovir,FALSE,146.19,146.19,8,3,273.18574,18,-5.96,2.1,-1.87,4.32,-2.06,-1.289,O=P(O)(O)COCCn1c2ncnc(c2nc1)N
+Albuterol,FALSE,72.72,72.72,4,4,239.31073,17,-2.12,0.06,0.01,0.941,0.54,1,OCc1cc(ccc1O)C(O)CNC(C)(C)C
+Alendronate,FALSE,180.92,180.92,8,6,249.09604,14,-7.91,1.42,-5.64,10.31,-3.52,-1.203,O=P(O)(O)C(O)(CCCN)P(=O)(O)O
+Alfuzosin,FALSE,111.83,111.83,8,2,389.44877,28,-1.91,2.55,8.6,-1,1.418,0.53,O=C(NCCCN(c2nc1cc(OC)c(OC)cc1c(n2)N)C)C3OCCC3
+Aliskiren,FALSE,146.13,146.13,7,4,551.75831,39,0.07,3.51,9.78,2.74,3.327,0.73,O=C(N)C(C)(C)CNC(=O)[C@H](C(C)C)C[C@H](O)[C@@H](N)C[C@@H](C(C)C)Cc1cc(OCCCOC)c(OC)cc1
+Allopurinol,FALSE,74.69,74.69,4,2,136.11146,10,-4.29,1.12,0.63,10.06,-1.33,5.10E-02,c1c2c([nH]n1)ncnc2O
+Alogliptin,FALSE,93.66,93.66,5,1,339.39163,25,-0.48,1.54,9.89,1.84,1.795,0.39,N#Cc3ccccc3CN\1C(=O)N(C)C(=O)/C=C/1N2CCC[C@@H](N)C2
+Alosetron,FALSE,53.92,53.92,2,1,294.35101,22,0.72,1.74,7,0.88,1.654,0.29,O=C1N(CCc3c1c2ccccc2n3C)Cc4ncnc4C
+Altretamine,FALSE,48.39,48.39,6,0,210.27941,15,2.32,1.67,6.07,2.42,1.995,0.67,n1c(nc(nc1N(C)C)N(C)C)N(C)C
+Alvimopan,FALSE,89.87,89.87,5,3,424.53257,31,0.74,3.43,2.16,8.84,3.38,3.545,O=C(O)CNC(=O)[C@@H](Cc1ccccc1)CN3CC[C@@](c2cccc(O)c2)([C@H](C3)C)C
+Ambenonium,FALSE,58.2,58.2,2,2,537.56467,36,-2.85,0.18,-2.85,2.186,0.5,2,Clc1ccccc1C[N+](CC)(CC)CCNC(=O)C(=O)NCC[N+](Cc2ccccc2Cl)(CC)CC
+Ambrisentan,FALSE,81.54,81.54,6,1,378.42108,28,2.51,0.97,3.75,2.84,6.24,3.659,O=C(O)[C@@H](Oc1nc(cc(n1)C)C)C(OC)(c2ccccc2)c3ccccc3
+Amiloride,FALSE,159.29,159.29,8,4,229.62702,15,2.9,-2.22,2.29,2.9,-0.748,0,Clc1nc(C(=O)\N=C(/N)N)c(nc1N)N
+Aminocaproic acid,FALSE,63.31,63.31,3,2,131.17292,9,-2.61,4.68,-2.23,10.63,-0.11,0.315,C(CCC(=O)O)CCN
+Aminosalicylic acid,FALSE,83.55,83.55,4,3,153.13538,11,-2,3.58,1.06,2.21,1.14,0.471,O=C(O)c1ccc(cc1O)N
+Amoxicillin,FALSE,132.96,158.26,7,4,365.40416,25,-2.58,2.44,-1.87,6.67,0.61,-6.00E-02,O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@@H](c1ccc(O)cc1)N)[C@H]3SC2(C)C
+Amprenavir,FALSE,131.19,139.57,7,3,505.62689,35,4.2,3.29,4.2,2.429,0.48,2,O=C(O[C@H]1CCOC1)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3
+Anagrelide,FALSE,44.7,44.7,4,1,256.08808,16,1.96,1.8,2.08,1.96,1.965,0.2,Clc1ccc3c(c1Cl)CN2/C(=N\C(=O)C2)N3
+Anastrozole,FALSE,78.29,78.29,4,0,293.36625,22,0.97,1.48,2.62,0.97,2.965,0.41,N#CC(c1cc(cc(c1)C(C#N)(C)C)Cn2ncnc2)(C)C
+Anisindione,FALSE,43.37,43.37,3,0,252.26468,19,3.19,2.73,3.21,2.803,0.12,2,O=C2c1ccccc1C(=O)C2c3ccc(OC)cc3
+Anisotropine,FALSE,26.3,26.3,2,0,282.44148,20,0.43,-0.82,0.43,2.249,0.94,0,[C@H]12[N+]([C@H](CC(C1)OC(C(CCC)CCC)=O)CC2)(C)C
+Apixaban,FALSE,110.76,110.76,5,1,459.49709,34,0.48,1.89,0.48,2.865,0.28,3,O=C5N(c4ccc(N3C(=O)c1c(c(nn1c2ccc(OC)cc2)C(=O)N)CC3)cc4)CCCC5
+Aspirin,FALSE,63.6,63.6,4,1,180.15742,13,-1.89,3.48,1.02,1.19,1.227,0.11,O=C(Oc1ccccc1C(=O)O)C
+Astemizole,FALSE,42.32,42.32,4,1,458.57034,34,4.41,5.84,8.77,5.8,5.689,0.32,Fc1ccc(cc1)Cn2c5ccccc5nc2NC4CCN(CCc3ccc(OC)cc3)CC4
+Atazanavir,FALSE,171.21,171.21,9,5,704.85548,51,5.2,5.92,4.65,5.2,5.078,0.45,O=C(OC)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc3ccc(c2ncccc2)cc3)C(C)(C)C
+Atenolol,FALSE,84.58,84.58,4,3,266.33608,19,-1.99,-0.11,9.45,0.1,0.669,0.5,O=C(N)Cc1ccc(OCC(O)CNC(C)C)cc1
+Atorvastatin,FALSE,111.79,111.79,5,4,558.6398,41,1.03,4.29,4.46,4.13,5.556,0.27,O=C(O)C[C@H](O)C[C@H](O)CCn2c(c(c(c2c1ccc(F)cc1)c3ccccc3)C(=O)Nc4ccccc4)C(C)C
+Atovaquone,FALSE,54.37,54.37,3,1,366.83746,26,3.82,4.99,6.35,6.17,5.319,0.27,OC=2C(=O)c1ccccc1C(=O)C=2[C@@H]3CC[C@H](CC3)c4ccc(Cl)cc4
+Avanafil,FALSE,125.39,125.39,9,3,483.95064,34,3.5,2.91,6.73,3.52,2.165,0.35,Clc1c(OC)ccc(c1)CNc3nc(ncc3C(=O)NCc2ncccn2)N4[C@@H](CCC4)CO
+Azathioprine,FALSE,118.1,143.39,7,1,277.26257,19,0.63,7.73,0.51,0.67,0.934,0.11,[O-][N+](=O)c3ncn(c3Sc1ncnc2ncnc12)C
+Azilsartan,FALSE,139.57,139.57,11,1,568.53355,42,5.72,4.61,5.25,5.73,5.27,0.17,O=C1O/C(=C(\O1)C)COC(=O)c3cccc2nc(OCC)n(c23)Cc6ccc(c5ccccc5C\4=N\C(=O)ON/4)cc6
+Azithromycin,FALSE,180.08,180.08,14,5,748.98448,52,1.4,2.64,8.59,3.33,2.078,0.97,CN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@]2(C)O)[C@@H]3O
+Balsalazide,FALSE,148.64,148.64,8,4,357.31749,26,-2.04,2.97,3.21,2.7,2.525,0.12,O=C(O)c1cc(ccc1O)/N=N/c2ccc(cc2)C(=O)NCCC(O)=O
+Bedaquiline,FALSE,45.59,45.59,4,1,555.50474,37,6.05,7.25,9.31,7.59,6.933,0.22,Brc1ccc2nc(OC)c(cc2c1)[C@@H](c3ccccc3)[C@](O)(c5c4ccccc4ccc5)CCN(C)C
+Benazepril,FALSE,95.94,95.94,6,2,424.48951,31,0.32,3.73,1.82,4.55,3.86,3.326,O=C(OCC)[C@@H](N[C@@H]2C(=O)N(c1ccccc1CC2)CC(=O)O)CCc3ccccc3
+Bendroflumethiazide,FALSE,118.36,135.12,5,3,421.41456,27,2.04,1.73,2.07,1.861,0.2,2,FC(F)(F)c3c(cc1c(NC(NS1(=O)=O)Cc2ccccc2)c3)S(=O)(=O)N
+Bentiromide,FALSE,115.73,115.73,5,4,404.4153,30,0.6,4.27,2.96,3.46,3.102,0.09,O=C(O)c1ccc(cc1)NC(=O)[C@@H](NC(=O)c2ccccc2)Cc3ccc(O)cc3
+Betamethasone,FALSE,94.83,94.83,5,3,392.46106,28,1.87,1.78,1.87,1.708,0.73,0,O=C(CO)[C@]3(O)[C@]2(C[C@H](O)[C@]4(F)[C@@]/1(\C(=C/C(=O)\C=C\1)CC[C@H]4[C@@H]2C[C@@H]3C)C)C
+Betaxolol,FALSE,50.72,50.72,4,2,307.42775,22,0.59,2.32,9.45,2.69,2.577,0.67,O(CCc1ccc(OCC(O)CNC(C)C)cc1)CC2CC2
+Bethanechol,FALSE,52.32,52.32,2,1,161.22208,11,-3.95,-4.01,-3.95,-1.028,0.86,0,O=C(OC(C)C[N+](C)(C)C)N
+Bicalutamide,FALSE,107.26,115.63,5,2,430.37337,29,4.94,2.71,4.94,2.926,0.22,2,O=C(Nc1cc(c(C#N)cc1)C(F)(F)F)C(O)(C)CS(=O)(=O)c2ccc(F)cc2
+Bisoprolol,FALSE,59.95,59.95,5,2,325.44304,23,0.05,1.83,9.44,2.14,2.031,0.67,O(c1ccc(cc1)COCCOC(C)C)CC(O)CNC(C)C
+Boceprevir,FALSE,150.7,150.7,5,4,519.6767,37,2.05,3.34,2.05,1.623,0.81,0,O=C(N3[C@H](C(=O)NC(C(=O)C(=O)N)CC1CCC1)[C@H]2C(C)([C@H]2C3)C)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C
+Bosentan,FALSE,145.65,154.02,10,2,551.61406,39,-0.85,4.64,4.17,1.15,3.948,0.26,CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2c(c(nc(n2)c3ncccn3)OCCO)Oc4ccccc4OC
+Bosutinib,FALSE,82.88,82.88,8,1,530.44615,36,4.93,5.09,8.32,5.48,4.883,0.38,Clc1c(OC)cc(c(Cl)c1)Nc4c(C#N)cnc3cc(OCCCN2CCN(CC2)C)c(OC)cc34
+Budesonide,FALSE,93.06,93.06,6,2,430.53385,31,3.14,2.9,3.14,2.198,0.76,0,O=C(CO)[C@]25O[C@@H](O[C@@H]5C[C@H]1[C@H]4[C@H]([C@@H](O)C[C@@]12C)[C@]/3(/C=C\C(=O)\C=C\3CC4)C)CCC
+Bufuralol,FALSE,45.4,45.4,2,2,261.35932,19,1.3,3.4,9.71,3.38,3.219,0.5,OC(c2oc1c(cccc1c2)CC)CNC(C)(C)C
+Busulfan,FALSE,86.74,103.5,6,0,246.30176,14,-0.52,-0.59,-0.52,-0.289,1,0,O=S(=O)(OCCCCOS(=O)(=O)C)C
+Cabozantinib,FALSE,98.78,98.78,6,2,501.50566,37,4.82,4.94,6.2,4.84,4.342,0.18,O=C(C1(CC1)C(NC2=CC=C(F)C=C2)=O)NC(C=C3)=CC=C3OC4=C(C=C(OC)C(OC)=C5)C5=NC=C4
+Canagliflozin,FALSE,90.15,118.39,5,4,444.5157,31,5.34,4.55,5.34,3.356,0.33,3,Cc1ccc(cc1Cc2ccc(s2)c3ccc(cc3)F)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
+Capecitabine,FALSE,120.69,120.69,7,3,359.35008,25,-0.67,5.41,0.84,0.97,0.82,0.67,FC=1\C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)C)\NC(=O)OCCCCC
+Carbenicillin,FALSE,124.01,149.31,7,3,378.39962,26,-3.74,2.44,1.64,1.01,0.73,0.41,O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)C(c1ccccc1)C(=O)O)[C@H]3SC2(C)C
+Carbidopa,FALSE,115.81,115.81,6,5,226.22915,16,-2.75,3.4,-0.45,7.76,-0.19,0.752,O=C(O)[C@@](NN)(Cc1cc(O)c(O)cc1)C
+Carglumic acid,FALSE,129.72,129.72,5,4,190.15399,13,-6.74,3.71,-1.94,-2,-1.169,0.5,C(CC(=O)O)[C@@H](C(=O)O)NC(=O)N
+Carprofen,FALSE,53.09,53.09,2,2,273.71427,19,1.55,4.84,3.98,4.04,4.114,0.13,O=C(O)C(c3ccc2c1cc(Cl)ccc1nc2c3)C
+Carteolol,FALSE,70.59,70.59,4,3,292.37335,21,-0.73,1.29,9.74,1.35,1.282,0.56,O=C2Nc1cccc(OCC(O)CNC(C)(C)C)c1CC2
+Cefaclor,FALSE,112.73,138.03,6,3,367.80736,24,-3.05,1.95,-1.64,6.52,0.1,0.146,O=C2N1/C(=C(/Cl)CS[C@@H]1[C@@H]2NC(=O)[C@@H](c3ccccc3)N)C(=O)O
+Cefdinir,FALSE,158.2,211.75,9,4,395.41352,26,-4.36,2.82,-0.48,-0.62,4.10E-02,0.21,O=C2N1/C(=C(/C=C)CS[C@@H]1[C@@H]2NC(=O)C(=N\O)/c3nc(sc3)N)C(=O)O
+Cefditoren,FALSE,160.1,241.88,10,3,506.57841,33,-2.29,2.43,1.47,3.22,1.48,1.062,O=C3N2/C(=C(/C=C\c1scnc1C)CS[C@@H]2[C@@H]3NC(=O)C(=N\OC)/c4nc(sc4)N)C(=O)O
+Cefpodoxime,FALSE,156.44,209.98,10,3,427.45537,28,-2.81,2.77,-0.41,0.94,-0.5,0.4,O=C2N1/C(=C(\CS[C@@H]1[C@@H]2NC(=O)C(=N\OC)/c3nc(sc3)N)COC)C(=O)O
+Cefuroxime,FALSE,173.76,199.06,9,3,424.38523,29,-3.27,2.59,0.23,0.47,-0.217,0.31,O=C2N1/C(=C(\CS[C@@H]1[C@@H]2NC(=O)C(=N\OC)\c3occc3)COC(=O)N)C(=O)O
+Celecoxib,FALSE,77.98,86.36,3,1,381.37216,26,4.21,4.37,4.21,4.428,0.12,3,O=S(=O)(c3ccc(n1nc(cc1c2ccc(cc2)C)C(F)(F)F)cc3)N
+Ceritinib,FALSE,105.23,113.61,8,3,558.13514,38,2.41,6.71,10.16,5.03,6.479,0.43,CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl
+Cerivastatin,FALSE,99.88,99.88,6,3,459.55026,33,0.6,4.24,3.56,5.61,3.71,4.204,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(nc(c(c1c2ccc(F)cc2)COC)C(C)C)C(C)C
+Cetirizine,FALSE,53.01,53.01,5,1,388.88779,27,-0.9,3.46,2.08,7.95,2.17,3.488,Clc1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCOCC(=O)O
+Chenodiol,FALSE,77.76,77.76,4,3,392.572,28,2.05,4.76,4.51,4.66,4.014,0.96,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
+Chlorambucil,FALSE,40.54,40.54,3,1,304.21216,19,0.55,4.82,3.63,4.62,3.1,3.899,c1cc(ccc1CCCC(=O)O)N(CCCl)CCCl
+Chloroquine,FALSE,28.16,28.16,3,1,319.87213,22,1.87,5.06,10.47,4.69,4.345,0.5,Clc1cc2nccc(c2cc1)NC(C)CCCN(CC)CC
+Chlorotrianisene,FALSE,27.69,27.69,3,0,380.86404,27,6.99,5.83,6.99,5.614,0.13,3,Cl/C(c1ccc(OC)cc1)=C(/c2ccc(OC)cc2)c3ccc(OC)cc3
+Chlorphenesin carbamate,FALSE,81.78,81.78,4,2,245.65958,16,1.41,1.26,1.41,1.597,0.3,1,c1cc(ccc1OCC(COC(=O)N)O)Cl
+Chlorpropamide,FALSE,75.27,83.65,3,2,276.73982,17,0.33,4.64,2.35,2.3,2.058,0.3,O=S(=O)(c1ccc(Cl)cc1)NC(=O)NCCC
+Chlorthalidone,FALSE,109.49,117.87,4,3,338.76614,22,-0.74,0.45,-0.74,1.383,0.07,2,O=S(=O)(N)c1c(Cl)ccc(c1)C2(O)c3ccccc3C(=O)N2
+Cimetidine,FALSE,88.89,114.19,6,3,252.33923,17,-0.25,0.19,7.13,0.07,0.107,0.5,N#CN\C(=N/C)NCCSCc1ncnc1C
+Cinoxacin,FALSE,88.43,88.43,7,1,262.2182,19,-3.39,1.74,4.33,0.35,1.448,0.25,O=C1c3c(N(\N=C1\C(=O)O)CC)cc2OCOc2c3
+Ciprofloxacin,FALSE,72.88,72.88,6,2,331.34152,24,-1.28,6.27,-0.22,8.68,0.65,1.435,c1c2c(cc(c1F)N3CCNCC3)n(cc(c2=O)C(=O)O)C4CC4
+Cisapride,FALSE,86.05,86.05,6,2,465.94546,32,2.75,3.81,8.65,3.12,2.785,0.43,Clc1cc(c(OC)cc1N)C(=O)NC3CCN(CCCOc2ccc(F)cc2)CC3OC
+Clavulanate,FALSE,87.07,87.07,5,2,199.16076,14,-5.39,3.64,-1.06,-1.98,-1.235,0.5,O=C2N1[C@H](C(/O[C@@H]1C2)=C/CO)C(=O)O
+Clindamycin,FALSE,102.26,127.56,7,4,424.98302,27,0.78,2.57,8.74,1.83,1.277,0.94,Cl[C@@H](C)[C@@H](NC(=O)[C@H]1N(C)C[C@H](CCC)C1)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O
+Clofazimine,FALSE,39.99,39.99,4,1,473.39638,33,5.6,7.7,8.64,7.26,7.137,0.11,CC(C)/N=c/1\cc-2n(c3ccccc3nc2cc1Nc4ccc(cc4)Cl)c5ccc(cc5)Cl
+Clofibrate,FALSE,35.53,35.53,3,0,242.6987,16,3.32,3.68,3.32,3.329,0.42,1,Clc1ccc(OC(C(=O)OCC)(C)C)cc1
+Clomiphene,FALSE,12.47,12.47,2,0,405.95962,29,5.87,7.15,9.6,8.01,6.483,0.23,Cl/C(c1ccccc1)=C(/c2ccc(OCCN(CC)CC)cc2)c3ccccc3
+Clonidine,FALSE,36.42,36.42,3,2,230.09386,14,0.65,1.73,8.1,1.41,2.354,0.22,Clc1c(c(Cl)ccc1)N/C2=N/CCN2
+Cloxacillin,FALSE,112.74,138.04,6,2,435.88131,29,-1.2,2.44,2.52,2.53,2.3,0.37,O=C(O)[C@@H]3N4C(=O)[C@@H](NC(=O)c2c(onc2c1ccccc1Cl)C)[C@H]4SC3(C)C
+Cobicistat,FALSE,138.02,194.5,8,3,776.02272,54,4.59,3.98,7.4,4.77,5.025,0.47,CC(C)c1nc(cs1)CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(Cc3ccccc3)NC(=O)OCc4cncs4)Cc5ccccc5
+Colchicine,FALSE,83.09,83.09,6,1,399.43699,29,0.92,1.2,0.92,2.044,0.36,1,O=C(N[C@@H]3C\1=C\C(=O)C(\OC)=C/C=C/1c2c(cc(OC)c(OC)c2OC)CC3)C
+Crizotinib,FALSE,77.98,77.98,5,2,450.33668,30,2.25,4.29,9.81,4.73,3.694,0.33,C1(=C(C=CC(=C1[C@H](OC2=C(N=CC(=C2)C3=C[N](N=C3)C4CCNCC4)N)C)Cl)F)Cl
+Cromolyn,FALSE,165.89,165.89,11,3,468.36653,34,-2.45,1.94,1.48,2.3,1.77,0.13,O=C(O)C=4Oc3cccc(OCC(O)COc2cccc1O/C(=C\C(=O)c12)C(=O)O)c3C(=O)C=4
+Cyclacillin,FALSE,112.73,138.03,6,3,341.42582,23,-2.23,2.45,-0.82,7.36,1.01,0.391,O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)C1(N)CCCCC1)[C@H]3SC2(C)C
+Cyclophosphamide,FALSE,51.38,51.38,2,1,261.08596,14,0.23,0.8,2.84,0.23,0.33,1,O=P1(OCCCN1)N(CCCl)CCCl
+Cysteamine,FALSE,26.02,64.81,2,2,77.14868,4,-1.49,-0.25,10.34,0.03,-0.216,1,SCCN
+Dabrafenib,FALSE,110.85,147.47,6,2,519.5624,35,2.64,6.45,4.61,3.54,5.423,0.17,CC(C)(C)c1nc(c(s1)c2ccnc(n2)N)c3cccc(c3F)NS(=O)(=O)c4c(cccc4F)F
+Dantrolene,FALSE,120.72,120.72,5,1,314.253,23,1.24,7.69,1.63,1.43,1.984,0.07,[O-][N+](=O)c3ccc(c2oc(C=NN1C(=O)NC(=O)C1)cc2)cc3
+Dapagliflozin,FALSE,99.38,99.38,6,4,408.8726,28,4.42,3.37,4.42,2.409,0.43,2,Clc1ccc(cc1Cc2ccc(OCC)cc2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
+Darifenacin,FALSE,55.56,55.56,3,1,426.54999,32,2.66,3.62,9.32,4.5,4.558,0.32,O=C(N)C(c1ccccc1)(c2ccccc2)[C@H]3CN(CC3)CCc5cc4c(OCC4)cc5
+Deferasirox,FALSE,98.74,98.74,7,3,373.3615,28,-1.92,2.54,5.12,0.46,2.971,0,O=C4/C=C\C=C/C4=C2\N(N/C(=C1\C(=O)\C=C/C=C1)N2)c3ccc(C(=O)O)cc3
+Delavirdine,FALSE,110.43,118.8,6,3,456.56111,32,-2.29,2.92,9.17,-1.21,2.292,0.36,O=S(=O)(Nc1cc2cc(nc2cc1)C(=O)N4CCN(c3ncccc3NC(C)C)CC4)C
+Demeclocycline,FALSE,181.61,181.61,9,6,464.85303,32,-4,4.5,-0.58,11,-1.07,-0.435,CN(C)[C@@H]1C(\O)=C(\C(N)=O)C(=O)[C@@]2(O)C(/O)=C3/C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12
+Desogestrel,FALSE,20.23,20.23,1,1,310.473,23,6.59,5.68,6.59,5.828,0.73,0,C#C[C@@]4(O)[C@@]2([C@H]([C@@H]3CC/C1=C/CCC[C@@H]1[C@H]3C(=C)\C2)CC4)CC
+Dexlansoprazole,FALSE,67.87,87.08,4,1,369.36146,25,2.76,2.6,3.64,2.76,3.442,0.25,O=S(Cc1nccc(OCC(F)(F)F)c1C)c1nc2ccccc2[nH]1
+Diazoxide,FALSE,58.53,66.91,4,1,230.67138,14,1.05,1.42,1.07,1.196,0.12,1,Clc1ccc2c(c1)S(=O)(=O)/N=C(\N2)C
+Dichlorphenamide,FALSE,120.31,137.08,4,2,305.15884,16,0.91,0.24,0.93,0.569,0,1,Clc1c(cc(cc1Cl)S(=O)(=O)N)S(=O)(=O)N
+Diclofenac,FALSE,49.33,49.33,3,2,296.14864,19,0.95,4.18,4.73,4.06,4.373,0.07,O=C(O)Cc1ccccc1Nc2c(Cl)cccc2Cl
+Dicumarol,FALSE,93.06,93.06,6,2,336.29497,25,0.5,4.2,3.66,3.55,2.789,0.05,c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O
+Didanosine,FALSE,88.74,88.74,6,2,236.22728,17,-1.33,-1.65,3.44,-1.33,-0.844,0.5,O=C3/N=C\Nc1c3ncn1[C@@H]2O[C@@H](CC2)CO
+Diethylcarbamazine,FALSE,26.79,26.79,2,0,199.29324,14,0.98,1.62,6.99,1.14,0.436,0.9,O=C(N1CCN(C)CC1)N(CC)CC
+Diflunisal,FALSE,57.53,57.53,3,2,250.19762,18,1.29,2.94,4.4,4.44,3.147,0,O=C(O)c1cc(ccc1O)c2ccc(F)cc2F
+Dimethyl fumarate,FALSE,52.6,52.6,4,0,144.12531,10,0.62,0.78,0.62,0.49,0.33,0,O=C(OC)\C=C\C(=O)OC
+Diphemanil,FALSE,0,0,0,0,278.41126,21,2.2,0.13,2.2,2.851,0.3,2,c3c(\C(=C1/CC[N+](C)(C)CC1)c2ccccc2)cccc3
+Dipyridamole,FALSE,145.44,145.44,12,4,504.62559,36,-1.25,2.93,8.78,-1.22,2.483,0.75,n3c(nc2c(nc(nc2N1CCCCC1)N(CCO)CCO)c3N4CCCCC4)N(CCO)CCO
+Dirithromycin,FALSE,196.32,196.32,16,5,835.07372,58,1.99,2.78,8.16,2.84,1.869,0.98,O=C4O[C@@H]([C@](O)(C)[C@H]1O[C@@H](N[C@H]([C@@H]1C)[C@H](C)C[C@](O)(C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H]([C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@](OC)(C)C3)[C@H]4C)C)COCCOC)CC
+Disopyramide,FALSE,59.22,59.22,3,1,339.47446,25,0.46,2.58,10.1,2.86,3.417,0.43,O=C(N)C(c1ncccc1)(c2ccccc2)CCN(C(C)C)C(C)C
+Dofetilide,FALSE,104.81,121.57,6,2,441.56478,29,0.7,1.99,8.28,1.56,1.679,0.37,O=S(=O)(Nc1ccc(cc1)CCN(CCOc2ccc(cc2)NS(=O)(=O)C)C)C
+Dolutegravir,FALSE,99.18,99.18,6,2,419.37876,30,-3.97,4.5,-0.41,-1.31,0.3,0.35,C[C@@H]1CCO[C@@H]2N1C(=O)c3c(c(=O)c(cn3C2)C(=O)NCc4ccc(cc4F)F)O
+Domperidone,FALSE,67.92,67.92,3,2,425.91126,30,3.38,4.27,9.45,4.5,2.453,0.36,Clc1cc2c(cc1)N(C(=O)N2)C5CCN(CCCN4c3ccccc3NC4=O)CC5
+Doxazosin,FALSE,112.27,112.27,9,1,451.47509,33,0.59,4.04,6.45,0.65,2.485,0.35,O=C(N3CCN(c2nc1cc(OC)c(OC)cc1c(n2)N)CC3)C4Oc5c(OC4)cccc5
+Doxercalciferol,FALSE,40.46,40.46,2,2,412.64776,30,8.14,8.16,8.14,6.337,0.71,0,O[C@@H]1CC(\C(=C)[C@@H](O)C1)=C\C=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@H](C)C(C)C)C)C
+Drospirenone,FALSE,43.37,43.37,3,0,366.49319,27,3.15,2.84,3.15,3.383,0.83,0,O=C7O[C@@]6([C@@]3([C@H]([C@@H]2[C@@H]4[C@H](/C1=C/C(=O)CC[C@]1(C)[C@H]2CC3)C4)[C@@H]5C[C@@H]56)C)CC7
+Dydrogesterone,FALSE,34.14,34.14,2,0,312.44581,23,3.58,3.54,3.58,3.415,0.71,0,O=C4\C=C3\C=C/[C@@H]1[C@@H](CC[C@@]2([C@@H](C(=O)C)CC[C@@H]12)C)[C@]3(C)CC4
+Dyphylline,FALSE,98.9,98.9,5,2,254.24256,18,-1.1,-1.29,-1.1,-0.626,0.5,1,O=C2N(c1ncn(c1C(=O)N2C)CC(O)CO)C
+Edoxaban,FALSE,136.63,164.87,7,3,548.0575,37,1.17,0.15,6.58,1.24,0.89,0.5,CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C
+Eltrombopag,FALSE,111.1,111.1,7,3,442.46657,33,1.46,3.95,3.98,2.63,4.43,3.777,CC1=C(C=C(C=C1)N2C(=O)C(=C(N2)C)NN=C3C=CC=C(C3=O)C4=CC(=CC=C4)C(=O)O)C
+Empagliflozin,FALSE,108.61,108.61,7,4,450.90928,31,3.38,2.58,3.38,1.839,0.48,2,C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)Cl
+Emtricitabine,FALSE,88.15,113.45,6,2,247.2467,16,-0.41,-1.29,1.93,-0.41,-0.68,0.5,FC=1\C(=N/C(=O)N(C=1)[C@H]2O[C@H](SC2)CO)\N
+Enalapril,FALSE,95.94,95.94,6,2,376.44672,27,-1.15,3.15,0.67,5.43,2.43,2.164,O=C(O)[C@H]2N(C(=O)[C@@H](N[C@H](C(=O)OCC)CCc1ccccc1)C)CCC2
+Entecavir,FALSE,125.76,125.76,7,4,277.2792,20,-0.96,-2.76,3.49,-0.96,-1.404,0.42,O=C2/N=C(\Nc1n(cnc12)[C@@H]3C(=C)/[C@H](CO)[C@@H](O)C3)N
+Eplerenone,FALSE,82.2,82.2,6,0,414.49139,30,1.05,0.47,1.05,2.16,0.79,0,COC(=O)[C@@H]4C\C1=C\C(=O)CC[C@]1(C)[C@@]65O[C@@H]6C[C@@]3(C)[C@@H](CC[C@]23CCC(=O)O2)[C@H]45
+Eprosartan,FALSE,92.42,120.66,5,2,424.51265,30,1.37,3.63,4.8,8.31,4.96,4.604,O=C(O)\C(=C\c1cnc(n1Cc2ccc(C(=O)O)cc2)CCCC)Cc3sccc3
+Estradiol,FALSE,40.46,40.46,2,2,272.38196,20,4.13,3.78,4.13,3.838,0.67,1,C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O
+Estramustine,FALSE,49.77,49.77,3,1,440.40313,29,5.35,4.92,5.35,5.38,0.7,1,ClCCN(C(=O)Oc1cc3c(cc1)[C@H]2CC[C@@]4([C@@H](O)CC[C@H]4[C@@H]2CC3)C)CCCl
+Ethacrynic acid,FALSE,63.6,63.6,4,1,303.13798,19,-0.33,2.81,3.44,3.36,3.964,0.23,Clc1c(C(=O)\C(=C)CC)ccc(OCC(=O)O)c1Cl
+Ethambutol,FALSE,64.52,64.52,4,4,204.30976,14,-2.33,0.12,9.59,-0.05,0.11,1,CC[C@@H](CO)NCCN[C@@H](CC)CO
+Ethoxzolamide,FALSE,82.28,118.9,4,1,258.3173,16,2.04,2.05,2.05,1.823,0.22,2,O=S(=O)(c1nc2ccc(OCC)cc2s1)N
+Ethylestrenol,FALSE,20.23,20.23,1,1,288.46748,21,6.51,6.09,6.51,4.997,0.9,0,O[C@]2(CC[C@H]1[C@H]4[C@H](CC[C@@]12C)[C@@H]3\C(=C/CCC3)CC4)CC
+Ethynodiol,FALSE,40.46,40.46,2,2,300.43512,22,3.92,3.23,3.92,4.214,0.8,0,O[C@@H]4/C=C3\[C@@H]([C@H]2CC[C@]1([C@@H](CC[C@]1(C#C)O)[C@@H]2CC3)C)CC4
+Etodolac,FALSE,62.32,62.32,3,2,287.35353,21,0.61,4.31,3.43,3.59,3.723,0.47,O=C(O)CC3(OCCc2c3nc1c(cccc12)CC)CC
+Etoposide,FALSE,160.83,160.83,13,3,588.55657,42,0.3,0.03,0.3,0.935,0.55,2,C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@@H]3c4cc5c(cc4[C@H]([C@@H]6[C@@H]3COC6=O)c7cc(c(c(c7)OC)O)OC)OCO5)O)O
+Etravirine,FALSE,120.63,120.63,7,2,435.2767,28,4.19,5.22,4.19,5.492,0.1,3,N#Cc3cc(c(Oc1nc(nc(c1Br)N)Nc2ccc(C#N)cc2)c(c3)C)C
+Ezetimibe,FALSE,60.77,60.77,3,2,409.42524,30,3.25,3.96,3.26,4.633,0.21,3,Fc1ccc(cc1)[C@@H](O)CC[C@H]4C(=O)N(c2ccc(F)cc2)[C@@H]4c3ccc(O)cc3
+Fenoprofen,FALSE,46.53,46.53,3,1,242.26986,18,0.75,4.2,3.82,3.84,3.517,0.13,O=C(O)C(c2cc(Oc1ccccc1)ccc2)C
+Fesoterodine,FALSE,49.77,49.77,4,1,411.57687,30,2.23,4.36,10.6,5.08,5.71,0.5,O=C(Oc1ccc(cc1[C@@H](c2ccccc2)CCN(C(C)C)C(C)C)CO)C(C)C
+Fexofenadine,FALSE,81,81,5,3,501.65636,37,2.3,4.43,1.96,9.8,4.8,5.642,O=C(O)C(c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4)(C)C
+Flavoxate,FALSE,55.84,55.84,5,0,391.4596,29,4.32,4.97,7.65,5.18,4.494,0.33,O=C(OCCN1CCCCC1)c4cccc2c4O/C(=C(\C2=O)C)c3ccccc3
+Flecainide,FALSE,59.59,59.59,4,2,414.34271,28,0.77,3.66,9.69,2.9,3.568,0.59,FC(F)(F)COc2cc(C(=O)NCC1NCCCC1)c(OCC(F)(F)F)cc2
+Fludarabine,FALSE,139.54,139.54,8,4,285.23178,20,-0.4,-2,-0.4,-1.452,0.5,2,Fc1nc(c2ncn(c2n1)[C@@H]3O[C@@H]([C@@H](O)[C@@H]3O)CO)N
+Fluoxymesterone,FALSE,57.53,57.53,3,2,336.44086,24,2.17,2.84,2.17,2.637,0.85,0,O=C4\C=C3/[C@]([C@@]2(F)[C@@H](O)C[C@]1([C@@H](CC[C@@]1(O)C)[C@@H]2CC3)C)(C)CC4
+Fluvastatin,FALSE,82.69,82.69,4,3,411.46594,30,0.51,4.27,4.05,3.62,4.244,0.29,O=C(O)C[C@H](O)C[C@H](O)/C=C/c2c(c1ccccc1n2C(C)C)c3ccc(F)cc3
+Fosfomycin,FALSE,79.87,79.87,4,2,138.05904,8,-6.79,3.02,-0.23,-2.98,-0.318,1,C[C@H]1[C@H](O1)P(=O)(O)O
+Fosinopril,FALSE,120.02,120.02,7,1,563.6625,39,2.53,3.36,7.45,6.09,6.269,0.7,O=C(CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)N2C[C@@H](C[C@H]2C(O)=O)C3CCCCC3
+Furazolidone,FALSE,100.86,100.86,5,0,225.15828,16,-0.49,-0.04,-0.49,1.1,0.25,1,[O-][N+](=O)c2oc(C=NN1C(=O)OCC1)cc2
+Furosemide,FALSE,122.63,131.01,5,3,330.74413,21,-0.03,3.04,1.9,3.1,1.403,0.08,O=S(=O)(N)c1c(Cl)cc(c(C(=O)O)c1)NCc2occc2
+Gatifloxacin,FALSE,82.11,82.11,7,2,375.39408,27,-1.11,6.27,0.24,8.72,1.21,1.796,Fc1c(c(OC)c2c(c1)C(=O)C(\C(=O)O)=C/N2C3CC3)N4CC(NCC4)C
+Gefitinib,FALSE,68.74,68.74,7,1,446.90236,31,3.97,5.6,7.34,4.11,4.203,0.36,COc1cc2c(cc1OCCCN3CCOCC3)c(ncn2)Nc4ccc(c(c4)Cl)F
+Gemifloxacin,FALSE,121.35,121.35,9,2,389.3809,28,-2.09,6.02,-0.86,9.15,0.38,0.832,Fc2c(nc1N(/C=C(/C(=O)O)C(=O)c1c2)C3CC3)N4C/C(=N\OC)C(C4)CN
+Glimepiride,FALSE,124.68,133.06,5,3,490.61555,34,1,4.99,3.96,2.94,4.306,0.54,O=C3C(/CC)=C(/C)CN3C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)N[C@H]2CC[C@H](C)CC2
+Glipizide,FALSE,130.15,138.53,6,3,445.53517,31,0.07,4.97,2.57,2.01,1.902,0.43,O=C(c1ncc(nc1)C)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
+Glyburide,FALSE,113.6,121.98,5,3,494.00351,33,1.82,4.99,4.24,3.75,4.14,0.39,O=C(NC1CCCCC1)NS(=O)(=O)c2ccc(cc2)CCNC(=O)c3cc(Cl)ccc3OC
+Glycopyrrolate,FALSE,46.53,46.53,3,1,318.43052,23,0.38,0.12,0.38,1.457,0.63,1,C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C
+Guaifenesin,FALSE,58.92,58.92,4,2,198.21576,14,0.57,0.1,0.57,0.747,0.4,1,O(c1ccccc1OC)CC(O)CO
+Guanadrel,FALSE,82.86,82.86,5,2,213.27675,15,-1.49,0.62,12.29,0.51,0.294,0.9,C1CCC2(CC1)OCC(O2)CN=C(N)N
+Guanethidine,FALSE,67.63,67.63,4,2,198.30848,14,-1,1.34,13.35,1.56,1.186,0.9,N(=C(\N)N)\CCN1CCCCCCC1
+Hetacillin,FALSE,89.95,115.25,6,2,389.46861,27,-1.31,2.45,0.81,4.97,2.4,0.738,O=C(O)[C@@H]3N4C(=O)[C@@H](N2C(=O)C(c1ccccc1)NC2(C)C)[C@H]4SC3(C)C
+Hexocyclium,FALSE,23.47,23.47,2,1,317.48882,23,1.15,1.41,4.16,1.15,2.04,0.7,C[N+]1(CCN(CC1)CC(C2CCCCC2)(C3=CC=CC=C3)O)C
+Hydralazine,FALSE,63.83,63.83,4,2,160.17592,12,0.99,1.17,6.25,1,0.935,0,n2nc(c1ccccc1c2)NN
+Hydrocortisone,FALSE,94.83,94.83,5,3,362.45989,26,1.43,1.89,1.43,1.283,0.81,0,O=C4\C=C2/[C@]([C@H]1[C@@H](O)C[C@@]3([C@@](O)(C(=O)CO)CC[C@H]3[C@@H]1CC2)C)(C)CC4
+Ibandronate,FALSE,158.14,158.14,8,5,319.22894,19,-5.05,1.33,-3.37,9.5,-0.65,0.685,O=P(O)(O)C(O)(CCN(CCCCC)C)P(=O)(O)O
+Ibrutinib,FALSE,99.16,99.16,6,1,440.49706,33,2.92,4.07,4.23,2.92,3.845,0.2,C=CC(=O)N1CCC[C@H](C1)N2C3=C(C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=NC=N3)N
+Idelalisib,FALSE,99.16,99.16,6,2,415.42302,31,2.96,3.62,4.08,2.96,3.485,0.14,Fc2cccc3\N=C(/N(c1ccccc1)C(=O)c23)[C@@H](Nc4ncnc5ncnc45)CC
+Imatinib,FALSE,86.28,86.28,7,2,493.60273,37,2.08,4.53,7.77,2.48,4.22,0.24,Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C
+Indapamide,FALSE,92.49,100.88,4,2,365.83453,24,2.09,2.96,2.1,2.538,0.19,2,O=S(=O)(N)c1c(Cl)ccc(c1)C(=O)NN3c2ccccc2CC3C
+Indinavir,FALSE,118.03,118.03,7,4,613.78948,45,2.87,3.68,6.62,2.88,3.082,0.47,CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5
+Irbesartan,FALSE,87.13,87.13,5,1,428.52942,32,2.53,4.5,6.04,2.6,4.5,4.841,O=C1N(\C(=N/C12CCCC2)CCCC)Cc5ccc(c3ccccc3c4nnnn4)cc5
+Isoniazid,FALSE,68.01,68.01,3,2,137.13928,10,-0.89,-0.67,3.79,-0.89,-0.811,0,O=C(NN)c1ccncc1
+Isopropamide,FALSE,43.09,43.09,1,1,353.52092,26,-3.49,-0.2,-3.49,2.785,0.43,2,O=C(N)C(c1ccccc1)(c2ccccc2)CC[N+](C(C)C)(C(C)C)C
+Itraconazole,FALSE,100.79,100.79,9,0,705.63342,49,4.28,7.25,6.47,4.35,6.435,0.37,O=C1N(/N=C\N1c2ccc(cc2)N7CCN(c6ccc(OC[C@@H]3O[C@](OC3)(c4ccc(Cl)cc4Cl)Cn5ncnc5)cc6)CC7)C(C)CC
+Ivacaftor,FALSE,78.43,78.43,4,3,392.49071,29,6.34,3.82,6.34,4.516,0.33,2,O=C\2c1c(cccc1)N/C=C/2C(=O)Nc3cc(O)c(cc3C(C)(C)C)C(C)(C)C
+Ketoconazole,FALSE,69.06,69.06,6,0,531.43092,36,3.43,4.14,6.88,3.55,3.61,0.38,O=C(N5CCN(c4ccc(OC[C@@H]1O[C@](OC1)(c2ccc(Cl)cc2Cl)Cn3ccnc3)cc4)CC5)C
+Ketorolac,FALSE,59.3,59.3,3,1,255.26862,19,-0.94,4.29,1.62,2.08,2.832,0.2,O=C(c1ccc2n1CCC2C(=O)O)c3ccccc3
+Labetalol,FALSE,95.58,95.58,4,4,328.40546,24,0.42,2.5,9.37,2.31,2.355,0.32,O=C(c1cc(ccc1O)C(O)CNC(C)CCc2ccccc2)N
+Lactulose,FALSE,189.52,189.52,11,8,342.29647,23,-3.21,-3.59,-3.21,-4.311,1,0,O[C@H]2[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O[C@]2(O)CO)CO
+Lapatinib,FALSE,106.35,114.73,7,2,581.05754,40,5.1,5.96,6.61,5.14,6.041,0.17,CS(=O)(=O)CCNCc1ccc(o1)c2ccc3c(c2)c(ncn3)Nc4ccc(c(c4)Cl)OCc5cccc(c5)F
+Lenvatinib,FALSE,115.57,115.57,5,3,426.85295,30,3.39,3.35,4.69,3.39,2.832,0.19,C4CC4NC(=O)Nc3ccc(cc3Cl)Oc1ccnc(cc2OC)c1cc2C(=O)N
+Levofloxacin,FALSE,73.32,73.32,7,1,361.3675,26,-1.41,5.19,0,7.37,0.84,1.661,C[C@H]1COc2c3n1cc(c(=O)c3cc(c2N4CCN(CC4)C)F)C(=O)O
+Linagliptin,FALSE,113.47,113.47,7,1,472.54222,35,-0.34,2.46,10.01,1.99,3.243,0.4,CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C
+Linezolid,FALSE,71.11,71.11,5,1,337.3461,24,0.29,0.67,5.75,0.3,0.894,0.5,O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3
+Lisinopril,FALSE,132.96,132.96,7,4,405.48793,29,-1.82,2.18,-1.82,10.5,1.19,1.51,O=C(O)[C@H]2N(C(=O)[C@@H](N[C@H](C(=O)O)CCc1ccccc1)CCCCN)CCC2
+Lomitapide,FALSE,61.44,61.44,3,2,693.72039,50,6.21,7,8.56,7.78,7.79,0.33,FC(F)(F)c5ccc(cc5)-c1ccccc1C(=O)NC4CCN(CC4)CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c6ccccc26
+Loperamide,FALSE,43.78,43.78,3,1,477.03752,34,3.73,4.66,8.26,4.26,4.635,0.34,ClC1=CC=C(C2(CCN(CC2)CCC(C3=CC=CC=C3)(C(N(C)C)=O)C4=CC=CC=C4)O)C=C1
+Lopinavir,FALSE,120,120,5,4,628.80082,46,6.26,6.09,6.26,4.926,0.43,3,O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](NC(=O)[C@@H](N2C(=O)NCCC2)C(C)C)Cc3ccccc3)COc4c(cccc4C)C
+Loracarbef,FALSE,112.73,112.73,5,3,349.76894,24,-4.38,3.1,-0.47,6.56,-1.14,4.00E-03,Cl\C3=C(/C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](c1ccccc1)N)[C@H]2CC3
+Lubiprostone,FALSE,83.83,83.83,5,2,390.46188,27,0.25,4.77,3.83,2.85,3.848,0.9,FC(F)(CCCC)[C@]2(O)O[C@@H]1CC(=O)[C@@H]([C@H]1CC2)CCCCCCC(=O)O
+Macitentan,FALSE,128.22,136.6,8,2,588.2729,32,3.48,4.3,5.3,5.41,3.671,0.26,Brc1ccc(cc1)c3c(ncnc3OCCOc2ncc(Br)cn2)NS(=O)(=O)NCCC
+Medroxyprogesterone,FALSE,60.44,60.44,4,0,386.52436,28,4.11,4.2,4.11,3.755,0.79,0,[C@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)[C@H](C2)C)C)CC3)CC4)C)(OC(C)=O)C(C)=O
+Mefenamic,FALSE,49.33,49.33,3,2,241.28509,18,2.37,3.73,5.29,5.33,3.982,0.13,O=C(O)c2c(Nc1cccc(c1C)C)cccc2
+Meloxicam,FALSE,99.59,136.22,5,2,351.40071,23,-0.17,4.5,2.29,2.89,2.71,0.585,Cc1cnc(s1)NC(=O)C\3=C(/O)c2ccccc2S(=O)(=O)N/3C
+Melphalan,FALSE,66.55,66.55,4,2,305.20022,19,-0.71,2.12,-0.21,9.54,1.79,2.366,c1cc(ccc1C[C@@H](C(=O)O)N)N(CCCl)CCCl
+Mepenzolate,FALSE,46.53,46.53,3,1,340.43604,25,0.97,0.16,0.97,1.888,0.38,2,C1=CC=CC=C1C(C(OC2CCC[N+](C)(C)C2)=O)(O)C3=CC=CC=C3
+Mercaptopurine,FALSE,53.07,85.16,4,2,152.17705,10,-0.64,-1.33,8.89,-0.63,8.90E-02,0,S=C2/N=C\Nc1ncnc12
+Mesalamine,FALSE,83.55,83.55,4,3,153.13538,11,-2.66,1.9,1.06,5.43,0.46,0.471,O=C(O)c1cc(ccc1O)N
+Mesna,FALSE,57.2,104.38,4,1,141.18929,7,-4.7,1.5,-1.55,-1.2,-0.686,1,[O-]S(=O)(=O)CCS
+Metaproterenol,FALSE,72.72,72.72,4,4,211.25758,15,-1.77,0.08,9.53,0.13,1.099,0.45,Oc1cc(cc(O)c1)C(O)CNC(C)C
+Metaxalone,FALSE,47.56,47.56,3,1,221.25239,16,2.42,2.15,2.42,2.468,0.42,1,O=C2OC(COc1cc(cc(c1)C)C)CN2
+Methantheline,FALSE,35.53,35.53,3,0,340.43604,25,-1.26,0.88,-1.26,2.426,0.38,2,CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13
+Methazolamide,FALSE,105.19,138.87,7,1,236.27202,14,-0.21,7.31,0.09,0.13,3.00E-02,0.4,O=S(=O)(C\1=N\N(C(=N/C(=O)C)/S/1)C)N
+Methenamine,FALSE,12.96,12.96,4,0,140.18627,10,2.17,2.44,5.28,2.17,8.50E-02,1,C1N2CN3CN1CN(C2)C3
+Methimazole,FALSE,15.27,47.36,1,1,114.16884,7,-0.34,-0.34,-0.34,-0.305,0.25,0,Cn1cc[nH]c1=S
+Methscopolamine,FALSE,59.06,59.06,4,1,318.38745,23,-2.29,-2.47,-2.29,-0.531,0.61,1,OC[C@H](c1ccccc1)C(=O)O[C@H]2C[C@@H]3[N+](C)(C)[C@H](C2)[C@H]4O[C@@H]34
+Methyltestosterone,FALSE,37.29,37.29,2,1,302.45099,22,4.02,3.93,4.02,3.678,0.85,0,O=C4\C=C3/[C@]([C@H]2CC[C@]1([C@@H](CC[C@@]1(O)C)[C@@H]2CC3)C)(C)CC4
+Metolazone,FALSE,92.5,100.88,4,2,365.83454,24,1.56,2.06,1.57,2.464,0.19,2,O=S(=O)(c3c(Cl)cc2c(C(=O)N(c1ccccc1C)C(N2)C)c3)N
+Metronidazole,FALSE,83.87,83.87,4,1,171.15396,12,-0.01,-0.46,2.58,-0.01,-0.337,0.5,C1=C([N](C(=N1)C)CCO)[N+](=O)[O-]
+Metyrosine,FALSE,83.55,83.55,4,3,195.21512,14,-1.78,2.29,-1.67,9.09,0.73,0.943,O=C(O)[C@@](N)(Cc1ccc(O)cc1)C
+Midodrine,FALSE,93.81,93.81,5,3,254.28232,18,-0.84,-0.35,7.75,-0.66,-0.548,0.42,O=C(NCC(O)c1cc(OC)ccc1OC)CN
+Miglitol,FALSE,104.39,104.39,6,5,207.22428,14,-1.43,-1.26,7.59,-1.4,-2.444,1,OCCN1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1)CO
+Miltefosine,FALSE,68.4,68.4,4,0,407.568,27,4.18,1.28,3.54,3.58,4.866,1,[O-]P(=O)(OCCCCCCCCCCCCCCCC)OCC[N+](C)(C)C
+Minocycline,FALSE,164.63,164.63,9,5,457.47637,33,-3.33,4.5,0.21,11.06,-0.65,9.70E-02,CN(C)[C@@H]1C(\O)=C(\C(N)=O)C(=O)[C@@]2(O)C(/O)=C3/C(=O)c4c(O)ccc(c4C[C@H]3C[C@@H]12)N(C)C
+Minoxidil,FALSE,88.94,88.94,5,3,209.2483,15,-3.99,-1.41,16.66,-1.49,5.20E-02,0.56,C2N(C1=NC(=N)N(C(=C1)N)O)CCCC2
+Mirabegron,FALSE,100.27,128.51,5,4,396.50586,28,-0.37,1.32,8.9,1.29,2.453,0.24,O=C(Nc1ccc(cc1)CCNC[C@H](O)c2ccccc2)Cc3nc(sc3)N
+Mitotane,FALSE,0,0,0,0,320.0412,18,5.39,6.06,5.39,5.745,0.14,2,Clc1ccccc1C(c2ccc(Cl)cc2)C(Cl)Cl
+Montelukast,FALSE,70.42,95.72,5,2,586.18324,41,5.19,4.76,8.47,2.22,7.8,8.284,O=C(O)CC1(CC1)CS[C@@H](c2cccc(c2)\C=C\c3nc4cc(Cl)ccc4cc3)CCc5ccccc5C(O)(C)C
+Moxifloxacin,FALSE,82.11,82.11,7,2,401.43136,29,-0.91,6.28,0.46,10.63,1.6,2.003,COc1c2c(cc(c1N3C[C@@H]4CCCN[C@@H]4C3)F)c(=O)c(cn2C5CC5)C(=O)O
+Mycophenolic,FALSE,93.06,93.06,6,2,320.33709,23,0.26,4.71,2.29,2.92,3.157,0.41,O=C1OCc2c1c(O)c(c(OC)c2C)C\C=C(/C)CCC(=O)O
+Nabumetone,FALSE,26.3,26.3,2,0,228.28634,17,2.82,2.98,2.82,2.943,0.27,2,O=C(C)CCc1ccc2c(c1)ccc(OC)c2
+Nadolol,FALSE,81.95,81.95,5,4,309.40058,22,-0.81,0.38,9.77,1.29,1.146,0.65,OC(CNC(C)(C)C)COc1cccc2c1C[C@H](O)[C@H](O)C2
+Nalidixic,FALSE,70.5,70.5,5,1,232.23528,17,-0.37,3.45,1.02,6.12,1.19,1.176,O=C\2c1c(nc(cc1)C)N(/C=C/2C(=O)O)CC
+Naproxen,FALSE,46.53,46.53,3,1,230.25915,17,0.47,4.84,2.82,3,2.849,0.21,C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O
+Nateglinide,FALSE,66.4,66.4,3,2,317.42258,23,0.61,3.61,4.3,4.21,3.981,0.58,O=C(N[C@H](Cc1ccccc1)C(O)=O)[C@H]2CC[C@@H](CC2)C(C)C
+Nelfinavir,FALSE,101.9,127.19,6,4,567.7824,40,6.96,5.84,7.53,6.98,5.285,0.56,O=C(c1cccc(O)c1C)N[C@@H](CSc2ccccc2)[C@H](O)CN4[C@H](C(=O)NC(C)(C)C)C[C@@H]3CCCC[C@@H]3C4
+Neostigmine,FALSE,29.54,29.54,2,0,223.29145,16,-3.03,-2.81,-3.03,0.511,0.42,1,O=C(Oc1cccc(c1)[N+](C)(C)C)N(C)C
+Nevirapine,FALSE,58.12,58.12,4,1,266.29786,20,2.03,2.65,4.25,2.03,2.293,0.27,O=C2Nc1c(ccnc1N(c3ncccc23)C4CC4)C
+Niacin,FALSE,50.19,50.19,3,1,123.1094,9,-2.93,2.2,0.8,4.8,0.15,0.309,OC(=O)C1=CN=CC=C1
+Niclosamide,FALSE,95.15,95.15,4,2,327.11962,21,5.17,7.45,4.34,5.41,3.595,0,Clc2cc(ccc2NC(=O)c1cc(Cl)ccc1O)[N+]([O-])=O
+Nilotinib,FALSE,97.62,97.62,6,2,529.51578,39,5.14,5.84,5.68,5.15,5.084,0.11,Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)Nc4cc(cc(c4)n5cc(nc5)C)C(F)(F)F
+Nilutamide,FALSE,95.22,95.22,4,1,317.2207,22,2.01,7.59,1.71,2.23,2.874,0.33,O=C2N(c1ccc([N+]([O-])=O)c(c1)C(F)(F)F)C(=O)C(N2)(C)C
+Nintedanib,FALSE,94.22,94.22,7,2,539.62481,40,2.26,3.08,7.41,2.59,2.965,0.26,CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N/C(=C\3/C4=C(C=C(C=C4)C(=O)OC)NC3=O)/C5=CC=CC=C5
+Nitisinone,FALSE,97.03,97.03,5,0,329.2281,23,-1.12,3.13,1.38,1.37,2.53,0.36,O=C(c1ccc(cc1[N+]([O-])=O)C(F)(F)F)C2C(=O)CCCC2=O
+Nizatidine,FALSE,86.01,139.55,7,2,331.45744,21,0.98,-0.16,7.31,1.18,0.552,0.58,[O-][N+](=O)\C=C(/NC)NCCSCc1nc(sc1)CN(C)C
+Norgestimate,FALSE,58.89,58.89,4,1,369.49713,27,5,5.05,5,5.237,0.74,0,O=C(O[C@@]2(C#C)CC[C@H]1[C@H]4[C@H](CC[C@@]12CC)[C@@H]3/C(=C\C(=N\O)CC3)CC4)C
+Novobiocin,FALSE,196.1,196.1,11,5,612.62434,44,0.12,4.5,3.98,2.86,3.45,0.39,C[C@@]4(C)O[C@@H](Oc3ccc2C(\O)=C(\NC(=O)c1ccc(O)c(C\C=C(/C)C)c1)C(=O)Oc2c3C)[C@H](O)[C@H](OC(N)=O)[C@H]4OC
+Olaparib,FALSE,82.08,82.08,4,1,434.46282,32,0,1.24,0,2.127,0.33,2,c4cccc2c4c(n[nH]c2=O)Cc(ccc1F)cc1C(=O)N3CCN(CC3)C(=O)C5CC5
+Olsalazine,FALSE,139.78,139.78,8,4,302.23899,22,-0.21,2.73,5.17,3.94,2.975,0,O=C(O)c1cc(ccc1O)/N=N/c2cc(C(O)=O)c(O)cc2
+Orlistat,FALSE,81.69,81.69,5,1,495.73481,35,8.95,8.61,8.95,8.333,0.9,0,O=C(O[C@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)CCCCCCCCCCC)[C@@H](NC=O)CC(C)C
+Oseltamivir,FALSE,90.65,90.65,5,2,312.40452,22,0.69,2.13,8.81,1.5,1.045,0.75,O=C(OCC)/C1=C/[C@@H](OC(CC)CC)[C@H](NC(=O)C)[C@@H](N)C1
+Oxamniquine,FALSE,90.11,90.11,5,3,279.33484,20,-0.91,1.8,9.83,1.41,1.817,0.57,[O-][N+](=O)c1c(cc2c(c1)NC(CC2)CNC(C)C)CO
+Oxandrolone,FALSE,46.53,46.53,3,1,306.4397,22,3.33,2.96,3.33,3.06,0.95,0,O=C3OC[C@@]2([C@H]1CC[C@@]4(C)[C@H]([C@@H]1CC[C@H]2C3)CC[C@@]4(O)C)C
+Oxaprozin,FALSE,63.33,63.33,3,1,293.3166,22,1.12,4.2,2.95,4.19,3.59,0.11,O=C(O)CCc1nc(c(o1)c2ccccc2)c3ccccc3
+Oxyphenbutazone,FALSE,60.85,60.85,3,1,324.3737,24,0.45,6.86,2.72,2.72,3.712,0.26,O=C2N(c1ccc(O)cc1)N(C(=O)C2CCCC)c3ccccc3
+Oxyphenonium,FALSE,46.53,46.53,3,1,348.49955,25,-0.91,0.88,-0.91,2.701,0.67,1,OC(C(=O)OCC[N+](C)(CC)CC)(c1ccccc1)C2CCCCC2
+Palbociclib,FALSE,103.35,103.35,8,2,447.53275,33,-0.13,2.85,8.66,0.99,2.801,0.46,O=C2N(c1nc(ncc1/C(=C2/C(=O)C)C)Nc3ncc(cc3)N4CCNCC4)C5CCCC5
+Paliperidone,FALSE,82.17,82.17,5,1,426.48388,31,0.72,1.07,8.21,1.52,2.53,0.52,O=C/1N5/C(=N\C(=C\1CCN4CCC(c3noc2cc(F)ccc23)CC4)C)[C@H](O)CCC5
+Pantoprazole,FALSE,86.33,105.54,6,1,383.3698,26,1.68,7.6,2.11,1.93,1.69,2.737,FC(F)Oc3cc1c(nc(n1)S(=O)Cc2nccc(OC)c2OC)cc3
+Pargyline,FALSE,3.24,3.24,1,0,159.22761,12,2.43,2.58,6.5,2.48,3.095,0.27,C#CCN(C)Cc1ccccc1
+Paricalcitol,FALSE,60.69,60.69,3,3,416.63646,30,5.83,5.69,5.83,4.863,0.78,0,[C@H]1\2[C@@]([C@@H]([C@@H](\C=C\[C@@H](C(C)(C)O)C)C)CC1)(CCCC2=C\C=C3/C[C@H](C[C@@H](C3)O)O)C
+Pemoline,FALSE,64.67,64.67,4,1,176.17202,13,0.52,0.46,0.52,1.26,0.11,1,O=C2\N=C(/OC2c1ccccc1)N
+Penicillamine,FALSE,63.31,102.11,4,3,149.21133,9,-1.57,2.13,-1.73,11.64,0.93,-1.70E-02,CC(C)([C@H](C(=O)O)N)S
+Phenazone,FALSE,23.55,23.55,2,0,188.22578,14,0.27,0.2,0.27,1.606,0.18,1,O=C2\C=C(/N(N2c1ccccc1)C)C
+Phenazopyridine,FALSE,89.65,89.65,5,2,213.23853,16,3.34,2.05,4.49,3.34,2.633,0,C1=C(C(=NC(=C1)N)N)N=NC2=CC=CC=C2
+Phenprocoumon,FALSE,46.53,46.53,3,1,280.31784,21,1.97,4.5,4.71,4.77,4.004,0.17,OC=1c3ccccc3OC(=O)C=1C(CC)c2ccccc2
+Phensuximide,FALSE,37.38,37.38,2,0,189.21054,14,0.77,0.94,0.77,1.432,0.27,1,O=C2N(C(=O)CC2c1ccccc1)C
+Phenylephrine,FALSE,52.49,52.49,3,3,167.20502,12,-1.92,-0.09,9.22,-0.03,0.615,0.33,O[C@H](c1cc(O)ccc1)CNC
+Pilocarpine,FALSE,44.12,44.12,3,0,208.25694,15,-0.24,-0.2,7.02,-0.1,0.965,0.64,O=C2OC[C@H](Cc1n(cnc1)C)[C@@H]2CC
+Pinacidil,FALSE,73.09,73.09,5,2,245.32345,18,2.85,2.23,6,2.87,1.931,0.46,CC(C(C)(C)C)N=C(NC#N)NC1=CC=NC=C1
+Pipobroman,FALSE,40.62,40.62,2,0,356.05424,16,0.98,0.23,0.98,0.647,0.8,0,O=C(N1CCN(C(=O)CCBr)CC1)CCBr
+Pirenzepine,FALSE,68.78,68.78,5,1,351.40234,26,-0.37,-0.35,7.27,-0.08,1.039,0.32,O=C3c1ccccc1N(C(=O)CN2CCN(C)CC2)c4ncccc4N3
+Pitavastatin,FALSE,90.65,90.65,5,3,421.46076,31,0.32,4.24,3.59,4.68,3.45,3.953,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(c3ccccc3nc1C2CC2)c4ccc(F)cc4
+Ponatinib,FALSE,65.77,65.77,5,1,532.55948,39,3.39,5.77,7.74,3.79,5.145,0.28,Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C
+Pralidoxime,FALSE,34.28,34.28,2,1,137.15916,10,0.86,0.55,0.86,-0.937,0.14,0,O=[NH+]C=C1\C=C/C=C\N1C
+Pravastatin,FALSE,124.29,124.29,7,4,424.52773,30,-1.73,4.31,2.05,1.35,2.157,0.74,O=C(O)C[C@H](O)C[C@H](O)CC[C@H]2[C@H](/C=C\C1=C\[C@@H](O)C[C@H](OC(=O)[C@@H](C)CC)[C@@H]12)C
+Primaquine,FALSE,60.17,60.17,4,2,259.34674,19,-0.06,2.6,10.38,2.67,1.999,0.4,O(c1cc(NC(C)CCCN)c2ncccc2c1)C
+Probenecid,FALSE,74.68,83.06,4,1,285.35926,19,0.26,3.69,3.37,3.3,2.321,0.46,O=S(=O)(N(CCC)CCC)c1ccc(C(=O)O)cc1
+Probucol,FALSE,40.46,91.06,4,2,516.84161,35,10.27,10.97,10.27,9.779,0.61,2,S(c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(Sc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)(C)C
+Proguanil,FALSE,88.79,88.79,5,3,253.73124,17,1.83,1.16,11.29,2.66,2.226,0.27,Clc1ccc(NC(=N/C(=N/C(C)C)N)N)cc1
+Propantheline,FALSE,35.53,35.53,3,0,368.4892,27,-1.77,1.49,-1.77,3.181,0.43,2,O=C(OCC[N+](C(C)C)(C(C)C)C)C2c3c(Oc1c2cccc1)cccc3
+Propylthiouracil,FALSE,41.13,73.22,2,2,170.2321,11,1.25,7.63,0.97,7.35,1.37,1.381,S=C1N/C(=C\C(=O)N1)CCC
+Protokylol,FALSE,91.18,91.18,6,4,331.36304,24,0.05,1.69,8.98,1.6,2.423,0.33,O1c2ccc(cc2OC1)CC(NCC(O)c3ccc(O)c(O)c3)C
+Pyridostigmine,FALSE,33.42,33.42,2,0,181.21172,13,-4.31,-4.26,-4.31,0.751,0.33,1,O=C(Oc1ccc[n+](c1)C)N(C)C
+Quinestrol,FALSE,29.46,29.46,2,1,364.52037,27,6.67,5.92,6.67,6.514,0.68,1,O(c1ccc2c(c1)CC[C@H]3[C@@H]4CC[C@](C#C)(O)[C@@]4(C)CC[C@H]23)C5CCCC5
+Quinethazone,FALSE,101.29,109.67,4,3,289.73858,18,0.49,0.58,0.49,0.848,0.3,1,O=S(=O)(c2c(Cl)cc1c(C(=O)NC(N1)CC)c2)N
+Quinidine,FALSE,45.59,45.59,4,1,324.41676,24,1.6,2.79,9.28,3.44,2.733,0.45,O(c4cc1c(nccc1[C@H](O)[C@@H]2N3CC[C@@H](C2)[C@@H](/C=C)C3)cc4)C
+Rabeprazole,FALSE,77.1,96.31,5,1,359.44263,25,1.83,2.08,4.54,1.83,2.366,0.33,O=S(c2nc1ccccc1n2)Cc3nccc(OCCCOC)c3C
+Raloxifene,FALSE,70,98.24,5,2,473.58327,34,5.63,6.86,8.03,6.8,6.37,0.25,O=C(c1c3ccc(O)cc3sc1c2ccc(O)cc2)c5ccc(OCCN4CCCCC4)cc5
+Raltegravir,FALSE,150.01,150.01,7,3,444.41634,32,-3.48,4.5,1.16,-0.68,-0.291,0.3,Cc1nnc(o1)C(=O)NC(C)(C)C\3=N\C(C(=O)NCc2ccc(F)cc2)=C(\O)C(=O)N/3C
+Ranolazine,FALSE,74.27,74.27,6,2,427.53651,31,3.44,1.01,7.82,3.47,2.991,0.46,O=C(Nc1c(cccc1C)C)CN3CCN(CC(O)COc2ccccc2OC)CC3
+Regorafenib,FALSE,92.35,92.35,4,3,482.81541,33,5.25,5.18,5.26,4.381,0.1,3,CNC(=O)c1cc(ccn1)Oc2ccc(c(c2)F)NC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl
+Repaglinide,FALSE,78.86,78.86,5,2,452.58573,33,1.8,4.19,6.02,5.78,4.69,5.307,O=C(O)c1ccc(cc1OCC)CC(=O)N[C@H](c2ccccc2N3CCCCC3)CC(C)C
+Reserpine,FALSE,117.78,117.78,10,1,608.67869,44,3.81,3.86,7.25,4.05,4.242,0.52,O=C(OC)[C@H]6[C@H]4C[C@@H]3c2nc1cc(OC)ccc1c2CCN3C[C@H]4C[C@@H](OC(=O)c5cc(OC)c(OC)c(OC)c5)[C@@H]6OC
+Ribavirin,FALSE,143.71,143.71,7,4,244.20467,17,-2.26,-2.85,-2.26,-2.746,0.62,1,OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N2N=C(C(N)=O)N=C2
+Riociguat,FALSE,138.07,138.07,8,2,422.41566,31,-0.31,1.84,1.95,-0.31,2.201,0.15,c14ncccc4c(-c(nc2N)nc(N)c2N(C)C(=O)OC)nn1Cc3ccccc3F
+Risedronate,FALSE,167.8,167.8,8,5,283.11226,17,-8.31,1.1,-2.62,5.07,-2.94,-0.263,OC(Cc1cccnc1)(P(=O)(O)O)P(=O)(O)O
+Ritodrine,FALSE,72.72,72.72,4,4,287.35354,21,-0.29,1.65,9.31,1.61,2.655,0.29,O[C@H](c1ccc(O)cc1)[C@@H](NCCc2ccc(O)cc2)C
+Ritonavir,FALSE,145.77,202.26,7,4,720.94422,50,5.28,4.94,2.48,5.28,5.237,0.43,CC(C)c4nc(CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3cncs3)cs4
+Rivaroxaban,FALSE,88.18,116.42,5,1,435.88131,29,1.84,2.39,1.84,1.984,0.32,2,c1cc(ccc1N2CCOCC2=O)N3C[C@@H](OC3=O)CNC(=O)c4ccc(s4)Cl
+Roflumilast,FALSE,60.45,60.45,4,1,403.20746,26,4.83,3,4.83,4.402,0.29,2,C1CC1COC2=C(C=CC(=C2)C(=O)NC3=C(C=NC=C3Cl)Cl)OC(F)F
+Rosiglitazone,FALSE,71.53,96.83,6,1,357.42676,25,1.47,6.34,3.02,6.5,2.56,3.462,O=C1NC(=O)SC1Cc3ccc(OCCN(c2ncccc2)C)cc3
+Rosuvastatin,FALSE,140.91,149.3,8,3,481.53762,33,-2.71,4.25,1.9,0.42,2.427,0.41,O=S(=O)(N(c1nc(c(c(n1)C(C)C)/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c2ccc(F)cc2)C)C
+Ruxolitinib,FALSE,83.18,83.18,4,1,306.36501,23,1.69,2.18,2.57,1.69,2.741,0.41,C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3
+Sapropterin,FALSE,132,132,8,6,241.2471,17,-4.95,-3.69,9.2,-4.22,-2.336,0.56,O=C2\N=C(/NC=1NC[C@@H](NC=12)[C@@H](O)[C@@H](O)C)N
+Saquinavir,FALSE,166.75,166.75,7,5,670.8408,49,4.41,4.73,7.61,4.44,3.667,0.5,O=C(N)C[C@H](NC(=O)c1nc2c(cc1)cccc2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN5[C@H](C(=O)NC(C)(C)C)C[C@@H]4CCCC[C@@H]4C5
+Sibutramine,FALSE,3.24,3.24,1,0,279.84804,19,3.2,5.59,9.69,5.43,5.176,0.65,ClC1=CC=C(C2(CCC2)C(CC(C)C)N(C)C)C=C1
+Sildenafil,FALSE,109.13,117.51,7,1,474.57639,33,2.25,1.98,6.03,2.27,2.247,0.5,CN1CCN(S(=O)(C2=CC=C(OCC)C(C3=NC4=C(N(C)N=C4CCC)C(N3)=O)=C2)=O)CC1
+Silodosin,FALSE,97.05,97.05,6,3,495.53448,35,1.05,2.97,8.93,2.52,3.451,0.48,FC(F)(F)COc3ccccc3OCCN[C@H](C)Cc1cc2c(c(c1)C(=O)N)N(CC2)CCCO
+Simeprevir,FALSE,156.88,193.5,9,2,749.93908,52,3.05,4.47,5.3,3.01,4.99,4.705,Cc1c(ccc2c1nc(cc2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C\[C@@H]5C[C@]5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)c7nc(cs7)C(C)C)OC
+Sitagliptin,FALSE,77.04,77.04,4,1,407.31361,28,1.21,0.69,7.21,1.3,1.93,0.44,Fc1cc(c(F)cc1F)C[C@@H](N)CC(=O)N3Cc2nnc(n2CC3)C(F)(F)F
+Sodium,FALSE,40.12,40.12,2,0,163.19314,12,-0.19,4.76,2.28,2.42,0.932,0.3,O=C([O-])CCCC1=CC=CC=C1
+Sofosbuvir,FALSE,162.53,162.53,9,3,529.45252,36,1.61,0.84,1.62,1.302,0.5,1,C[C@@H](C(OC(C)C)=O)N[P@](OC[C@@H]1[C@H]([C@@](F)([C@@H](O1)N2C=CC(NC2=O)=O)C)O)(OC3=CC=CC=C3)=O
+Sotalol,FALSE,78.43,86.81,4,3,272.3638,18,-1.6,0.23,0.32,0.494,0.5,1,O=S(=O)(Nc1ccc(cc1)C(O)CNC(C)C)C
+Sparfloxacin,FALSE,98.9,98.9,7,3,392.39978,28,-0.54,6.26,-0.1,8.59,1.2,1.649,C[C@@H]1CN(C[C@@H](N1)C)c2c(c(c3c(c2F)n(cc(c3=O)C(=O)O)C4CC4)N)F
+Spirapril,FALSE,95.94,146.54,8,2,466.61399,31,-0.48,2.99,1.05,5.28,3.16,3.001,O=C(OCC)[C@@H](N[C@H](C(=O)N2[C@H](C(=O)O)CC1(SCCS1)C2)C)CCc3ccccc3
+Spironolactone,FALSE,60.44,85.74,5,0,416.57347,29,3.12,2.84,3.12,3.731,0.79,0,O=C5O[C@@]4([C@@]3([C@H]([C@@H]2[C@H](SC(=O)C)C/C1=C/C(=O)CC[C@]1(C)[C@H]2CC3)CC4)C)CC5
+Stanozolol,FALSE,48.91,48.91,2,2,328.49157,24,5.53,4.56,3.86,5.53,3.849,0.86,O[C@@]5(C)CC[C@H]4[C@H]3[C@@H]([C@]2(Cc1c(nnc1)C[C@@H]2CC3)C)CC[C@@]45C
+Stavudine,FALSE,78.87,78.87,4,2,224.21328,16,-0.86,-0.49,-0.86,-0.321,0.4,0,O=C1/C(=C\N(C(=O)N1)[C@@H]/2O[C@@H](\C=C\2)CO)C
+Succimer,FALSE,74.59,152.19,6,4,182.21804,10,-2.82,2.74,-1.48,1.93,0.279,0.5,O=C(O)[C@@H](S)[C@@H](S)C(=O)O
+Sulfacytine,FALSE,104.86,113.24,5,2,294.32955,20,-2.49,2.78,-0.33,-0.49,0.208,0.17,CCN1C=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC1=O
+Sulfadoxine,FALSE,116.43,124.8,7,2,310.32896,21,-1.49,6.16,1.23,0.34,0.837,0.17,COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N
+Sulfameter,FALSE,107.2,115.58,6,2,280.30298,19,-0.48,6.69,0.65,0.42,0.297,0.09,O=S(=O)(Nc1ncc(OC)cn1)c2ccc(N)cc2
+Sulfamethizole,FALSE,97.97,134.59,5,2,270.3313,17,-1.17,5.51,0.42,0.51,0.772,0.11,O=S(=O)(Nc1nnc(s1)C)c2ccc(N)cc2
+Sulfamethoxazole,FALSE,98.22,106.6,4,2,253.27763,17,-0.32,5.81,0.56,0.89,0.709,0.1,O=S(=O)(Nc1noc(c1)C)c2ccc(N)cc2
+Sulfaphenazole,FALSE,90.01,98.39,4,2,314.36226,22,0.98,6.47,2.07,1.52,1.922,0,O=S(=O)(c1ccc(N)cc1)Nc3ccnn3c2ccccc2
+Sulfasalazine,FALSE,141.31,149.69,8,3,398.39255,28,0.03,2.88,3.88,3.18,3.463,0,O=S(=O)(Nc1ccccn1)c3ccc(/N=N/c2cc(C(O)=O)c(O)cc2)cc3
+Sulfinpyrazone,FALSE,57.69,76.9,3,0,404.4815,29,-0.2,5.44,1.66,2.3,3.434,0.13,O=C2N(c1ccccc1)N(C(=O)C2CCS(=O)c3ccccc3)c4ccccc4
+Sulfoxone,FALSE,132.79,179.59,8,4,404.48164,25,-6.5,2.58,-1.21,-2,1.132,0.14,OS(=O)CNc1ccc(cc1)S(=O)(=O)c2ccc(NCS(=O)O)cc2
+Sumatriptan,FALSE,65.2,73.58,3,2,295.40043,20,-1.21,0.74,9.49,0.67,1.436,0.43,O=S(=O)(NC)Cc1cc2c(cc1)ncc2CCN(C)C
+Sunitinib,FALSE,77.23,77.23,3,3,398.47378,29,1.33,3,9.78,3.15,2.997,0.36,CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C\2/c3cc(ccc3NC2=O)F)C
+Tamsulosin,FALSE,99.88,108.26,6,2,408.51172,28,0.86,2.17,9.03,2.24,2.719,0.4,CCOc1ccccc1OCCN[C@@H](C)Cc1ccc(OC)c(c1)S(=O)(=O)N
+Tedizolid,FALSE,106.26,106.26,7,1,370.3378,27,1.56,1.28,1.56,1.784,0.24,3,O=C4O[C@H](CN4c3cc(F)c(c1ccc(nc1)c2nn(nn2)C)cc3)CO
+Tegaserod,FALSE,85.29,85.29,3,4,301.38671,22,2.41,2.81,9.65,2.91,3.131,0.38,CCCCCNC(=N)N\N=C\c2cnc1ccc(cc12)OC
+Telaprevir,FALSE,179.56,179.56,8,4,679.84932,49,3.93,5.35,3.93,2.685,0.72,1,CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)c5cnccn5
+Telithromycin,FALSE,171.85,171.85,13,1,812.0037,58,3.79,3.75,8.13,4.52,4.172,0.72,O=C2[C@@H]([C@@H](O[C@@H]1O[C@@H](C[C@H](N(C)C)[C@H]1O)C)[C@@](OC)(C)C[C@H](C(=O)[C@H](C)[C@H]3N(C(=O)O[C@]3(C)[C@H](OC(=O)[C@@H]2C)CC)CCCCn4cc(nc4)c5cccnc5)C)C
+Tenofovir,FALSE,146.19,146.19,8,3,287.21232,19,-5.63,2.09,-1.56,4.36,-1.71,-0.911,O=P(O)(O)CO[C@H](C)Cn1c2ncnc(c2nc1)N
+Testolactone,FALSE,43.37,43.37,3,0,300.39206,22,2.52,2.63,2.52,3.263,0.68,0,CC12CCC3C(C1CCC(=O)O2)CCC4=CC(=O)C=CC34C
+Thiabendazole,FALSE,41.57,69.81,2,1,201.24768,14,2.47,2.36,3.58,2.47,2.368,0,[nH]1c2ccccc2nc1c3cscn3
+Thioguanine,FALSE,79.09,111.18,5,3,167.1917,11,-0.16,-1.88,11.12,-0.16,-4.20E-02,0,S=C2/N=C(\Nc1ncnc12)N
+Ticagrelor,FALSE,138.44,163.74,10,4,522.56802,36,1.9,2.55,3.12,1.9,2.703,0.57,CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)N[C@@H]4C[C@H]4C5=CC(=C(C=C5)F)F
+Ticlopidine,FALSE,3.24,31.47,1,0,263.78566,17,3.6,4.39,7.1,3.77,3.665,0.29,Clc1ccccc1CN3Cc2c(scc2)CC3
+Tiludronate,FALSE,134.68,159.97,7,4,318.60828,17,-5.75,0.83,0.26,-0.32,2.281,0.14,c1cc(ccc1SC(P(=O)(O)O)P(=O)(O)O)Cl
+Tinidazole,FALSE,97.78,106.16,5,0,247.27152,16,-0.27,-0.32,2.3,-0.27,0.149,0.62,[O-][N+](=O)c1cnc(n1CCS(=O)(=O)CC)C
+Tiopronin,FALSE,66.4,105.19,4,3,163.19485,10,-4.01,3.4,-0.23,-0.33,-0.362,0.6,CC(S)C(=O)NCC(O)=O
+Tipranavir,FALSE,105.58,113.96,6,2,602.66432,42,3.19,4.5,7.76,7.21,6.948,0.35,CCC[C@]1(CC(/O)=C(\C(=O)O1)[C@H](CC)c3cccc(NS(=O)(=O)c2ccc(cn2)C(F)(F)F)c3)CCc4ccccc4
+Tofacitinib,FALSE,88.91,88.91,5,1,312.3696,23,-1.01,6.04,1.52,6.78,0.93,1.372,CC2CCN(C(=O)CC#N)CC2N(C)c3ncnc1nccc13
+Tolazamide,FALSE,78.5,86.89,4,2,311.39983,21,-0.13,5.03,1.34,3.26,1.71,2.483,O=S(=O)(c1ccc(cc1)C)NC(=O)NN2CCCCCC2
+Tolrestat,FALSE,49.77,81.86,4,1,357.34746,24,-0.25,3.49,3.43,3.41,3.458,0.25,CN(CC(=O)O)C(=S)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OC
+Torsemide,FALSE,100.19,108.57,5,3,348.41999,24,1.54,2.63,3.36,5.33,3.52,2.133,O=S(=O)(c2c(Nc1cc(ccc1)C)ccnc2)NC(=O)NC(C)C
+Tranexamic,FALSE,63.32,63.32,3,2,157.21019,11,-2.19,4.79,-1.8,10.27,0.32,0.725,NC[C@@H]1CC[C@H](CC1)C(O)=O
+Treprostinil,FALSE,86.99,86.99,5,3,390.51306,28,0.78,3.19,3.72,4.4,4.435,0.7,O=C(O)COC1=C2C[C@@]3([H])C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]3([H])CC2=CC=C1
+Triamterene,FALSE,129.62,129.62,7,3,253.26264,19,1.3,1.61,6.3,1.34,1.278,0,C3=C(C1=C(N=C2C(=N1)C(=NC(=N2)N)N)N)C=CC=C3
+Tridihexethyl,FALSE,20.23,20.23,1,1,318.51663,23,-1.81,1.32,-1.81,3.191,0.71,1,OC(c1ccccc1)(CC[N+](CC)(CC)CC)C2CCCCC2
+Trimethobenzamide,FALSE,69.26,69.26,6,1,388.45741,28,0.6,2.33,8.66,1.85,2.694,0.38,O=C(c1cc(OC)c(OC)c(OC)c1)NCc2ccc(OCCN(C)C)cc2
+Trimethoprim,FALSE,105.51,105.51,7,2,290.31772,21,0.67,0.98,7.25,0.79,1.543,0.29,COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N
+Trioxsalen,FALSE,39.44,39.44,2,0,228.24327,17,3.8,3.47,3.8,3.281,0.21,2,O=C/3Oc2c(c1oc(cc1cc2\C(=C\3)C)C)C
+Troleandomycin,FALSE,184.19,184.19,16,0,813.96838,57,2.79,4.2,7.84,3.36,3.039,0.88,O=C(O[C@@H]4[C@@H](N(C)C)C[C@H](O[C@H]4O[C@@H]3[C@H]([C@H](O[C@@H]1O[C@H]([C@H](OC(=O)C)[C@@H](OC)C1)C)[C@H](C(=O)O[C@H](C)[C@H](C)[C@H](OC(=O)C)[C@H](C(=O)[C@]2(OC2)C[C@@H]3C)C)C)C)C)C
+Trospium,FALSE,46.53,46.53,3,1,392.51059,29,0.7,-1.16,0.7,2.349,0.48,2,OC(c1ccccc1)(c2ccccc2)C(=O)O[C@@H]3C[C@@H]5CC[C@H](C3)[N+]45CCCC4
+Trovafloxacin,FALSE,99.76,99.76,7,2,416.3533,30,-1.11,5.8,0.33,7.92,0.96,2.213,O=C(O)C2=CN(c1nc(c(F)cc1C2=O)N3C[C@H]4[C@H](N)[C@H]4C3)c5ccc(F)cc5F
+Uracil,FALSE,61.44,61.44,3,2,252.09784,15,1.11,0.6,1.13,0.284,0.5,0,O=C1C(\N(CCCl)CCCl)=C/NC(=O)N1
+Valsartan,FALSE,112.07,112.07,6,2,435.51876,32,0.01,3.53,4.86,4.74,4.448,0.38,O=C(O)[C@@H](N(C(=O)CCCC)Cc3ccc(c1ccccc1c2nnnn2)cc3)C(C)C
+Vandetanib,FALSE,59.51,59.51,6,1,475.35396,30,4.01,5.84,9.27,5.5,5.087,0.36,CN1CCC(CC1)COc2cc3c(cc2OC)c(ncn3)Nc4ccc(cc4F)Br
+Vemurafenib,FALSE,91.92,100.3,4,2,489.92212,33,3.19,4.17,4.26,4.813,0.13,4,CCCS(=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(Cl)cc4
+Vismodegib,FALSE,76.13,84.51,4,1,421.29706,27,2.98,2.74,3.73,2.98,4.265,0.05,CS(=O)(=O)C1=CC(=C(C=C1)C(=O)NC2=CC(=C(C=C2)Cl)C3=CC=CC=N3)Cl
+Vorapaxar,FALSE,77.52,77.52,5,1,492.58172,36,4.54,4.34,3.66,4.54,5.261,0.48,Fc1cccc(c1)c2ccc(nc2)\C=C\[C@H]4[C@H]3[C@@H](C[C@H](NC(=O)OCC)CC3)C[C@H]5C(=O)O[C@@H]([C@@H]45)C
+Zafirlukast,FALSE,115.73,124.11,6,2,575.67522,41,4.28,4.01,7.09,6.15,6.299,0.29,O=S(=O)(c1ccccc1C)NC(=O)c2ccc(c(OC)c2)Cc4c3cc(ccc3n(c4)C)NC(=O)OC5CCCC5
+Zidovudine,FALSE,128.62,128.62,6,2,267.24132,19,-0.53,0.04,-0.53,-0.163,0.6,0,O=C1NC(C(C)=CN1[C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])C2)=O
+Zileuton,FALSE,66.56,94.8,2,2,236.29018,16,3.74,2.48,3.74,1.926,0.18,2,O=C(N)N(O)C(c2sc1ccccc1c2)C
+Abiraterone,TRUE,33.12,33.12,2,1,349.50904,26,5.7,5.17,5.31,5.7,4.223,0.62,O[C@@H]2C/C1=C/C[C@@H]4[C@@H]([C@@]1(C)CC2)CC[C@@]3(C(=C/C[C@H]34)\c5cccnc5)C
+Acebutolol,TRUE,87.66,87.66,5,3,336.42591,24,-0.11,1.71,9.41,1.95,1.615,0.56,O=C(Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C)CCC
+Acetaminophen,TRUE,49.33,49.33,2,2,151.16256,11,0.34,0.49,0.34,0.708,0.12,1,CC(NC1=CC=C(O)C=C1)=O
+Acetazolamide,TRUE,115.04,151.66,5,2,222.24543,13,-0.76,7.44,-0.98,-0.26,-0.579,0.25,O=S(=O)(c1nnc(s1)NC(=O)C)N
+Acetophenazine,TRUE,47.02,72.32,6,1,411.56025,29,2.87,2.71,8.52,3.22,3.233,0.43,O=C(c2cc1N(c3c(Sc1cc2)cccc3)CCCN4CCN(CCO)CC4)C
+Acitretin,TRUE,46.53,46.53,3,1,326.42933,24,3.03,4.66,6.07,5.73,5.666,0.29,O=C(O)\C=C(\C=C\C=C(\C=C\c1c(cc(OC)c(c1C)C)C)C)C
+Afatinib,TRUE,88.61,88.61,7,2,485.9384,34,3.03,4.49,8.01,3.59,3.917,0.29,CN(C)C\C=C\C(=O)Nc3cc1c(Nc(cc2Cl)ccc2F)ncnc1cc3OC4COCC4
+Albendazole,TRUE,67,92.31,4,2,265.3314,18,3.06,3.46,5.62,3.07,3.065,0.33,O=C(OC)Nc2nc1ccc(SCCC)cc1n2
+Almotriptan,TRUE,56.41,64.79,3,1,335.46429,23,-0.02,1.79,9.48,1.89,2.103,0.53,O=S(=O)(N1CCCC1)Cc3cc2c(cnc2cc3)CCN(C)C
+Alprazolam,TRUE,43.07,43.07,3,0,308.76491,22,2.5,2.56,2.28,2.5,3.513,0.12,ClC1=CC2=C(C=C1)N3C(C)=NN=C3CN=C2C4=CC=CC=C4
+Alprenolol,TRUE,41.49,41.49,3,2,249.34862,18,0.79,2.65,9.45,2.88,2.639,0.47,O(c1ccccc1C\C=C)CC(O)CNC(C)C
+Amantadine,TRUE,26.02,26.02,1,1,151.24868,11,-0.69,2,10.76,2.22,1.495,1,NC13CC2CC(CC(C1)C2)C3
+Aminoglutethimide,TRUE,72.19,72.19,3,2,232.27834,17,1.41,0.77,4.41,1.41,1.479,0.38,O=C1NC(=O)CCC1(c2ccc(N)cc2)CC
+Amitriptyline,TRUE,3.24,3.24,1,0,277.40332,21,3.15,4.85,9.18,4.92,4.772,0.3,c3cc2c(/C(c1c(cccc1)CC2)=C\CCN(C)C)cc3
+Amlodipine,TRUE,99.88,99.88,7,2,408.87589,28,2.64,3.43,8.97,4.16,1.576,0.4,Clc1ccccc1C2C(=C(/N/C(=C2/C(=O)OCC)COCCN)C)\C(=O)OC
+Amoxapine,TRUE,36.86,36.86,4,1,313.78144,22,1.2,3.41,8.62,2.35,2.897,0.24,Clc2ccc1Oc4c(/N=C(\c1c2)N3CCNCC3)cccc4
+Amphetamine,TRUE,26.02,26.02,1,1,135.20622,10,-0.63,1.74,9.94,1.81,1.634,0.33,NC(CC1=CC=CC=C1)C
+Anileridine,TRUE,55.56,55.56,4,1,352.46992,26,2.05,3.1,8.73,3.02,3.603,0.41,O=C(OCC)C3(c1ccccc1)CCN(CCc2ccc(N)cc2)CC3
+Aniracetam,TRUE,46.61,46.61,3,0,219.23652,16,0.27,0.72,0.27,1.791,0.33,1,O=C2N(C(=O)c1ccc(OC)cc1)CCC2
+Apomorphine,TRUE,43.7,43.7,3,2,267.32238,20,2.51,2.49,7.88,3.05,3.116,0.29,OC1=C(O)C(C2=CC=CC3=C2[C@@H](C4)N(C)CC3)=C4C=C1
+Aprepitant,TRUE,75.19,75.19,6,2,534.42666,37,4.23,4.83,4.35,4.23,4.635,0.39,FC(F)(F)c1cc(cc(c1)C(F)(F)F)[C@H](O[C@H]4OCCN(CC/2=N/C(=O)NN\2)[C@H]4c3ccc(F)cc3)C
+Aripiprazole,TRUE,44.81,44.81,4,1,448.38537,30,5.37,5.82,7.89,5.59,4.998,0.43,Clc4cccc(N3CCN(CCCCOc2ccc1c(NC(=O)CC1)c2)CC3)c4Cl
+Armodafinil,TRUE,60.16,79.37,2,1,273.3501,19,1.17,0.94,1.17,1.733,0.13,2,C1=CC=C(C=C1)C(C2=CC=CC=C2)[S@](=O)CC(=O)N
+Atomoxetine,TRUE,21.26,21.26,2,1,255.35474,19,0.69,3.94,10.12,3.28,3.577,0.29,CC1=C(C=CC=C1)O[C@H](CCNC)C2=CC=CC=C2
+Atropine,TRUE,49.77,49.77,4,1,289.36942,21,-0.94,1.3,9.98,1.53,1.721,0.59,CN3[C@H]1CC[C@@H]3C[C@@H](C1)OC(=O)C(CO)c2ccccc2
+Axitinib,TRUE,70.67,95.97,4,2,386.46952,28,4.15,3.33,4.06,4.15,4.492,0.05,O=C(NC)c4ccccc4Sc1ccc2c(c1)nnc2\C=C\c3ncccc3
+Azatadine,TRUE,16.13,16.13,2,0,290.40208,22,3.52,3.56,8.74,4.97,4.084,0.35,n4c3\C(=C1/CCN(C)CC1)c2ccccc2CCc3ccc4
+Baclofen,TRUE,63.31,63.31,3,2,213.66078,14,-0.94,4.04,-0.62,10.33,1.56,1.419,ClC1=CC=C(C(CC(O)=O)CN)C=C1
+Benzphetamine,TRUE,3.24,3.24,1,0,239.35534,18,2.95,4.38,8.88,4.43,4.185,0.29,N(C)(Cc1ccccc1)[C@@H](C)Cc2ccccc2
+Benztropine,TRUE,12.47,12.47,2,0,307.4293,23,2.14,3.52,10.54,4.96,3.875,0.43,CN4[C@@H]1CC[C@H]4C[C@H](C1)OC(c2ccccc2)c3ccccc3
+Bepridil,TRUE,15.71,15.71,3,0,366.53956,27,4.06,6.2,9.21,5.8,5.265,0.5,O(CC(C)C)CC(N1CCCC1)CN(c2ccccc2)Cc3ccccc3
+Bethanidine,TRUE,36.42,36.42,3,2,177.2462,13,-0.53,1.5,12.81,1.46,1.213,0.3,N(=C(/NCc1ccccc1)NC)\C
+Bexarotene,TRUE,37.29,37.29,2,1,348.47791,26,5.63,4.08,8.19,8.55,6.405,0.38,O=C(O)c1ccc(cc1)C(/c2c(cc3c(c2)C(CCC3(C)C)(C)C)C)=C
+Biperiden,TRUE,23.47,23.47,2,1,311.46106,23,2.17,4.94,9.58,4.01,3.648,0.62,OC(c1ccccc1)(CCN2CCCCC2)C4C3\C=C/C(C3)C4
+Bromazepam,TRUE,54.35,54.35,3,1,316.1527,19,1.65,1.7,2,1.65,2.327,0.07,BrC1=CC2=C(C=C1)NC(CN=C2C3=CC=CC=N3)=O
+Bromocriptine,TRUE,118.21,118.21,6,3,654.5945,43,5.08,6.58,6.72,5.15,4.363,0.59,BrC1=C(C[C@H]2N(C)C3)C4=C(C=CC=C4C2=C[C@H]3C(N[C@]5(C(C)C)O[C@@]6(N([C@@H](CC(C)C)C(N7CCC[C@H]76)=O)C5=O)O)=O)N1
+Bromodiphenhydramine,TRUE,12.47,12.47,2,0,334.2508,20,3.11,4.32,8.71,4.43,4.133,0.29,Brc1ccc(cc1)C(OCCN(C)C)c2ccccc2
+Brompheniramine,TRUE,16.13,16.13,2,0,319.23946,19,1.63,3.3,9.33,3.56,3.78,0.31,Brc1ccc(cc1)C(c2ncccc2)CCN(C)C
+Buclizine,TRUE,6.48,6.48,2,0,433.02801,31,6.11,8.06,6.98,6.22,7.121,0.36,Clc1ccc(cc1)C(c2ccccc2)N3CCN(CC3)Cc4ccc(cc4)C(C)(C)C
+Budipine,TRUE,3.24,3.24,1,0,293.44577,22,1.91,5.58,9.92,4.64,4.691,0.43,c1(ccccc1)C3(c2ccccc2)CCN(C(C)(C)C)CC3
+Bumetanide,TRUE,118.72,127.1,6,3,364.4161,25,-0.19,3.18,3.37,4.48,2.78,2.862,O=S(=O)(c2cc(cc(NCCCC)c2Oc1ccccc1)C(=O)O)N
+Buprenorphine,TRUE,62.16,62.16,5,2,467.64013,34,2.46,3.99,8.31,3.44,3.923,0.79,Oc7ccc5c1c7O[C@H]3[C@]6(OC)[C@H](C[C@@]2([C@H](N(CC[C@@]123)CC4CC4)C5)CC6)[C@@](O)(C)C(C)(C)C
+Bupropion,TRUE,29.1,29.1,2,1,239.74112,16,3.27,3.21,7.16,3.47,3.12,0.46,O=C(C(C)NC(C)(C)C)C1=CC=CC(Cl)=C1
+Buspirone,TRUE,69.64,69.64,6,0,385.50313,28,3.08,2.69,7.01,3.43,2.545,0.71,O=C1N(CCCCN2CCN(CC2)C3=NC=CC=N3)C(CC4(CCCC4)C1)=O
+Butabarbital,TRUE,75.27,75.27,3,2,212.24564,15,1.41,7.71,1.58,1.52,1.841,0.7,O=C1NC(=O)NC(=O)C1(C(C)CC)CC
+Cabergoline,TRUE,71.67,71.67,4,2,451.60427,33,0.55,4.17,9.41,2.43,3.56,0.54,O=C(NCC)N(C(=O)[C@@H]2C[C@@H]3c4cccc1c4c(cn1)C[C@H]3N(C2)C\C=C)CCCN(C)C
+Caffeine,TRUE,58.44,58.44,3,0,194.19059,14,-0.13,-0.04,-0.13,0.424,0.38,1,CN1C=NC2=C1C(=O)N(C(=O)N2C)C
+Carbamazepine,TRUE,46.33,46.33,1,1,236.26858,18,2.67,2.38,2.67,2.679,0,2,c1ccc2c(c1)C=Cc3ccccc3N2C(=O)N
+Carbinoxamine,TRUE,25.36,25.36,3,0,290.78786,20,1.5,2.67,8.65,2.76,3.22,0.31,Clc1ccc(cc1)C(OCCN(C)C)c2ncccc2
+Carisoprodol,TRUE,90.65,90.65,4,2,260.32996,18,2.15,2.34,2.15,2.199,0.83,0,O=C(OCC(COC(=O)NC(C)C)(C)CCC)N
+Carvedilol,TRUE,75.74,75.74,5,3,406.47424,30,3.1,4.04,8.38,4.12,4.014,0.25,O(c4ccccc4OCCNCC(O)COc3cccc2c3c1c(cccc1)n2)C
+Cevimeline,TRUE,12.47,37.77,3,0,199.31308,13,-0.84,1.14,9.51,1.23,1.035,1,O1[C@H](SC[C@@]12CN3CCC2CC3)C
+Chlophedianol,TRUE,23.47,23.47,2,1,289.7998,20,2.16,3.63,9.43,3.81,3.559,0.29,Clc1ccccc1C(O)(c2ccccc2)CCN(C)C
+Chloramphenicol,TRUE,115.38,115.38,5,3,323.12937,20,1.02,1.28,1.02,1.025,0.36,1,c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
+Chlordiazepoxide,TRUE,53.14,53.14,3,1,299.75486,21,2.16,3.79,2.38,2.16,2.297,0.12,ClC1=CC2=C(N=C(NC)C[N+]([O-])=C2C3=CC=CC=C3)C=C1
+Chlormezanone,TRUE,54.45,62.83,3,0,273.73587,17,0.86,1.57,0.86,1.559,0.36,1,O=S1(CCC(N(C)C1C2=CC=C(C=C2)Cl)=O)=O
+Chlorphentermine,TRUE,26.02,26.02,1,1,183.67786,12,0.46,2.85,9.76,2.75,2.503,0.4,Clc1ccc(cc1)CC(N)(C)C
+Chlorpromazine,TRUE,6.48,31.78,3,0,318.86415,21,3.26,5.3,9.41,5.2,4.739,0.29,CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
+Chlorprothixene,TRUE,3.24,28.54,2,0,315.86021,21,4.41,5.48,9.05,6.05,5.124,0.22,Clc2cc1C(\c3c(Sc1cc2)cccc3)=C/CCN(C)C
+Chlorzoxazone,TRUE,38.33,38.33,2,1,169.56515,11,2.15,1.87,2.19,2.004,0,1,Clc2cc1c(OC(=O)N1)cc2
+Cilostazol,TRUE,81.93,81.93,5,1,369.46067,27,3.05,3.53,2.19,3.05,3.579,0.6,O=C4Nc3c(cc(OCCCCc1nnnn1C2CCCCC2)cc3)CC4
+Cinacalcet,TRUE,12.03,12.03,1,1,357.41198,26,3.96,6.35,9.19,5.74,5.956,0.27,FC(F)(F)c1cccc(c1)CCCN[C@@H](c3c2ccccc2ccc3)C
+Citalopram,TRUE,36.26,36.26,3,0,324.39194,24,0.39,3.13,9.57,2.51,3.721,0.35,Fc1ccc(cc1)C3(OCc2cc(C#N)ccc23)CCCN(C)C
+Clemastine,TRUE,12.47,12.47,2,0,343.89024,24,3.04,5.45,10.23,5.69,4.806,0.43,Clc1ccc(cc1)[C@](OCC[C@@H]2N(C)CCC2)(c3ccccc3)C
+Clidinium,TRUE,46.53,46.53,3,1,352.44674,26,0.83,-0.05,0.83,1.795,0.41,2,O=C(OC2C1CC[N+](CC1)(C)C2)C(O)(c3ccccc3)c4ccccc4
+Clobazam,TRUE,40.62,40.62,2,0,300.73962,21,1.67,2.44,1.69,2.738,0.12,2,ClC1=CC(N(C2=CC=CC=C2)C(CC(N3C)=O)=O)=C3C=C1
+Clomipramine,TRUE,6.48,6.48,2,0,314.85232,22,3.41,5.92,9.46,5.39,5.052,0.37,ClC1=CC(N(CCCN(C)C)C2=C(CC3)C=CC=C2)=C3C=C1
+Clonazepam,TRUE,87.28,87.28,4,1,315.71119,22,2.34,2.38,2.34,2.859,0.07,2,[O-][N+](C1=CC2=C(C=C1)NC(CN=C2C3=CC=CC=C3Cl)=O)=O
+Clozapine,TRUE,30.86,30.86,4,1,326.82326,23,1.96,3.71,7.14,2.36,3.422,0.28,CN1CCN(CC1)C2=Nc3cc(ccc3Nc4c2cccc4)Cl
+Cycloserine,TRUE,64.34,64.34,3,2,102.09194,7,-1.85,-1.19,5.93,-1.84,-1.788,0.67,O=C1NOC[C@H]1N
+Danazol,TRUE,46.26,46.26,2,1,337.45527,25,4.7,3.93,4.7,4.874,0.68,1,C#C[C@]5(O)CC[C@H]4[C@H]3[C@@H]([C@@]2(/C(=C\c1oncc1C2)CC3)C)CC[C@@]45C
+Dapsone,TRUE,86.18,94.56,4,2,248.30088,17,0.94,0.89,0.94,1.439,0,2,O=S(=O)(c1ccc(N)cc1)c2ccc(N)cc2
+Dasatinib,TRUE,106.51,134.75,8,3,488.00553,33,1.84,3.03,6.59,2.25,3.769,0.36,Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)CCO)Cl
+Desloratadine,FALSE,24.92,24.92,2,1,310.82056,22,4.11,3.83,10.27,6.77,4.213,0.32,Clc4cc2c(C(/c1ncccc1CC2)=C3/CCNCC3)cc4
+Desvenlafaxine,TRUE,43.7,43.7,3,2,263.3752,19,0.52,2.68,9.33,2.26,2.796,0.62,OC2(C(c1ccc(O)cc1)CN(C)C)CCCCC2
+Dexmethylphenidate,TRUE,38.33,38.33,3,1,233.30615,17,0.47,2.56,9.51,2.54,2.18,0.5,O=C([C@@H]([C@@H]1NCCCC1)C2=CC=CC=C2)OC
+Dextromethorphan,TRUE,12.47,12.47,2,0,271.3972,20,2.39,3.94,9.13,4.11,3.674,0.67,CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc4c3cc(cc4)OC
+Dicyclomine,TRUE,29.54,29.54,3,0,309.4867,22,4.23,6.14,9.24,6.05,5.105,0.95,O=C(OCCN(CC)CC)C1(CCCCC1)C2CCCCC2
+Diethylpropion,TRUE,20.31,20.31,2,0,205.29606,15,1.84,2.85,8.49,2.95,2.757,0.46,O=C(c1ccccc1)C(N(CC)CC)C
+Difenoxin,TRUE,64.33,64.33,4,1,424.53412,32,2.53,3.55,2.13,9.17,5.04,5.114,C(CCN1CCC(CC1)(C(O)=O)C2=CC=CC=C2)(C3=CC=CC=C3)(C4=CC=CC=C4)C#N
+Dihydrocodeine,TRUE,41.93,41.93,4,1,301.38011,22,0.26,1.26,8.43,1.39,1.947,0.67,O[C@@H]1[C@@H]2OC3=C(OC)C=CC4=C3[C@@]2([C@H]5CC1)CCN(C)[C@@H]5C4
+Diltiazem,TRUE,59.08,84.38,6,0,414.51783,29,2.26,3.65,8.94,3.63,3.093,0.36,O=C2N(c3c(S[C@@H](c1ccc(OC)cc1)[C@H]2OC(=O)C)cccc3)CCN(C)C
+Diphenylpyraline,TRUE,12.47,12.47,2,0,281.39202,21,3.49,3.21,8.78,4.54,3.357,0.37,O(C(c1ccccc1)c2ccccc2)C3CCN(C)CC3
+Disulfiram,TRUE,6.48,121.26,4,0,296.5392,16,3.88,3.88,3.88,4.551,0.8,0,CCN(CC)C(=S)SSC(=S)N(CC)CC
+Dolasetron,TRUE,62.4,62.4,4,1,324.3737,24,2.79,2.34,6.22,2.82,2.035,0.47,O=C5CN4[C@@H]1C[C@H]5C[C@H]4C[C@H](C1)OC(=O)c3cnc2ccccc23
+Donepezil,TRUE,38.77,38.77,4,0,379.49195,28,3.27,4.6,8.84,4.71,4.569,0.46,O=C2c1cc(OC)c(OC)cc1CC2CC4CCN(Cc3ccccc3)CC4
+Dronabinol,TRUE,29.46,29.46,2,1,314.4617,23,7.68,7.24,7.68,6.109,0.62,1,CCCCCc1cc(c2c(c1)OC([C@H]3[C@H]2C=C(CC3)C)(C)C)O
+Dronedarone,TRUE,88.85,97.22,5,1,556.75645,39,5.4,8.57,9.44,7.58,7.015,0.52,O=S(=O)(Nc3cc1c(oc(c1C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)CCCC)cc3)C
+Duloxetine,TRUE,21.26,49.5,2,1,297.41456,21,1.24,4.26,10.02,3.73,3.618,0.22,CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32
+Dutasteride,TRUE,58.2,58.2,2,2,528.52971,37,5.61,4.94,5.61,5.703,0.63,1,FC(F)(F)c1cc(c(cc1)C(F)(F)F)NC(=O)[C@@H]3[C@]2(CC[C@H]4[C@H]([C@@H]2CC3)CC[C@H]5NC(=O)\C=C/[C@]45C)C
+Efavirenz,TRUE,38.33,38.33,2,1,315.67496,21,4.84,3.73,4.84,4.381,0.36,1,FC(F)([C@]1(OC(NC2=CC=C(C=C21)Cl)=O)C#CC3CC3)F
+Eletriptan,TRUE,53.17,61.55,3,1,382.51903,27,0.33,3.35,10.35,3.08,4.438,0.36,O=S(=O)(c1ccccc1)CCc4ccc2c(c(cn2)C[C@@H]3N(C)CCC3)c4
+Eliglustat,TRUE,71.03,71.03,5,2,404.54293,29,2.08,4.83,9.59,3.61,3.808,0.7,CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)O
+Entacapone,TRUE,130.38,130.38,6,2,305.286,22,0.36,5.15,1.76,2.38,1.658,0.29,[O-][N+](=O)c1cc(\C=C(/C#N)C(=O)N(CC)CC)cc(O)c1O
+Enzalutamide,TRUE,76.44,108.53,4,1,464.43595,32,2.13,3.35,2.13,4.334,0.24,2,N#Cc1c(C(F)(F)F)cc(N2C(C(C)(C)N(c3ccc(C(N(C)[H])=O)c(F)c3)C2=S)=O)cc1
+Erlotinib,TRUE,74.73,74.73,7,1,393.43572,29,2.38,4.34,5.06,2.39,4.309,0.27,COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C
+Eszopiclone,TRUE,91.76,91.76,7,0,388.80827,27,-0.41,1.25,6.29,-0.33,1.386,0.35,O=C(O[C@H]3c1nccnc1C(=O)N3c2ncc(Cl)cc2)N4CCN(C)CC4
+Ethchlorvynol,TRUE,20.23,20.23,1,1,144.59876,9,2.06,1.57,2.06,2.263,0.43,0,Cl[C@H]=CC(C#C)(O)CC
+Ethinamate,TRUE,52.32,52.32,2,1,167.20502,12,1.47,1.92,1.47,2.717,0.67,0,O=C(OC1(C#C)CCCCC1)N
+Ethionamide,TRUE,38.9,71,2,1,166.2434,11,1.22,1.73,4.34,1.22,1.53,0.25,S=C(c1ccnc(c1)CC)N
+Ethopropazine,TRUE,6.48,31.78,3,0,312.47225,22,3.51,5.46,9.88,5.84,5.088,0.37,S2c1ccccc1N(c3c2cccc3)CC(N(CC)CC)C
+Ethosuximide,TRUE,46.17,46.17,2,1,141.16773,10,0.38,0.4,0.38,0.737,0.71,0,O=C1NC(=O)CC1(C)CC
+Ethotoin,TRUE,49.41,49.41,2,1,204.22518,15,0.77,1.48,0.86,1.637,0.27,1,O=C2NC(c1ccccc1)C(=O)N2CC
+Ezogabine,TRUE,76.38,76.38,4,3,303.33142,22,0.8,2,5.25,0.81,2.793,0.19,O=C(OCC)Nc1ccc(cc1N)NCc2ccc(F)cc2
+Famotidine,TRUE,175.83,237.75,9,4,337.4454,20,-1.03,-0.58,7.93,-0.4,-1.135,0.38,O=S(=O)(N=C(N)CCSCc1nc(/N=C(/N)N)sc1)N
+Febuxostat,TRUE,83.21,111.45,5,1,316.37483,22,1.73,4.1,3.18,4.87,3.514,0.31,N#Cc1c(OCC(C)C)ccc(c1)c2nc(c(s2)C(=O)O)C
+Felbamate,TRUE,104.64,104.64,4,2,238.23986,17,1.2,0.5,1.2,0.984,0.27,1,O=C(OCC(c1ccccc1)COC(=O)N)N
+Felodipine,TRUE,64.63,64.63,5,1,384.25375,25,4.83,5.3,2.73,4.83,3.549,0.33,O=C(OCC)\C1=C(\N/C(=C(/C(=O)OC)C1c2cccc(Cl)c2Cl)C)C
+Fenofibrate,TRUE,52.6,52.6,4,0,360.83134,25,4.8,5.23,4.8,5.111,0.3,2,O=C(c1ccc(Cl)cc1)c2ccc(OC(C(=O)OC(C)C)(C)C)cc2
+Fentanyl,TRUE,23.55,23.55,2,0,336.47052,25,2.81,3.62,8.78,3.89,3.838,0.41,O=C(CC)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3
+Finasteride,TRUE,58.2,58.2,2,2,372.54414,27,3.24,3.01,3.24,3.174,0.83,0,O=C(NC(C)(C)C)[C@@H]2[C@]1(CC[C@H]3[C@H]([C@@H]1CC2)CC[C@H]4NC(=O)\C=C/[C@]34C)C
+Fingolimod,TRUE,66.48,66.48,3,3,307.47082,22,2.8,5.06,8.71,5.25,4.199,0.68,OCC(N)(CCc1ccc(cc1)CCCCCCCC)CO
+Flibanserin,TRUE,38.82,38.82,3,1,390.40214,28,4.01,5.24,7.98,4.07,3.609,0.35,FC(F)(F)c4cc(N3CCN(CCN2c1ccccc1NC2=O)CC3)ccc4
+Fluconazole,TRUE,81.64,81.64,5,1,306.27078,22,0.5,-0.44,2.94,0.5,0.75,0.23,Fc1ccc(c(F)c1)C(O)(Cn2ncnc2)Cn3ncnc3
+Flucytosine,TRUE,67.48,67.48,3,2,129.09246,9,-2.81,-1.64,2.9,-2.36,-0.618,0,FC=1\C=N/C(=O)NC=1N
+Fluoxetine,TRUE,21.26,21.26,2,1,309.32612,22,1.56,4.57,10.06,4.09,4.033,0.29,CNCCC(c1ccccc1)Oc2ccc(cc2)C(F)(F)F
+Flurazepam,TRUE,35.9,35.9,3,0,387.87822,27,1.64,4.21,9.79,4,4.213,0.33,FC1=CC=CC=C1C2=NCC(N(CCN(CC)CC)C3=C2C=C(C=C3)Cl)=O
+Flurbiprofen,TRUE,37.29,37.29,2,1,244.26092,18,0.98,4.14,3.75,4.12,3.68,0.13,Fc2cc(ccc2c1ccccc1)C(C(=O)O)C
+Fluvoxamine,TRUE,56.84,56.84,4,1,318.33464,22,1.15,3.32,9.39,3.11,2.738,0.53,FC(F)(F)c1ccc(\C(=N\OCCN)CCCCOC)cc1
+Frovatriptan,TRUE,70.91,70.91,2,3,243.30428,18,-2,0.72,10.38,0.85,1.414,0.36,O=C(N)c3ccc1c(c2c(n1)CC[C@@H](NC)C2)c3
+Gabapentin,TRUE,63.31,63.31,3,2,171.23678,12,-1.31,4.72,-0.66,10.27,1.19,0.993,O=C(O)CC1(CN)CCCCC1
+Galantamine,TRUE,41.93,41.93,4,1,287.35353,21,1.12,1.02,7.92,1.75,1.442,0.53,O(c2c1O[C@H]4C[C@@H](O)/C=C\[C@@]43c1c(cc2)CN(C)CC3)C
+Gemfibrozil,TRUE,46.53,46.53,3,1,250.33337,18,1.77,4.75,3.94,4.39,4.172,0.53,O=C(O)C(C)(C)CCCOc1cc(ccc1C)C
+Granisetron,TRUE,50.16,50.16,3,1,312.40936,23,-1.42,1.72,10.5,1.47,2.401,0.56,CN4[C@@H]1CCC[C@H]4C[C@H](C1)NC(=O)c3nn(C)c2ccccc23
+Guanabenz,TRUE,76.75,76.75,4,2,231.08192,14,2.05,1.35,7.66,2.49,2.192,0,Clc1cccc(Cl)c1\C=N\N=C(/N)N
+Guanfacine,TRUE,81.47,81.47,4,2,246.09326,15,1.6,1.25,5.29,1.61,2.03,0.11,Clc1cccc(Cl)c1CC(=O)\N=C(/N)N
+Halazepam,TRUE,32.67,32.67,2,0,352.73818,24,4.22,3.75,2.61,4.22,4.178,0.18,FC(F)(CN1C(CN=C(C2=CC=CC=C2)C3=C1C=CC(Cl)=C3)=O)F
+Halofantrine,TRUE,23.47,23.47,2,1,500.4237,33,6.74,9.31,9.44,8.72,8.2,0.46,FC(F)(F)c3ccc2c(cc1c(Cl)cc(Cl)cc1c2c3)C(O)CCN(CCCC)CCCC
+Haloperidol,TRUE,40.54,40.54,3,1,375.86422,26,2.19,3.85,8.49,3.01,3.887,0.38,c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)Cl)O)F
+Hydroxyzine,TRUE,35.94,35.94,4,1,374.90427,26,1.95,4,7.79,2.03,3.467,0.43,Clc1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCOCCO
+Ibuprofen,TRUE,37.29,37.29,2,1,206.28082,15,0.8,4.41,3.68,3.72,3.607,0.46,CC(C)Cc1ccc(cc1)C(C)C(=O)O
+Iloperidone,TRUE,64.8,64.8,5,0,426.48058,31,2.74,3.92,8.68,3.81,4.016,0.42,O=C(c4ccc(OCCCN3CCC(c2noc1cc(F)ccc12)CC3)c(OC)c4)C
+Indomethacin,TRUE,68.53,68.53,4,1,357.78763,25,-0.16,4.26,4.18,3.1,4.235,0.16,Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O
+Isocarboxazid,TRUE,67.16,67.16,3,2,231.25052,17,1.03,0.99,3.32,1.03,1.546,0.17,O=C(NNCc1ccccc1)c2noc(c2)C
+Isotretinoin,TRUE,37.29,37.29,2,1,300.43512,22,4.14,4.67,6.74,6.83,5.551,0.45,O=C(O)\C=C(/C=C/C=C(/C=C/C1=C(/CCCC1(C)C)C)C)C
+Isradipine,TRUE,103.55,103.55,7,1,371.38714,27,3.59,3.92,2.56,3.59,2.168,0.37,O=C(OC)\C3=C(\N\C(=C(\C(=O)OC(C)C)C3c1cccc2nonc12)C)C
+Ketoprofen,TRUE,54.37,54.37,3,1,254.28056,19,-0.25,4.23,2.76,2.81,3.361,0.12,CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
+Lacosamide,TRUE,67.43,67.43,3,2,250.29361,18,0.9,0.39,0.9,2.10E-02,0.38,1,O=C(N[C@@H](C(=O)NCc1ccccc1)COC)C
+Lamotrigine,TRUE,90.71,90.71,5,2,256.09137,16,-0.19,2.53,5.39,-0.19,2.426,0,NC1=NC(N)=NN=C1C2=CC=CC(Cl)=C2Cl
+Lenalidomide,TRUE,92.5,92.5,4,2,259.26061,19,-1.39,-0.41,2.77,-1.39,-0.32,0.31,O=C1NC(=O)CCC1N3C(=O)c2cccc(c2C3)N
+Letrozole,TRUE,78.29,78.29,4,0,285.30274,22,1.92,1.43,1.92,2.749,0.06,3,N#Cc1ccc(cc1)C(c2ccc(C#N)cc2)n3ncnc3
+Levamisole,TRUE,15.6,40.9,3,0,204.29137,14,-0.06,1.84,10,1.84,2.29,0.36,N\2=C1/SCCN1C[C@@H]/2c3ccccc3
+Levetiracetam,TRUE,63.4,63.4,2,1,170.20896,12,-0.67,-0.34,-0.67,-0.304,0.75,0,O=C1N([C@H](C(=O)N)CC)CCC1
+Levodopa,TRUE,103.78,103.78,5,4,197.18793,14,-2.74,2.24,-2.82,8.85,-0.23,0.39,O=C(O)[C@@H](N)Cc1cc(O)c(O)cc1
+Levomepromazine,TRUE,15.71,41.01,4,0,328.47166,23,3.04,4.83,9.32,4.94,4.507,0.37,O(c2cc1N(c3c(Sc1cc2)cccc3)C[C@H](C)CN(C)C)C
+Levomethadyl,TRUE,29.54,29.54,3,0,353.49773,26,3.48,4.59,9.4,5.45,4.738,0.43,[C@H](C(C1=CC=CC=C1)(C2=CC=CC=C2)C[C@@H](N(C)C)C)(OC(C)=O)CC
+Levomilnacipran,TRUE,46.33,46.33,2,1,246.34798,18,-1.52,1.91,10.36,1.23,1.288,0.53,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C2=CC=CC=C2
+Levopropoxyphene,TRUE,29.54,29.54,3,0,339.47116,25,3.66,5.21,9.19,5.44,4.71,0.41,CCC(=O)OC(Cc1ccccc1)(c2ccccc2)C(C)CN(C)C
+Lidocaine,TRUE,32.34,32.34,2,1,234.33728,17,1.84,1.95,8.53,2.36,2.626,0.5,O=C(Nc1c(cccc1C)C)CN(CC)CC
+Lofexidine,TRUE,33.61,33.61,3,1,259.13178,16,1.73,3.46,9.8,3.59,2.765,0.36,Clc2c(OC(C/1=N/CCN\1)C)c(Cl)ccc2
+Lomustine,TRUE,61.77,61.77,3,1,233.69524,15,2.76,2.75,2.76,3.469,0.89,0,O=C(NC1CCCCC1)N(N=O)CCCl
+Loratadine,TRUE,42.43,42.43,3,0,382.88321,27,5.94,5.05,4.22,5.94,5,0.36,O=C(OCC)N4CC/C(=C2/c1ccc(Cl)cc1CCc3cccnc23)CC4
+Lorazepam,TRUE,61.69,61.69,3,2,321.15809,21,2.47,2.37,2.47,3.509,0.07,2,ClC1=CC=CC=C1C2=NC(C(NC3=C2C=C(C=C3)Cl)=O)O
+Lorcainide,TRUE,23.55,23.55,2,0,370.91558,26,3.18,4.48,9.31,4.9,4.356,0.41,Clc3ccc(N(C(=O)Cc1ccccc1)C2CCN(C(C)C)CC2)cc3
+Lorcaserin,TRUE,12.03,12.03,1,1,195.68856,13,0.41,3.24,9.99,2.89,2.747,0.45,Clc1cc2c(cc1)CCNC[C@@H]2C
+Losartan,TRUE,92.51,92.51,5,2,422.91062,30,1.58,4.5,3.85,4.41,3.56,4.59,Clc1nc(n(c1CO)Cc4ccc(c2ccccc2c3nnnn3)cc4)CCCC
+Lovastatin,TRUE,72.83,72.83,5,1,404.53963,29,4.07,4.08,4.07,4.218,0.75,0,O=C(O[C@@H]1[C@H]3C(=C/[C@H](C)C1)\C=C/[C@@H]([C@@H]3CC[C@H]2OC(=O)C[C@H](O)C2)C)[C@@H](C)CC
+Lurasidone,TRUE,56.75,84.99,5,0,492.67603,35,3.66,6.12,8.41,4.52,5.375,0.68,C1CC[C@H]([C@@H](C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)[C@H]6[C@@H]7CC[C@@H](C7)[C@H]6C5=O
+Maprotiline,TRUE,12.03,12.03,1,1,277.40331,21,1.66,4.52,10.62,4.51,4.116,0.4,CNCCC[C@@]12C3=CC=CC=C3[C@@H](C4=CC=CC=C14)CC2
+Maraviroc,TRUE,63.05,63.05,4,1,513.66554,37,1.07,3.26,10.24,3.6,3.921,0.69,Cc5nnc(n5[C@@H]1C[C@H]4CC[C@@H](C1)N4CC[C@H](NC(=O)C2CCC(F)(F)CC2)c3ccccc3)C(C)C
+Mazindol,TRUE,35.83,35.83,3,1,284.74022,20,-0.72,3.38,13.1,1.28,2.963,0.19,ClC1=CC=C(C2(C3=CC=CC=C3C4=NCCN42)O)C=C1
+Mecamylamine,TRUE,12.03,12.03,1,1,167.29113,12,0.01,2.83,11.35,3.06,2.183,1,N([C@@]2([C@@H]1CC[C@@H](C1)C2(C)C)C)C
+Mefloquine,TRUE,45.15,45.15,3,2,378.31215,26,1.14,3.67,9.24,2.87,4.302,0.47,FC(F)(F)c2cccc1c(cc(nc12)C(F)(F)F)[C@H](O)[C@@H]3NCCCC3
+Memantine,TRUE,26.02,26.02,1,1,179.30184,13,0.26,3.03,10.79,3.18,1.907,1,NC12CC3(CC(C1)(CC(C2)C3)C)C
+Meperidine,TRUE,29.54,29.54,3,0,247.33274,18,1.78,2.23,8.44,2.35,2.445,0.53,O=C(C1(CCN(CC1)C)C2=CC=CC=C2)OCC
+Mesoridazine,TRUE,23.55,68.06,4,0,386.57393,26,1.58,4.44,9.63,3.98,4.451,0.43,O=S(c2cc1N(c3c(Sc1cc2)cccc3)CCC4N(C)CCCC4)C
+Metergoline,TRUE,46.5,46.5,3,1,403.51666,30,4.04,4.69,9.54,4.72,4.249,0.4,O=C(OCc1ccccc1)NC[C@@H]3C[C@@H]4c5cccc2c5c(cn2C)C[C@H]4N(C3)C
+Metformin,TRUE,88.99,88.99,2,4,129.16364,9,-4.3,-1.63,13.1,-2.31,-0.547,0.5,CN(C)C(=N)NC(=N)N
+Methamphetamine,TRUE,12.03,12.03,1,1,149.2328,11,-0.79,1.89,10.38,1.94,2.066,0.4,N(C(Cc1ccccc1)C)C
+Metharbital,TRUE,66.48,66.48,3,1,198.21906,14,1.13,1.14,1.18,1.669,0.67,0,O=C1N(C(=O)NC(=O)C1(CC)CC)C
+Methdilazine,TRUE,6.48,31.78,3,0,296.4298,21,2.42,4.51,10.09,4.91,4.112,0.33,S2c1ccccc1N(c3c2cccc3)CC4CCN(C)C4
+Methixene,TRUE,3.24,28.54,2,0,309.46831,22,3.43,5.84,9.81,5.46,5.073,0.4,C1=CC=CC3=C1C(C2=C(C=CC=C2)S3)CC4CN(CCC4)C
+Methocarbamol,TRUE,91.01,91.01,5,2,241.2405,17,0.55,0.15,0.55,0.916,0.36,1,O=C(OCC(O)COc1ccccc1OC)N
+Methylergonovine,TRUE,68.36,68.36,3,3,339.43139,25,1.39,1.76,7.69,1.68,2.063,0.45,CC[C@@H](CO)NC(=O)[C@@H]2/C=C1/c3cccc4N\C=C(\C[C@H]1N(C)C2)c34
+Methyprylon,TRUE,46.17,46.17,2,1,183.24748,13,0.23,1.78,0.23,1.473,0.8,0,C(C1(C(C(CNC1=O)C)=O)CC)C
+Metoclopramide,TRUE,67.58,67.58,4,2,299.79638,20,0.35,2.23,9.65,2.22,1.775,0.5,Clc1cc(c(OC)cc1N)C(=O)NCCN(CC)CC
+Metoprolol,TRUE,50.72,50.72,4,2,267.3639,19,-0.31,1.49,9.45,1.79,1.757,0.6,O(c1ccc(cc1)CCOC)CC(O)CNC(C)C
+Metyrapone,TRUE,42.85,42.85,3,0,226.27376,17,1.19,1.46,4.61,1.19,1.847,0.21,O=C(c1cccnc1)C(c2cccnc2)(C)C
+Mexiletine,TRUE,35.25,35.25,2,1,179.25878,13,0.96,2.57,8.58,2.16,2.334,0.45,O(c1c(cccc1C)C)CC(N)C
+Mifepristone,TRUE,40.54,40.54,3,1,429.59369,32,4.94,4.65,5.49,4.95,5.655,0.55,O=C5\C=C4/C(=C3/[C@@H](c1ccc(N(C)C)cc1)C[C@]2([C@@H](CC[C@]2(C#CC)O)[C@@H]3CC4)C)CC5
+Minaprine,TRUE,50.28,50.28,5,1,298.38278,22,1.71,3.19,7.09,1.83,2.819,0.41,CC1=CC(=NN=C1NCCN2CCOCC2)C3=CC=CC=C3
+Mirtazapine,TRUE,19.37,19.37,3,0,265.35286,20,2.15,3.32,8.1,2.75,3.094,0.35,n1cccc3c1N4C(c2ccccc2C3)CN(C)CC4
+Moclobemide,TRUE,41.57,41.57,3,1,268.73928,18,0.77,2.17,6.89,0.84,1.528,0.46,Clc1ccc(cc1)C(=O)NCCN2CCOCC2
+Molindone,TRUE,45.33,45.33,3,1,276.37396,20,1.89,2.57,6.89,1.96,2.14,0.69,O=C2c1c(c(nc1CCC2CN3CCOCC3)C)CC
+Nabilone,TRUE,46.53,46.53,3,1,372.54083,27,7.05,6.72,7.05,6.055,0.71,1,O=C3CC[C@@H]1[C@H](c2c(OC1(C)C)cc(cc2O)C(C)(C)CCCCCC)C3
+Nalmefene,TRUE,52.93,52.93,4,2,339.4281,25,2.09,2.64,7.68,2.65,2.82,0.62,OC(C1=C2[C@@]34[C@H]5O1)=CC=C2C[C@@H](N(CC4)CC6CC6)[C@]3(O)CCC5=C
+Naloxegol,TRUE,126.77,126.77,12,2,651.78472,46,-1.14,0.44,6.51,-1.07,0.952,0.76,COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@]2([C@H]3Cc4ccc(c5c4[C@]2([C@H]1O5)CCN3CC=C)O)O
+Naratriptan,TRUE,65.2,73.58,3,2,335.46429,23,-0.65,1.7,9.63,1.35,2.054,0.53,O=S(=O)(NC)CCc3ccc1c(c(cn1)C2CCN(C)CC2)c3
+Nebivolol,TRUE,70.95,70.95,5,3,405.435,29,2.34,3.5,8.65,3.67,3.557,0.45,Fc4cc1c(OC(CC1)C(O)CNCC(O)C3Oc2ccc(F)cc2CC3)cc4
+Nefazodone,TRUE,51.62,51.62,5,0,470.00687,33,3.29,6.23,8.25,3.5,4.415,0.44,Clc4cccc(N3CCN(CCCN1/N=C(\N(C1=O)CCOc2ccccc2)CC)CC3)c4
+Nemonapride,TRUE,53.6,53.6,4,2,387.90304,27,2.02,4.2,8.36,3.08,3.504,0.38,CC1C(CCN1CC2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3OC)NC)Cl
+Nicardipine,TRUE,113.69,113.69,8,1,479.52495,35,4.88,5.23,7.3,5.13,3.488,0.31,O=C(OCCN(Cc1ccccc1)C)\C2=C(\N/C(=C(/C(=O)OC)C2c3cccc([N+]([O-])=O)c3)C)C
+Nicergoline,TRUE,56.59,56.59,5,0,484.38553,31,4.3,4.07,7.78,4.34,3.461,0.42,Brc1cc(cnc1)C(=O)OC[C@@H]3C[C@]4(OC)c5cccc2c5c(cn2C)C[C@H]4N(C3)C
+Nicotine,TRUE,16.13,16.13,2,0,162.23155,12,-0.47,0.88,8,0.72,1.242,0.5,CN(CCC1)[C@@H]1C2=CC=CN=C2
+Nifedipine,TRUE,110.44,110.44,7,1,346.33462,25,2.97,3.12,2.69,2.97,1.766,0.29,O=C(OC)\C1=C(\N/C(=C(/C(=O)OC)C1c2ccccc2[N+]([O-])=O)C)C
+Nortriptyline,TRUE,12.03,12.03,1,1,263.37674,20,3.17,4.32,10,5.65,4.236,0.26,c3cc2c(/C(c1c(cccc1)CC2)=C/CCNC)cc3
+Noscapine,TRUE,75.69,75.69,8,0,413.42051,30,2.79,2.27,6.32,2.83,3.012,0.41,O=C2O[C@@H](c1ccc(OC)c(OC)c12)[C@@H]5N(C)CCc4c5c(OC)c3OCOc3c4
+Ondansetron,TRUE,39.82,39.82,2,0,293.36296,22,1.72,2.72,7.5,2.07,2.634,0.33,O=C3c2c1ccccc1n(c2CCC3Cn4ccnc4C)C
+Ospemifene,TRUE,29.46,29.46,2,1,378.89121,27,6.98,5.56,6.98,5.62,0.17,3,ClCC/C(C1=CC=CC=C1)=C(C2=CC=CC=C2)/C3=CC=C(C=C3)OCCO
+Oxprenolol,TRUE,50.72,50.72,4,2,265.34802,19,0.18,2.09,9.45,2.29,2.232,0.47,O(c1ccccc1OC\C=C)CC(O)CNC(C)C
+Oxybate,TRUE,57.53,57.53,3,2,104.10452,7,-3.41,4.67,-0.58,-0.7,-0.308,0.75,O=C(O)CCCO
+Oxybutynin,TRUE,49.77,49.77,4,1,357.48643,26,4.29,4.87,8.24,5.19,4.646,0.59,O=C(OCC#CCN(CC)CC)C(O)(c1ccccc1)C2CCCCC2
+Oxyphencyclimine,TRUE,62.13,62.13,5,1,344.44792,25,2.7,4.45,10.91,4.69,2.626,0.6,C3=C(C(C1CCCCC1)(C(OCC2=NCCCN2C)=O)O)C=CC=C3
+Palonosetron,TRUE,23.55,23.55,2,0,296.40665,22,0.81,2.18,9.77,2.61,2.745,0.63,O=C5N([C@H]2C1CCN(CC1)C2)C[C@@H]4c3c5cccc3CCC4
+Panobinostat,TRUE,77.15,77.15,3,4,349.42622,26,1.63,2.64,9.29,3.62,3.027,0.19,O=C(NO)\C=C\c1ccc(cc1)CNCCc3c2ccccc2nc3C
+Paramethadione,TRUE,46.61,46.61,3,0,157.16713,11,0.84,0.41,0.84,1.537,0.71,0,O=C1N(C(=O)OC1(C)CC)C
+Paroxetine,TRUE,39.72,39.72,4,1,329.3654,24,1.67,4.24,9.68,3.89,3.229,0.37,c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)F
+Pazopanib,TRUE,119.03,127.41,7,2,437.51801,31,1.96,3.65,6.39,1.98,3.741,0.19,O=S(=O)(N)c1c(ccc(c1)Nc2nccc(n2)N(c4ccc3c(nn(c3C)C)c4)C)C
+Penbutolol,TRUE,41.48,41.48,3,2,291.42835,21,2,3.64,9.77,4.17,3.572,0.67,O[C@@H](CNC(C)(C)C)COc1ccccc1C2CCCC2
+Pentazocine,TRUE,23.47,23.47,2,1,285.42378,21,3,4.67,8.94,4.54,4.373,0.58,Oc1ccc3c(c1)[C@]2([C@H]([C@H](N(CC2)C\C=C(/C)C)C3)C)C
+Pentoxifylline,TRUE,75.51,75.51,4,0,278.30702,20,0.32,0.12,0.32,1.032,0.54,1,O=C2N(c1ncn(c1C(=O)N2CCCCC(=O)C)C)C
+Perampanel,TRUE,56.99,56.99,3,0,349.3847,27,3.7,4.17,4.73,3.7,3.572,0,N#Cc2ccccc2-c1cc(-c4ncccc4)cn(c1=O)-c3ccccc3
+Pergolide,TRUE,19.03,44.33,2,1,314.48813,22,3.09,4.4,9.66,4.49,4.11,0.58,S(C)C[C@@H]2C[C@@H]3c4cccc1c4c(cn1)C[C@H]3N(C2)CCC
+Perindopril,TRUE,95.94,95.94,6,2,368.46777,26,-0.19,3.15,1.21,5.67,3.36,2.437,O=C(OCC)[C@@H](N[C@H](C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@H]12)C)CCC
+Phenacemide,TRUE,72.19,72.19,2,2,178.1879,13,0.87,0.87,0.87,0.841,0.11,1,O=C(NC(=O)N)Cc1ccccc1
+Phenelzine,TRUE,38.04,38.04,2,2,136.19428,10,0.33,1.03,8.01,1.14,1.307,0.25,N(N)CCc1ccccc1
+Phenmetrazine,TRUE,21.26,21.26,2,1,177.2429,13,0.33,1.67,8.58,1.53,1.461,0.45,CC1C(C2=CC=CC=C2)OCCN1
+Phenobarbital,TRUE,75.27,75.27,3,2,232.23528,17,1.45,7.31,1.36,1.67,1.709,0.25,O=C1NC(=O)NC(=O)C1(c2ccccc2)CC
+Phenoxybenzamine,TRUE,12.47,12.47,2,0,303.82638,21,4.72,4.92,6.58,4.78,4.578,0.33,ClCCN(C(COc1ccccc1)C)Cc2ccccc2
+Phenylpropanolamine,TRUE,46.25,46.25,2,2,151.20562,11,-1.07,0.58,8.47,0.81,0.802,0.33,O[C@H](c1ccccc1)[C@@H](N)C
+Phenytoin,TRUE,58.2,58.2,2,2,252.26798,19,2.49,2.08,2.52,2.299,0.07,2,O=C2NC(=O)NC2(c1ccccc1)c3ccccc3
+Pimozide,TRUE,35.58,35.58,2,1,461.54616,34,4.99,6.4,9.67,6.38,5.521,0.32,Fc1ccc(cc1)C(c2ccc(F)cc2)CCCN5CCC(N4c3ccccc3NC4=O)CC5
+Pioglitazone,TRUE,68.29,93.59,5,1,356.4387,25,1.89,6.35,3.53,5.53,2.94,4.102,O=C1NC(=O)SC1Cc3ccc(OCCc2ncc(cc2)CC)cc3
+Pirfenidone,TRUE,20.31,20.31,1,0,185.22184,14,1.82,2.4,1.82,1.905,0.08,1,CC1=CN(C(=O)C=C1)C2=CC=CC=C2
+Pramipexole,TRUE,50.94,79.17,3,2,211.32708,14,-0.54,1.17,9.47,1.42,1.713,0.7,[C@H]2(CCC1=C(SC(=N1)N)C2)NCCC
+Prasugrel,TRUE,46.61,74.84,4,0,373.4411,26,3.17,3.43,4.07,3.17,3.988,0.4,CC(=O)Oc1cc2c(s1)CCN(C2)C(c3ccccc3F)C(=O)C4CC4
+Praziquantel,TRUE,40.62,40.62,2,0,312.40605,23,2.44,3.36,2.44,2.477,0.58,1,O=C4N2C(c1c(cccc1)CC2)CN(C(=O)C3CCCCC3)C4
+Procainamide,TRUE,58.36,58.36,3,2,235.32534,17,-0.79,1.42,9.86,1.1,1.127,0.46,O=C(c1ccc(N)cc1)NCCN(CC)CC
+Procarbazine,TRUE,53.16,53.16,3,3,221.29875,16,0.08,-0.08,7.85,0.77,1.515,0.42,O=C(c1ccc(cc1)CNNC)NC(C)C
+Prochlorperazine,TRUE,9.72,35.02,4,0,373.94265,25,4,4.38,8.64,4.61,4.697,0.4,Clc2cc1N(c3c(Sc1cc2)cccc3)CCCN4CCN(C)CC4
+Propofol,TRUE,20.23,20.23,1,1,178.27072,13,4.16,3.93,4.16,3.976,0.5,1,OC1=C(C(C)C)C=CC=C1C(C)C
+Propranolol,TRUE,41.48,41.48,3,2,259.34344,19,0.98,2.75,9.43,3.1,2.54,0.38,CC(NCC(O)COC1=C(C=CC=C2)C2=CC=C1)C
+Pseudoephedrine,TRUE,32.26,32.26,2,2,165.2322,12,-0.96,0.89,9.38,1.05,1.234,0.4,O[C@@H](c1ccccc1)[C@@H](NC)C
+Pyrazinamide,TRUE,68.87,68.87,3,1,123.1127,9,-0.37,-0.68,-0.37,-1.041,0,1,O=C(N)c1nccnc1
+Pyrilamine,TRUE,28.6,28.6,4,0,285.38402,21,0.84,3.23,9.02,2.75,3.086,0.35,O(c1ccc(cc1)CN(c2ncccc2)CCN(C)C)C
+Pyrimethamine,TRUE,77.81,77.81,4,2,248.71142,17,2.55,3,6.78,2.75,2.75,0.17,Clc2ccc(c1c(nc(nc1CC)N)N)cc2
+Quetiapine,TRUE,48.3,73.6,6,1,383.50709,27,1.48,2.99,6.76,1.56,2.656,0.38,N\1=C(\c3c(Sc2c/1cccc2)cccc3)N4CCN(CCOCCO)CC4
+Ramelteon,TRUE,38.33,38.33,2,1,259.34344,19,2.57,2.48,2.57,2.826,0.56,1,CCC(NCC[C@@H]1CCC2=CC=C3OCCC3=C12)=O
+Rasagiline,TRUE,12.03,12.03,1,1,171.23832,13,2.14,2.52,7.49,2.27,3.119,0.33,C#CCN[C@H]2c1ccccc1CC2
+Reboxetine,TRUE,39.72,39.72,4,1,313.39082,23,1.8,3.26,8.37,2.82,3.077,0.37,CCOC1=C(C=CC=C1)O[C@@H]([C@@H]2OCCNC2)C3=CC=CC=C3
+Remifentanil,TRUE,76.15,76.15,6,0,376.44671,27,2,1.96,6.56,2.05,1.666,0.55,O=C(OC)C2(N(c1ccccc1)C(=O)CC)CCN(CCC(=O)OC)CC2
+Riluzole,TRUE,48.14,76.38,3,1,234.1983,15,2.84,3.23,3.41,2.84,4.159,0.12,FC(F)(F)Oc1ccc2nc(sc2c1)N
+Rimantadine,TRUE,26.02,26.02,1,1,179.30184,13,0.19,3.96,10.76,3.1,2.204,1,NC(C)C13CC2CC(CC(C1)C2)C3
+Rimonabant,TRUE,50.16,50.16,3,1,463.78734,30,6.01,6.47,3.22,6.01,7.001,0.27,O=C(NN1CCCCC1)c4nn(c2ccc(Cl)cc2Cl)c(c3ccc(Cl)cc3)c4C
+Risperidone,TRUE,61.94,61.94,4,0,410.48448,30,2.09,2.71,8.21,2.88,3.317,0.52,Cc1c(c(=O)n2c(n1)CCCC2)CCN3CCC(CC3)c4c5ccc(cc5on4)F
+Rivastigmine,TRUE,32.78,32.78,3,0,250.33668,18,0.93,2.1,8.62,2.14,2.599,0.5,O=C(Oc1cc(ccc1)[C@@H](N(C)C)C)N(CC)C
+Rizatriptan,TRUE,49.74,49.74,3,1,269.34486,20,-0.97,1.18,9.49,0.96,2.067,0.33,n1cn(nc1)Cc2cc3c(cc2)ncc3CCN(C)C
+Rofecoxib,TRUE,60.44,68.81,4,0,314.35566,22,1.34,1.8,1.34,2.871,0.12,2,O=C2OCC(=C2\c1ccccc1)\c3ccc(cc3)S(=O)(=O)C
+Ropinirole,TRUE,32.34,32.34,2,1,260.37456,19,1.2,2.8,9.45,3.19,2.959,0.56,O=C2Nc1cccc(c1C2)CCN(CCC)CCC
+Ropivacaine,TRUE,32.34,32.34,2,1,274.40114,20,2.72,3.16,8.36,3.1,3.854,0.59,O=C(Nc1c(cccc1C)C)[C@H]2N(CCC)CCCC2
+Rufinamide,TRUE,73.8,73.8,3,1,238.19352,17,0.05,0.51,0.05,1.437,0.1,2,O=C(c1nnn(c1)Cc2c(F)cccc2F)N
+Saxagliptin,TRUE,90.35,90.35,4,2,315.40999,23,-1.04,-0.02,8.3,-0.14,0.275,0.89,O=C(N1[C@H](C#N)C[C@@H]2C[C@H]12)[C@@H](N)C35CC4CC(C3)CC(O)(C4)C5
+Selegiline,TRUE,3.24,3.24,1,0,187.28078,14,2.58,3.02,7.53,2.95,3.794,0.38,C#CCN([C@@H](Cc1ccccc1)C)C
+Sertindole,TRUE,40.51,40.51,2,1,440.94084,31,4.08,5.27,9.1,5.26,4.68,0.38,Fc1ccc(cc1)n3c2ccc(Cl)cc2c(c3)C5CCN(CCN4C(=O)NCC4)CC5
+Sertraline,TRUE,12.03,12.03,1,1,306.22958,20,2.77,5.35,9.47,4.81,4.996,0.29,ClC1=CC=C([C@H]2C3=C([C@H](CC2)NC)C=CC=C3)C=C1Cl
+Sulindac,TRUE,54.37,73.58,3,1,356.41058,25,0.55,4.26,3.16,3.59,3.639,0.15,O=S(c1ccc(cc1)\C=C3/c2ccc(F)cc2\C(=C3C)CC(=O)O)C
+Suvorexant,TRUE,80.29,80.29,5,0,450.92071,32,3.62,5.4,4.12,3.62,4.108,0.3,C[C@@H]1CCN(CCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C4=NC5=C(O4)C=CC(=C5)Cl
+Tacrine,TRUE,38.9,38.9,2,1,198.26366,15,1.26,3.27,9.64,3.32,2.789,0.31,n1c3c(c(c2c1cccc2)N)CCCC3
+Tadalafil,TRUE,74.87,74.87,4,1,389.40396,29,1.43,2.58,1.43,2.183,0.27,3,O=C1N(CC(N2[C@@H]1CC3=C([C@H]2C4=CC5=C(OCO5)C=C4)NC6=C3C=CC=C6)=O)C
+Talipexole,TRUE,42.15,70.38,3,1,209.3112,14,1.02,1.14,7.22,1.2,1.644,0.5,n1c2c(sc1N)CCN(CC2)C\C=C
+Tamoxifen,TRUE,12.47,12.47,2,0,371.51455,28,6.58,6.82,8.69,7.88,6.319,0.23,O(c1ccc(cc1)/C(c2ccccc2)=C(\c3ccccc3)CC)CCN(C)C
+Tapentadol,TRUE,23.47,23.47,2,1,221.33852,16,1.21,3.15,9.45,3.22,3.466,0.57,Oc1cc(ccc1)[C@@H]([C@@H](C)CN(C)C)CC
+Tasimelteon,TRUE,38.33,38.33,2,1,245.31686,18,1.75,1.89,1.75,2.203,0.53,1,CCC(=O)NC[C@@H]1C[C@H]1C2=C3CCOC3=CC=C2
+Telmisartan,TRUE,72.94,72.94,4,1,514.61689,39,4.74,3.83,7.29,5.87,7.73,7.799,O=C(O)c1ccccc1c2ccc(cc2)Cn3c4cc(cc(c4nc3CCC)C)c5nc6ccccc6n5C
+Temozolomide,TRUE,105.94,105.94,5,1,194.15083,14,-1.31,-0.81,-1.31,5.20E-02,0.17,1,O=C(c1ncn2C(=O)N(\N=N/c12)C)N
+Terbinafine,TRUE,3.24,3.24,1,0,291.42989,22,6.49,5.96,6.92,6.61,5.335,0.33,C(#C\C=C\CN(C)Cc2cccc1ccccc12)C(C)(C)C
+Terguride,TRUE,51.37,51.37,2,2,340.46252,25,2.65,2.78,9.78,3.31,2.65,0.55,CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C
+Teriflunomide,TRUE,73.12,73.12,3,2,270.20726,19,0.08,5.2,2.13,2.51,2.091,0.17,O=C(Nc1ccc(cc1)C(F)(F)F)C(/C#N)=C(/C)O
+Tetrabenazine,TRUE,38.77,38.77,4,0,317.42257,23,3.43,3.46,6.46,3.48,3.365,0.63,O=C3C(CC(C)C)CN2C(c1c(cc(OC)c(OC)c1)CC2)C3
+Thiopental,TRUE,61.69,93.78,4,2,242.33782,16,-0.92,1.85,10.72,2.38,3.12,0.73,O=C1NC(=S)/N=C(/O)C1(C(C)CCC)CC
+Thiothixene,TRUE,43.86,77.53,5,0,443.62525,30,3.42,3.23,8.17,3.94,3.533,0.39,O=S(=O)(N(C)C)c2cc1C(\c3c(Sc1cc2)cccc3)=C/CCN4CCN(C)CC4
+Tiagabine,TRUE,40.54,97.02,3,1,375.54799,25,3.18,3.86,2.77,9.48,5.68,4.832,O=C(O)[C@H]1CN(CCC1)CC/C=C(/c2sccc2C)c3sccc3C
+Tianeptine,TRUE,86.71,95.09,5,2,436.95219,29,0.02,4.75,1.52,7.47,2.56,3.927,Clc1cc2c(cc1)C(c3c(N(C)S2(=O)=O)cccc3)NCCCCCCC(=O)O
+Timolol,TRUE,79.74,107.98,7,2,316.41966,21,-1.2,1.72,9.57,0.68,1.127,0.85,O[C@H](COc1nsnc1N2CCOCC2)CNC(C)(C)C
+Tizanidine,TRUE,62.2,90.44,5,2,253.71131,16,0.31,2.09,8.67,0.65,1.817,0.22,Clc1ccc3nsnc3c1NC/2=N/CCN\2
+Tocainide,TRUE,55.12,55.12,2,2,192.25754,14,0.32,0.26,8.1,0.76,1.445,0.36,O=C(Nc1c(cccc1C)C)C(N)C
+Tolcapone,TRUE,103.35,103.35,5,2,273.24084,20,1.8,4.78,3.25,4.07,3.13,0.07,[O-][N+](=O)c2cc(C(=O)c1ccc(cc1)C)cc(O)c2O
+Tolmetin,TRUE,59.3,59.3,3,1,257.28449,19,-1.52,4.22,2.21,1.55,3.267,0.2,O=C(c1ccc(n1C)CC(=O)O)c2ccc(cc2)C
+Topotecan,TRUE,103.2,103.2,7,2,421.44581,31,0.44,0.73,7.65,1.08,1.577,0.35,O=C\1N4\C(=C/C2=C/1COC(=O)[C@]2(O)CC)c3nc5c(cc3C4)c(c(O)cc5)CN(C)C
+Tramadol,TRUE,32.7,32.7,3,1,263.37519,19,0.49,3.1,9.61,2.51,2.7,0.62,CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O
+Tranylcypromine,TRUE,26.02,26.02,1,1,133.19034,10,0.36,1.48,8.78,1.25,1.193,0.33,c1cccc(c1)[C@@H]2C[C@H]2N
+Trazodone,TRUE,42.39,42.39,4,0,371.86388,26,1.49,4.35,8.11,1.66,2.418,0.37,Clc4cccc(N3CCN(CCCN1/N=C2/C=C\C=C/N2C1=O)CC3)c4
+Trimipramine,TRUE,6.48,6.48,2,0,294.43383,22,3.21,5.44,9.38,5.15,4.836,0.4,c1cc3c(cc1)CCc2c(cccc2)N3CC(C)CN(C)C
+Triprolidine,TRUE,16.13,16.13,2,0,278.39138,21,2.7,3.63,8.99,4.22,4.075,0.32,n3c(\C(=C\CN1CCCC1)c2ccc(cc2)C)cccc3
+Troglitazone,TRUE,84.86,110.16,6,2,441.53987,31,3.94,6.34,5.58,4.99,5.876,0.42,O=C1NC(=O)SC1Cc4ccc(OCC3(Oc2c(c(c(O)c(c2CC3)C)C)C)C)cc4
+Tropisetron,TRUE,45.33,45.33,3,1,284.35289,21,1.04,2.88,10,3.55,2.608,0.47,CN4[C@@H]1CC[C@H]4C[C@H](C1)OC(=O)c3cnc2ccccc23
+Valdecoxib,TRUE,86.19,94.57,3,1,314.35895,22,1.7,1.83,1.71,2.6,0.06,3,O=S(=O)(N)c3ccc(c2c(onc2c1ccccc1)C)cc3
+Valproic,TRUE,37.29,37.29,2,1,144.21143,10,0.16,4.82,2.76,2.72,2.749,0.88,O=C(O)C(CCC)CCC
+Varenicline,TRUE,37.81,37.81,3,1,211.26242,16,-1.33,0.9,9.6,0.74,1.038,0.38,n1c2cc3c(cc2ncc1)[C@@H]4CNC[C@H]3C4
+Vilazodone,TRUE,102.29,102.29,4,2,441.52487,33,4.58,8.57,3.98,4.536,0.31,4,N#Cc1ccc2c(c1)c(cn2)CCCCN5CCN(c4cc3c(oc(c3)C(=O)N)cc4)CC5
+Vinpocetine,TRUE,34.47,34.47,3,0,350.45403,26,4.54,4.83,7.8,5.14,4.294,0.5,O=C(OCC)C=4n1c3c(c2ccccc12)CCN5[C@H]3[C@](C=4)(CCC5)CC
+Voriconazole,TRUE,76.72,76.72,5,1,349.31046,25,0.93,0.52,2.72,0.93,2.072,0.25,Fc1cncnc1[C@@H]([C@@](O)(c2ccc(F)cc2F)Cn3ncnc3)C
+Vorinostat,TRUE,78.43,78.43,3,3,264.3202,19,0.86,0.99,0.86,1.838,0.43,1,O=C(Nc1ccccc1)CCCCCCC(=O)NO
+Vortioxetine,TRUE,15.27,40.57,3,1,298.44568,21,3.08,5.42,8.85,4.26,4.504,0.33,CC(C=C(C)C=C1)=C1SC2=C(N3CCNCC3)C=CC=C2
+Zaleplon,TRUE,74.28,74.28,4,0,305.33389,23,0.86,1.44,0.86,1.865,0.18,3,O=C(C)N(CC)C1=CC=CC(C2=CC=NC3=C(C=NN23)C#N)=C1
+Ziprasidone,TRUE,48.47,76.71,4,1,412.93564,28,3.19,4.71,8.41,4,4.214,0.33,O=C5Nc1c(cc(c(Cl)c1)CCN4CCN(c3nsc2ccccc23)CC4)C5
+Zolmitriptan,TRUE,57.36,57.36,3,2,287.35683,21,-0.29,1.29,9.52,1.64,2.457,0.44,O=C1OC[C@@H](N1)Cc2ccc3c(c2)c(cn3)CCN(C)C
+Zolpidem,TRUE,37.61,37.61,2,0,307.38953,23,3.01,3.03,6.25,3.07,3.628,0.26,O=C(CC1=C(C2=CC=C(C)C=C2)N=C3C=CC(C)=CN13)N(C)C
+Zonisamide,TRUE,86.19,94.57,3,1,212.22571,14,-0.1,-0.36,-0.1,0.411,0.12,2,O=S(=O)(N)Cc2noc1ccccc12