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tdc_caco2_wang.csv

@@ -0,0 +1,911 @@
+,Drug_ID,Drug,Y
+0,(-)-epicatechin,Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2,-6.2199998
+1,"(2E,4Z,8Z)-N-isobutyldodeca-2,4,10-triene-8 -ynamide",C/C=C\C#CCC/C=C\C=C\C(=O)NCC(C)C,-3.8599999
+2,codeine,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,-4.0900002
+3,creatinine,CN1CC(=O)NC1=N,-5.935409099999998
+4,danazol,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C,-4.8400002
+5,dexamethasone b D glucoside,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,-6.54
+6,dexamethasone b D glucuronide,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O,-6.119999900000002
+7,DMXAA-G,Cc1ccc2c(=O)c3cccc(CC(=O)OC4OC(C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)c3oc2c1C,-6.52
+8,d-praeruptorin,C/C=C(\C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C,-4.579999900000002
+9,echinacoside,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,-6.650000099999999
+10,EF5154,O=C(O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1,-6.119999900000002
+11,EF5170,CCCCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1,-5.79
+12,EF5232,CCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1,-5.29
+13,EF5242,CCCCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1,-4.7399998
+14,EF5248,CCCCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OCc4oc(=O)oc4C)CC3)CC2=O)cc1,-4.3499999
+15,EF5249,Cc1oc(=O)oc1COC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCCCC4)cc3)C(=O)C2)CC1,-4.3099999
+16,EF5251,CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(C)=O)CC3)CC2=O)cc1,-4.2800002
+17,EF5261,O=C(COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC/C=C4/OC(=O)c5ccccc54)CC3)CC2=O)cc1)OC1CCCCC1,-4.4000001
+18,EF5264,CC(=O)OC(C)OC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCOCC4)cc3)C(=O)C2)CC1,-4.5100002
+19,EF5265,CCOCC(COCC)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(C)=O)CC3)CC2=O)cc1,-4.1500001000000015
+20,EF5270,CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(OC(C)=O)C(C)(C)C)CC3)CC2=O)cc1,-4.02
+21,EF5278,CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(OC(=O)C(C)(C)C)C(C)(C)C)CC3)CC2=O)cc1,-4.0
+22,EF5283,CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(=O)C(C)(C)C)CC3)CC2=O)cc1,-4.139999899999999
+23,EF5292,CC(C)(C)C(=O)OCOC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCCCC4)cc3)C(=O)C2)CC1,-4.4400001
+24,elarofiban,O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1,-6.21
+25,5-chlorosalicylic acid,O=C(O)c1cc(Cl)ccc1O,-4.98
+26,epinephrine,CNC[C@H](O)c1ccc(O)c(O)c1,-6.125
+27,eriodictyol ,O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,-5.2800002
+28,erythromycin,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(=O)[C@H](C)[C@@H](O)[C@@]1(C)O,-5.7800002
+29,famotidine,NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1,-6.0700002
+30,fexofenadine,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,-6.5100002
+31,fexofenadine hydrochloride,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.Cl,-5.6999998
+32,fluparoxan,Fc1cccc2c1O[C@H]1CNC[C@@H]1O2,-4.099999899999999
+33,AACV,C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@@H](C)N,-5.6900001
+34,glycerol,OCC(O)CO,-4.829999900000002
+35,glycine-valine acyclovir,CC(=O)C(NC(=O)CN)c1ccc(O)cc1,-5.2800002
+36,guanabenz,NC(N)=N/N=C/c1c(Cl)cccc1Cl,-4.6799998
+37,hesperetin ,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,-4.7399998
+38,hexapeptide 01,C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O,-5.8200002
+39,hexapeptide 03,C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O,-5.8200002
+40,hexapeptide 05,C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC1=O,-5.8200002
+41,hexapeptide 06,C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC1=O,-5.8200002
+42,hexapeptide 07,C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O,-5.8200002
+43,hexapeptide 08,C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O,-5.8200002
+44,hexapeptide 09,C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O,-5.3000002
+45,aceclofenac,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,-4.4099998
+46,hexapeptide 12,C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O,-5.8200002
+47,hexapeptide 13,C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O,-5.8200002
+48,hexapeptide 14,C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C1=O,-5.8200002
+49,hexapeptide 18,C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC1=O,-5.3000002
+50,hexapeptide 20,C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O,-5.8200002
+51,acetaminophen,CC(=O)Nc1ccc(O)cc1,-4.4400001
+52,hexapeptide 22,C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O,-5.8200002
+53,hexapeptide 23,C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O,-5.8200002
+54,hexapeptide 24,C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C1=O,-5.8200002
+55,hexapeptide 25,C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC1=O,-5.8200002
+56,hexapeptide 26,C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O,-5.3000002
+57,hexapeptide 27,C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC1=O,-5.3000002
+58,hexapeptide 28,C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O,-5.0
+59,hexapeptide 29,C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O,-5.8200002
+60,hexapeptide 32,C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C1=O,-5.8200002
+61,hexapeptide 33,C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC1=O,-5.8200002
+62,hexapeptide 34,C[C@H]1C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C,-5.8200002
+63,hexapeptide 37,C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O,-5.8200002
+64,hexapeptide 38,C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C1=O,-5.8200002
+65,hexapeptide 41,C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O,-5.2600002
+66,hexapeptide 42,C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C1=O,-5.8200002
+67,hexapeptide 47,C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O,-5.3000002
+68,hexapeptide 48,C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O,-5.3000002
+69,hexapeptide 52,C[C@H]1C(=O)N(C)[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C,-4.6999998
+70,hexapeptide 53,C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O,-5.3000002
+71,hexapeptide 54,C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C1=O,-5.0
+72,hexapeptide 55,C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C1=O,-5.3000002
+73,hexapeptide 56,C[C@H]1C(=O)N(C)[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C,-5.0999999
+74,hexapeptide 57,C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O,-5.1500001
+75,hexapeptide 58,C[C@H]1C(=O)N(C)[C@H](C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C,-5.3000002
+76,hexapeptide 59,C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C1=O,-5.3000002
+77,hexapeptide 60,C[C@H]1C(=O)N[C@H](C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C,-5.3000002
+78,hydralazine,NNc1nncc2ccccc12,-5.170000099999998
+79,hydrocortisone,C[C@]12C[C@@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CO,-4.6599998
+80,IACV,C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@H](N)[C@H](C)CC,-5.6799998
+81,alminoprofen,C=C(C)CNc1ccc(C(C)C(=O)O)cc1,-4.3400002
+82,imipramine,CN(C)CCCN1c2ccccc2CCc2ccccc21,-4.8509998
+83,indomethacin,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,-4.6900001
+84,isoquercitrin ,O=c1c(OC2C(O)OC(CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,-6.170000099999998
+85,ketoconazole,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,-4.9299998
+86,lamotrigine,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,-4.3899999
+87,lansoprazole,Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,-4.1100001000000015
+88,Liquiritin apioside ,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,-7.119999900000002
+89,lisinopril,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,-7.389999900000001
+90,loracarbef,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1.O,-7.3400002
+91,amfenac sodium,Nc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1.O.[Na+],-4.52
+92,LY366659,CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3c(F)c(F)cc(F)c3F)cc21,-4.1999998
+93,LY366799,CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3ccccc3F)cc21,-4.54
+94,LY366853,C.CC(C)n1c(N)nc2ccc(/C(=C/C(N)=O)c3cccc(F)c3F)cc21,-5.3000002
+95,LY366856,CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3ccc(F)c(F)c3F)cc21,-4.329999900000002
+96,meloxicam,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,-4.71
+97,methylscopolamine,C[N+]1(C)[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1C1OC12.[Br-],-6.1599998
+98,metolazone,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,-5.21
+99,amoxicillin,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,-6.1524997
+100,nadalol,CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,-5.4109998
+101,naproxen,COc1ccc2cc([C@H](C)C(=O)O)ccc2c1,-4.6599998
+102,naproxen sodium,COc1ccc2cc(C(C)C(=O)[O-])ccc2c1.[Na+],-4.329999900000002
+103,naringenin,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,-4.6550002
+104,N-carbobenzoxy-tryptophan,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1,-5.8000002
+105,N-desmethylclozapine,Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2,-4.6799998
+106,neolignan smi02,C/C=C/c1cc(OC)c2c(c1)C(C)C(c1cc(OC)c(O)c(OC)c1)O2,-5.3400002
+107,neolignan smi05,C=CCc1cc(OC)c(OC(C)Cc2cc(OC)c(OC)c(OC)c2)c(OC)c1,-4.73
+108,ampicillin,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,-5.6999998
+109,neolignan smi08,C=CCc1cc(OC)c(OC(C)C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,-4.5500002
+110,neolignan smi09,C=CCc1cc(OC)c(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1,-4.5100002
+111,oxacillin,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12,-5.579999900000002
+112,oxprenolol ester,C=CCOc1ccccc1OC[C@@H](CNC(C)C)OC(=O)C1CC1,-4.545000099999998
+113,PNU200001,N=C(N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1,-6.6999998
+114,PNU200647,N/C(=N/O)c1ccc2[nH]c(-c3ccccn3)nc2c1,-4.6500001
+115,PNU200648,Cc1ccnc2nc(Cc3nc4cc(C(=N)N)ccc4[nH]3)[nH]c12,-7.0500002
+116,PNU200969,CCOC(=O)NC(=N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1,-6.1500001
+117,pravastatin,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,-5.8400002
+118,prazosin,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,-4.987
+119,prednisolone,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,-4.7199998
+120,preladenant,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1,-5.3499999
+121,propranolol ester,CC(C)NC[C@H](COc1cccc2ccccc12)OC(=O)C1CC1,-4.5100002
+122,puerarin ,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,-6.4000001
+123,quinidine,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,-4.6900001
+124,raffinose,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,-7.619999900000002
+125,artesunate,C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4,-5.4000001
+126,rapamycin,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](O)[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,-4.96
+127,SACV,C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@H](N)CO,-5.329999900000002
+128,scopolamine,CN1[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21,-4.928
+129,serotonin,NCCc1c[nH]c2ccc(O)cc12,-4.8600001
+130,sildenafil,CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH]c12,-4.5100002
+131,atropine,CN1[C@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2,-4.6999998
+132,sulfadiazine,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,-4.75
+133,sulfasalazine,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,-5.378171
+134,tenidap,NC(=O)N1C(=O)C(C(=O)c2cccs2)c2cc(Cl)ccc21,-4.5700002
+135,tenoxicam,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,-4.6100001
+136,theophylline,Cn1c(=O)c2[nH]cnc2n(C)c1=O,-4.3499999
+137,tiotidine,C/N=C(\NC#N)NCCSCc1csc(N=C(N)N)n1,-5.880000099999998
+138,tryptophan,NC(Cc1c[nH]c2ccccc12)C(=O)O,-5.3899999
+139,tryptophanamide,NC(=O)C(N)Cc1c[nH]c2ccccc12,-4.920000099999998
+140,ursolic acid,C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C,-5.5500002
+141,VACV,C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@H](N)C(C)C,-5.3499999
+142,verapamil,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,-4.579999900000002
+143,benzoic acid,O=C(O)c1ccccc1,-4.0050001
+144,vinblastine,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,-5.48
+145,VLA-4 antagonist 2,CCOC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cnn(C)c2)CSC1(C)C,-5.369999900000002
+146,VLA-4 antagonist 3,CC(C)OC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cnn(C)c2)CSC1(C)C,-5.170000099999998
+147,VLA-4 antagonist 4,CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@H]2N(S(=O)(=O)c3cnn(C)c3)CSC2(C)C)C(=O)OCC(C)(C)C)cc1,-5.3400002
+148,VLA-4 antagonist 5,CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@H]2N(S(=O)(=O)c3cnn(C)c3)CSC2(C)C)C(=O)OCOC(=O)C(C)(C)C)cc1,-5.5999999
+149,VLA-4 antagonist 6,COCCOCCOC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cnn(C)c2)CSC1(C)C,-5.6900001
+150,benzylpenicillin,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,-6.0250001
+151,zidovudine,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,-5.0599999
+152,CA-DADLE,CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OC1=O,-5.880000099999998
+153,CA-Leu-Enk,CC(C)C[C@H]1NC(=O)[C@@H](CC2CCCCC2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OC1=O,-6.4699998
+154,camptothecin,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,-4.1100001000000015
+155,carboxamido 28,CC(C)(C)CC(=O)Nc1c(F)cc(C(=O)Nc2nccs2)cc1F,-4.059999899999998
+156,cefazolin,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1,-6.23
+157,ceftriaxone,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(N)n1,-6.764999900000001
+158,cephalexin,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1,-6.3600001
+159,cephalexin acetylated,CC(=O)NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12)c1ccccc1,-6.630000099999998
+160,CFPN-PI,CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1.Cl.O,-5.1100001
+161,cimetidine,C/N=C(\NC#N)NCCSCc1[nH]cnc1C,-5.9000001
+162,clozapine,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,-4.5100002
+163,2,CN(C(=O)[C@H](Cc1ccc(C(=N)N)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1,-6.6989698
+164,34,NCc1cccc(Cc2ncccn2)c1,-4.5968795
+165,31,NC(=O)c1cccc(Cc2ncccn2)c1,-4.4609237
+166,20,N#Cc1cccc(Cc2ncccn2)c1,-4.1758742
+167,7,CNS(=O)(=O)c1ccc(Cl)cc1,-4.186419
+168,6,NS(=O)(=O)c1ccc(Cl)cc1,-4.2620125
+169,Amiloride,N=C(N)NC(=O)c1nc(Cl)c(N)nc1N,-6.251812
+170,Cimetidine,CN/C(=N\CCSCc1nc[nH]c1C)NC#N,-6.0420098
+171,Lef53,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1,-7.4317985
+172,15j,COc1cccc(-n2c(=O)n(Cc3c(F)cccc3Br)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F,-4.856985099999998
+173,15f,COc1cccc(-n2c(=O)n(Cc3ccccc3C#N)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F,-4.5917602
+174,65,CC(=O)c1sc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C,-5.221849
+175,32,CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1,-4.9586072
+176,Lobucavir,Nc1nc(O)c2ncn([C@@H]3C[C@H](CO)[C@H]3CO)c2n1,-6.0555172
+177,Metoprolol,COCCc1ccc(OCC(O)CNC(C)C)cc1,-4.3493013
+178,9,CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(CCC2C[C@@H]2C)cc(N(C)S(C)(=O)=O)c1,-4.6197886
+179,4b,CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1,-5.0
+180,2n,CCOC(=O)c1c(Cl)cccc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1,-4.5528421
+181,2k,C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F,-4.6382723
+182,2i,Cc1nc(-c2c(Cl)cc(Cl)cc2-c2ccc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)c(F)c2)no1,-4.6382723
+183,2m,COC(=O)c1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1,-4.5376019
+184,2e,C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)ccc2-c2nnn(C)n2)cc1F,-4.5528421
+185,2h,CCOC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1,-4.6020598
+186,2o,CCOC(=O)c1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1,-4.6020598
+187,2l,COC(=O)c1c(Cl)cccc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1,-4.6020598
+188,2d,Cc1nc(-c2ccc(Cl)cc2-c2ccc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)c(F)c2)no1,-4.5086384000000015
+189,1,COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1,-4.468521099999999
+190,49,O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c(C(F)(F)F)nn3ccccc23)cc1,-5.7447276
+191,48,CC(C)(C)c1nn2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1,-5.3665314
+192,1,CCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCC2(CON=C(N)N)CC2)c1,-5.387216099999999
+193,17,Cc1ccc(C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCONC(=N)N)c2F)nc1,-6.188375
+194,5,N#Cc1ccc(NCC(F)(F)c2ccccc2)c(F)c1CC(=O)NCCONC(=N)N,-5.647924400000001
+195,22,N#Cc1ccc(NCC(F)(F)c2cccc(F)c2)c(F)c1CC(=O)NCCONC(=N)N,-5.741402099999998
+196,36,Cc1nc(N)ccc1CNC(=O)Cc1c(C#N)ccc(NCC(F)(F)c2ccccn2)c1F,-5.1474957
+197,34,CN(OCCNC(=O)Cc1c(C#N)ccc(NCC(F)(F)c2ccccn2)c1F)C(=N)N,-6.3723636
+198,23,N#Cc1ccc(NCC(F)(F)c2ccc(F)c(F)c2)c(F)c1CC(=O)NCCONC(=N)N,-5.9430285000000005
+199,S-6j,c1csc([C@]23CNC[C@H]2C3)c1,-4.7544875
+200,659-Harmane,Cc1nccc2c1[nH]c1ccccc12,-5.223299
+201,795-Coptisine chloride (COP),[Cl-].c1c2c(cc3c1OCO3)-c1cc3ccc4c(c3c[n+]1CC2)OCO4,-4.9574246
+202,"877-(2S,4S,5R)-2-[(4'-Chlorophenyl)-4-methyl-1,3-dioxan-5-yl]amine (5h)",C[C@@H]1O[C@@H](c2ccc(Cl)cc2)OC[C@H]1N,-4.9279342
+203,"878-(2S,4S,5R)-2-[(4'-Nitrophenyl)-4-methyl-1,3-dioxan-5-yl]amine (5i)",C[C@@H]1O[C@@H](c2ccc(N(O)O)cc2)OC[C@H]1N,-4.8885694000000015
+204,"879-(cis)-[2-(E-Phenylvinyl)-1,3-dioxan-5-yl]amine (6a)",C=C(c1ccccc1)C1OCC(N)CO1,-4.9913998
+205,"880-(2S,4S,5R)-[2-(E-Phenylvinyl)-4-methyl-1,3-dioxan-5-yl]amine (6b)",C=C(c1ccccc1)[C@H]1OC[C@@H](N)[C@H](C)O1,-4.9880071
+206,881-13h,C[C@@H]1O[C@@H](c2ccc(Cl)cc2)OC[C@H]1NC(=O)Cc1ccccc1,-4.9920392
+207,"883-(cis)-[2-(E-Phenylvinyl)-1,3-dioxan-5-yl]phenylacetamide (14a)",C=C(c1ccccc1)C1OCC(NC(=O)Cc2ccccc2)CO1,-5.0498786
+208,884-14b,C=C(c1ccccc1)[C@H]1OC[C@@H](NC(=O)Cc2ccccc2)[C@H](C)O1,-5.050365900000001
+209,1029-Dihydrotetrabenazine isomer,COc1cc2c(cc1OC)C1CC(O)C(CC(C)C)CN1CC2,-4.598685700000001
+210,228-Raffinose,OC[C@H]1O[C@@](CO)(OC2O[C@H](COC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,-7.309804
+211,234-Cortisone,C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)CC(=O)[C@H]12,-4.5086384000000015
+212,677-Prednisolone,C[C@@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,-5.4436975
+213,679-Captopril (Cap),C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O,-4.8153086
+214,732-Amitriptyline,CN(C)CCC=C1c2ccccc2CCc2ccccc21,-3.9006648
+215,801-Yohimbine (YOH),COC(=O)[C@@H]1[C@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,-4.8124795
+216,808-Asn-Ala-NH2,CC(NC(=O)C(N)CC(N)=O)C(N)=O,-6.5885487000000005
+217,1033-Dextromethorphan (DEM),COc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3,-4.628932
+218,014-Ampicillin,CC1(C)S[C@]2(C)[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,-6.1023731
+219,016-Ceftibuten,Nc1nc(/C(=C\CC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1,-6.0604806
+220,107-zidovudine,Cc1cn([C@H]2C[C@H]([N-][NH+]=N)[C@@H](CO)O2)c(=O)[nH]c1=O,-5.1850867
+221,150-Artesunate,C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OC(=O)CCC(=O)O)O[C@@H]3OC4(C)CC[C@@H]1[C@@]23OO4,-5.4001169
+222,167-cephradine,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](N)C3=CCC=CC3)[C@H]2SC1,-5.6925039
+223,170-Grepafloxacin hydrochloride (GRX),Cc1c(F)c(N2CCNC(C)C2)cc2c1C(=O)C(C(=O)O)CN2C1CC1,-4.9825492
+224,174-Guanabenz,NC(N)=N/N=C/c1c(Cl)cccc1Cl,-4.363411900000001
+225,205-Fluoxetine,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,-4.9299622
+226,243-Famotidine,NC(N)=Nc1nc(CSCC/C(N)=N\S(N)(=O)=O)cs1,-5.9488473
+227,247-Lobucavir,Nc1nc(=O)c2ncn([C@@H]3C[C@H](CO)[C@H]3CO)c2[nH]1,-6.0555172
+228,263-Amrinone,Nc1cc(-c2ccncc2)c[nH]c1=O,-4.7544875
+229,285-Ephedrine,CN[C@@H](C)[C@@H](O)c1ccccc1,-4.9913998
+230,403-Atorvastatin,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)O,-5.309804
+231,"453-(2E,4E,8Z,10Z)-N-Isobutyldodeca-2,4,8,10-tetraenamide (5) mw=247",C/C=C\C=C/CC/C=C/C=C/C(=O)NCC(C)C,-4.2441254
+232,"643-(2E,4E,8Z)-N-isobutyldodeca-2,4,8-trienamide (6) mw = 249",CCC/C=C\CC/C=C/C=C/C(=O)NCC(C)C,-4.6989698
+233,Acrivastine,Cc1ccc(/C(=C/CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1,-5.720623000000002
+234,Aminopyrine,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,-4.389419599999999
+235,Amitriptyline,CN(C)CCC=C1c2ccccc2CCc2ccccc21,-4.2600002
+236,Amphetamine sulfate,C[C@H](N)Cc1ccccc1,-4.3899999
+237,Ampicillin,CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O,-6.0700002
+238,Artesunate,CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4,-5.4000001
+239,Astemizole,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,-5.1500001
+240,Atorvastatin,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,-5.3099999
+241,Betaxolol,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,-4.3156309
+242,Bicalutamide,CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,-4.6599998
+243,Bisoprolol,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1,-4.7600002
+244,Bromazepam,O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1,-4.4000001
+245,Bupropion,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,-3.9519544
+246,Camazepam,CN(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O,-4.46
+247,Captopril (Cap),C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O,-4.8200002
+248,Cefuroxime,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1ccco1,-6.29
+249,Celecoxib,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,-4.8050604
+250,Cetirizine,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,-5.5
+251,Chloroquine,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,-4.5500002
+252,Chlorpheniramine,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,-4.2800002
+253,Chlorprothixene,CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,-4.7399998
+254,Chlortetracycline,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@@](C)(O)[C@H]3C[C@@H]12,-6.3200002
+255,Chlorzoxazone,O=c1[nH]c2cc(Cl)ccc2o1,-4.190000100000002
+256,Clarithromycin,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)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,-5.4699998
+257,Clozapine,CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1,-4.5100002
+258,Codeine,COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341,-4.2800002
+259,Cycloserine,NC1CONC1=O,-5.4400001
+260,Danazol,C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=Cc5oncc5C[C@@]4(C)[C@@H]3CC[C@]21C,-4.561461
+261,Dextromethorphan,COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3,-4.7399998
+262,Diclofenac,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,-4.460681
+263,Digoxin,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H]6C[C@@H](O)[C@]7(C)C(C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,-5.6316042
+264,Diltiazem,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,-4.4043612
+265,Efavirenz,O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,-4.0500002
+266,Emetine,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21,-5.6900001
+267,Enalaprilat,C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O,-5.880000099999998
+268,Exemestane,C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12,-4.329999900000002
+269,Ethionamide,CCc1cc(C(N)=S)ccn1,-4.4000001
+270,Fluoxetine,CNCCC(Oc1ccc(C)cc1)c1ccccc1,-4.5500002
+271,Fluparoxan (GR50360A),Fc1cccc2c1O[C@H]1CNC[C@H]1O2,-3.729485
+272,Flupenthixol,OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,-4.8899999
+273,Fluvastatin,CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,-5.6999998
+274,Gancyclovir,Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1,-6.1012278
+275,Glipizide,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,-4.7199998
+276,Glutaminic Acid,NC(CCC(=O)O)C(=O)O,-6.0700002
+277,Grepafloxacin HCl,Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1,-4.8899999
+278,Guanabenz,NC(N)=NN=Cc1c(Cl)cccc1Cl,-4.329999900000002
+279,Haloperidol,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,-4.71
+280,Imatinib,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,-5.3899999
+281,Indinavir,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,-5.6900001
+282,Isoxicam,Cc1cc(NC(O)=C2C(=O)c3ccccc3S(=O)(=O)N2C)no1,-4.6100001
+283,Ketanserin,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,-4.4400001
+284,Labetalol,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,-4.895062
+285,Lamivudine,Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1,-5.420000099999998
+286,Lisinopril,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O,-6.6599998
+287,Lomefloxacin,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21,-4.8000002
+288,Loperamide HCl,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,-4.9699998
+289,Lobucavir,Nc1nc2c(ncn2C2[C@@H](CO)C[C@@H]2CO)c(=O)[nH]1,-6.0599999
+290,Losartan,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,-6.0727587
+291,Lovastatin,CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,-4.8400002
+292,Loxoprofen,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,-4.3499999
+293,Mebendazole,COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1,-4.5100002
+294,Meloxicam,Cc1cnc(N/C(O)=C2/C(=O)c3ccccc3S(=O)(=O)N2C)s1,-4.7058601
+295,Methylprednisolone,C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12,-5.1161518
+296,Metolazone,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N[C@H]1C,-5.3049202000000015
+297,Nelfinavir,Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,-6.1500001
+298,Netivudine (882C87),CC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O,-5.1687455
+299,Nicardipine,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc(N(O)O)c1,-4.9305754
+300,Nifedipine,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1N(O)O,-4.3319983
+301,Nisoldipine,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1N(O)O,-4.6999998
+302,Nitrendipine,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(N(O)O)c1,-4.6200309
+303,Olopatadine,CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21,-5.0100002
+304,Ouabain,C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O,-6.9593034
+305,Oxaprozin,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,-4.48
+306,Pentoxifylline,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,-4.1799998
+307,Phenobarbital,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,-4.630000099999998
+308,Piroxicam,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,-4.4490995
+309,Pravastatin,CCC(C)C(=O)O[C@@H]1C[C@@H](O)C=C2C=C[C@@H](C)[C@@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]21,-5.869999900000002
+310,Prazocin,COc1cc2nc(N3CCN(C(=O)c4occc4Cl)CC3)nc(N)c2cc1OC,-4.8899999
+311,Pranoprofen; pyranoprofen,CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2,-4.3899999
+312,Prednisolone,C[C@]12CC(O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,-5.369999900000002
+313,Promazine,CN(C)CCCN1c2ccccc2Sc2ccccc21,-4.380000099999998
+314,Promethazine,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,-3.7777722
+315,Pyrimethamine,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,-4.23
+316,Quinidine,C=C[C@H]1CN2CC[C@H]1C[C@@H]2C(O)c1ccnc2ccc(OC)cc12,-4.6799998
+317,Raloxifene HCl,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,-5.7227535000000005
+318,Remikiren (Ro 42-5892),CC(C)(C)S(=O)(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@@H](O)[C@H](O)C1CC1,-6.1300907
+319,Reserpine,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,-5.369999900000002
+320,Rifampicin,CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C\NN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C,-5.399786
+321,Rofecoxib,NS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,-4.619999900000002
+322,Saquinavir,CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,-6.2800002
+323,Simvastatin,CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@@H]21,-5.170000099999998
+324,Sorivudine (BVaraU),O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br,-5.3899999
+325,Sparfloxacin (SPX),C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H](C)N1,-4.7784066
+326,Spironolactone,C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,-4.5008955
+327,Stavudine (d4T),Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,-5.3483939000000005
+328,Sulfamethizole,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,-5.8393164
+329,Sumatriptan,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,-5.6828976
+330,Tacrolimus,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,-5.1500001
+331,Tamoxifen,CC/C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,-4.3221111
+332,Tenidap,NC(=O)n1c(O)c(C(=O)c2cccs2)c2cc(Cl)ccc21,-4.3103647
+333,Thalidomide,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,-4.6999998
+334,Tinidazole,CCS(=O)(=O)CCn1c(N(O)O)cnc1C,-4.52
+335,Trazodone,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,-4.619999900000002
+336,Triazolam,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,-4.5500002
+337,Valproic acid,CCCC(CCC)C(=O)O,-4.3200002
+338,Valsartan,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C,-6.2600002
+339,Yohimbine (YOH),COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,-4.8099999
+340,Zolpidem,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,-4.5
+341,Zomepirac,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1,-4.6100001
+342,Flavone,O=c1cc(-c2ccccc2)oc2ccccc12,-3.9201083
+343,Gly-Pro (glycylproline),NCC(=O)N1CCC[C@H]1C(=O)O,-5.2123351
+344,Phencyclidine (PCP),c1ccc(C2(N3CCCCC3)CCCCC2)cc1,-4.48
+345,DMP 851,CCCCN1C(=O)N(Cc2ccc3[nH]nc(N)c3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1,-5.6788902000000006
+346,N-Acetyl-D-alanyl-D-phenylalanine N-Methylamide (2),CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(C)=O,-5.7484403
+347,N-Acetyl-D-valyl-D-phenylalanine N-Methylamide (3a),CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(C)=O)C(C)C,-5.3900242
+348,N-Acetyl-D-phenylalanyl-D-phenylalanine N-Methylamide (5a),CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O,-5.0499268
+349,N-Acetyl-D-cyclohexylalanyl-D-phenylalanine N-Methylamide (6),CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC1CCCCC1)NC(C)=O,-5.141333599999999
+350,N-Acetyl-D-alanine Phenethylamide (8),CC(=O)N[C@H](C)C(=O)NCCc1ccccc1,-4.6095328
+351,N-Acetyl-D-leucine Phenethylamide (10),CC(=O)N[C@H](CC(C)C)C(=O)NCCc1ccccc1,-4.513246499999998
+352,N-Acetyl-D-phenylalanine Phenethylamide (11a),CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1,-4.4210458
+353,N-Acetyl-D-cyclohexylalanine Phenethylamide (12),CC(=O)N[C@H](CC1CCCCC1)C(=O)NCCc1ccccc1,-4.351765599999999
+354,1,CC1CCN(C(=O)CC(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,-6.8762317
+355,2,N=C(N)c1cccc(CC(CC(=O)N2CCCCC2C(=O)O)NS(=O)(=O)c2ccc3ccccc3c2)c1,-7.3814997999999985
+356,3,COC(=O)C1CCCCN1C(=O)CC(Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1,-7.1178856
+357,4,N=C(N)c1cccc(CC(CC(=O)N2CCCC(C(=O)O)C2)NS(=O)(=O)c2ccc3ccccc3c2)c1,-7.382024799999999
+358,6,N=C(N)c1cccc(CC(CC(=O)N2CCC(C(=O)O)CC2)NS(=O)(=O)c2ccc3ccccc3c2)c1,-7.3390937
+359,7,COC(=O)C1CCN(C(=O)CC(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,-7.0912943
+360,8,N=C(NO)c1cccc(CC(CC(=O)N2CCC(C(=O)O)CC2)NS(=O)(=O)c2ccc3ccccc3c2)c1,-7.3677616
+361,9,CNC(=N)c1cccc(CC(CC(=O)N2CCC(C(=O)O)CC2)NS(=O)(=O)c2ccc3ccccc3c2)c1,-7.1487603
+362,13,CC1CCN(C(=O)CC(Cc2cccc(N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,-4.997839
+363,16,CNC(=N)c1cccc(CC(CC(=O)N2CCC(C)CC2)NS(=O)(=O)c2ccc3ccccc3c2)c1,-6.850390400000001
+364,Alprenolol ester,C=CCc1ccccc1OCC(CNC(C)C)OC(=O)C1CC1,-4.1507826
+365,Betaxolol ester,CC(C)NCC(COc1ccc(CCOCC2CC2)cc1)OC(=O)C1CC1,-4.1300812
+366,Oxprenolol ester,C=CCOc1ccccc1OCC(CNC(C)C)OC(=O)C1CC1,-4.1920457
+367,Sulfasalazine,O=C(O)C1=C/C(=N\Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C=CC1=O,-6.5171175
+368,V,CCOc1cccc(NC(=O)OCCN2CCCC2)c1,-4.5500002
+369,VIII,CCCOc1cccc(NC(=O)OCCN2CCCC2)c1,-4.5700002
+370,XI,CCCCOc1cccc(NC(=O)OCCN2CCCC2)c1,-4.5900002
+371,XIV,CCCCCOc1cccc(NC(=O)OCCN2CCCC2)c1,-4.77
+372,"DB75 [2,5-bis(4-amidinophenyl)furan]",N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1,-6.4201083
+373,Gomisin A,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@@](C)(O)C2,-4.5693183
+374,Epinephrine,CNCC(O)c1ccc(O)c(O)c1,-6.0188646
+375,Fleroxacin,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,-4.8099742
+376,Ceftriaxone,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(N)n1,-6.604713
+377,Penicillin G,CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O,-5.8697934
+378,BVaraU,O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1/C=C/Br,-5.3989701
+379,Glutamine,NC(=O)CC[C@H](N)C(=O)O,-6.0702906
+380,LY334370,CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1,-5.3211966
+381,Dexamethasone-?-D-glucoside,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,-6.3982739
+382,Lactulose,OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,-6.5364394
+383,PNU 200603,N=C(N)c1ccc2nc(-c3ccccn3)[nH]c2c1,-6.4579659000000005
+384,L-alanine,C[C@H](N)C(=O)O,-5.4201083
+385,Tiotidine,C/N=C(\NC#N)NCCSCc1csc(N=C(N)N)n1,-5.6587887000000014
+386,Glycylsarcosine,CN(CC(=O)O)C(=O)CN,-4.9000001
+387,MEN15596,Cc1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1,-5.291214900000001
+388,9-Nitrocamptothecin (9-NC),CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N(O)O)cccc3nc2-1,-5.198543099999998
+389,H 95/71,CC(C)NCC(O)COc1ccc(NC=O)cc1,-5.4279842
+390,H 244/45,CCC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,-5.2198415
+391,Oxacillin,Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12,-4.879711599999999
+392,Cyclo(-PFwKTF-) (1),C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O,-6.2209244
+393,Cyclo(-PFwKTMeF-) (3),C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O,-6.3005152
+394,Cyclo(-PFMewKTF-) (4),C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O,-6.3989701
+395,Cyclo(-PFMewMeKTF-) (6),C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O,-6.742363900000001
+396,Ac-D-phe-NH2,CC(=O)N[C@@H](Cc1ccccc1)C(N)=O,-5.10009
+397,Ac-D-phe2-NH2,CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O,-5.6994848
+398,Ac-D-phe2-(NMe-D-phe)-NH2,CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O,-5.3484769
+399,Ac-D-phe-(NMe-D-phe)2-NH2 {[14C]-Acf(N-Mef)2NH2 },CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O,-4.922927400000002
+400,Ac-(NMe-D-phe)3-NH2,CC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O,-4.6937804000000005
+401,Ac-(NMe-D-phe)3-NHMe,CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(C)=O,-4.494889700000001
+402,BMS 189664,CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(C(=N)N)CC1,-6.561124799999999
+403,PNU200969,CCOC(=O)NC(=N)c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1,-6.152451
+404,PNU-93936A,CC(=O)NCC1CN(c2cc(F)c(-c3ccncc3)c(F)c2)C(=O)O1,-4.29
+405,PNU-100766,CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,-4.6788902000000006
+406,PNU-184435,CC(=S)NC[C@H]1CN(c2ccc(N3CCCS(=O)CC3)c(F)c2)C(=O)O1,-5.338621099999999
+407,PNU-184249,CCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C=O)CC3)c(F)c2)C(=O)O1,-4.4579659000000005
+408,PNU-184148,O=C(CO)N1CCN(c2ccc(N3C[C@H](CNC(=S)C4CC4)OC3=O)cc2F)CC1,-4.4308991
+409,PNU-184147,CCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1,-4.7423639
+410,PNU-184421,CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C#N)nc3)c(F)c2)C(=O)O1,-4.3783755
+411,PNU-184470,CC(=S)NC[C@H]1CN(c2ccc(N3CCCS(=O)(=O)CC3)c(F)c2)C(=O)O1,-4.6391363
+412,PNU-179962,CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(CC/C(C)=N\O)s3)c(F)c2)C(=O)O1,-5.250906
+413,PNU-179399,NC(=S)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1,-5.8880281
+414,"NK1NK2 analogue 105 (MDL 105,212)",COc1cc(C(=O)N2CC[C@](CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC,-5.4105153
+415,NK1NK2 analogue 212 (15d),COc1cc(C(=O)N2CC[C@](CCN3CCC(C(=O)N4CCOCC4)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC,-5.0814137000000015
+416,366094,CNC(=O)C(c1ccc2nc(N)n(C(C)C)c2c1)c1cccc(F)c1F,-5.0
+417,"EI analogue 101 (MDL 101,146)",CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F,-5.098455
+418,354400,CC(C)NS(=O)(=O)n1c(N)nc2ccc(C(C(N)=O)c3cc(F)ccc3F)cc21,-4.5388007
+419,"EI analogue 102 (MDL 102,111)",CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N1CCOCC1)C(C)C)C(=O)C(F)(F)C(F)(F)F,-4.517849900000001
+420,368177,CNC(=O)C(c1ccc2nc(N)n(C3CCCC3)c2c1)c1ccccc1F,-4.907450700000001
+421,Thiamin (Vitamin B1),Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1,-5.2685814
+422,6MAQH (W2),O=C(CS)NCCCCCC(=O)Nc1cccc2cccnc12,-4.8496218
+423,Bicyclol,COC(=O)c1cc(OC)c2c(c1-c1c(CO)cc(OC)c3c1OCO3)OCO2,-4.7979398
+424,5'-L-phenylalanyl-floxuridine,NC(Cc1ccccc1)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O,-5.3891382000000005
+425,5'-L-isoleucyl-floxuridine,CCC(C)C(N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O,-5.5908804000000005
+426,5'-L-valyl-L-phenylalanyl-floxuridine,CC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O,-6.080461
+427,5'-L-leucyl-L-glycyl-floxuridine,CC(C)CC(N)C(=O)NCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O,-5.4206805000000005
+428,Tanshinol (TSL),O=C(O)C(O)Cc1ccc(O)c(O)c1,-5.9118199
+429,Salvianolic acid A (SAA),O=C(/C=C/c1ccc(O)c(O)c1/C=C/c1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O,-7.2277412
+430,Salvianolic acid D (SAD),O=C(O)Cc1c(/C=C/C(=O)OC(Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O,-7.179570699999998
+431,Lithospermic acid (LSA),O=C(/C=C/c1ccc(O)c2c1C(C(=O)O)C(c1ccc(O)c(O)c1)O2)OC(Cc1ccc(O)c(O)c1)C(=O)O,-7.0891552
+432,14,CCCCCCC(N)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,-6.222376799999998
+433,Epimedin A,COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,-6.4910722000000005
+434,Epimedin B,COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cc1,-6.5595455000000005
+435,Icariin,COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1,-6.2292061
+436,Baohuoside I,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1,-5.8378239
+437,Umbelliferone,O=c1ccc2ccc(O)cc2o1,-4.5710139000000005
+438,Angelol-A,C/C=C(/C)C(=O)O[C@H](c1cc2ccc(=O)oc2cc1OC)[C@H](O)C(C)(C)O,-4.8123703
+439,Angelol-B,C/C=C(/C)C(=O)O[C@@H]([C@@H](O)c1cc2ccc(=O)oc2cc1OC)C(C)(C)O,-4.8499289
+440,"8-Hydroxy-pentadeca-(9E,13Z)-dien-11-yn-2-one (2)",C/C=C\C#C/C=C/C(O)CCCCCC(C)=O,-4.3099017
+441,"Pentadeca-(8Z,13Z)dien-11-yn-2-one (5)",C/C=C\C#CC/C=C\CCCCCC(C)=O,-5.0
+442,"Tetradec-(8Z)-ene-11,13-diyn-2-one (6)",C#CC#CC/C=C\CCCCCC(C)=O,-4.492425
+443,SB639,O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCC1)NO,-5.5207167
+444,PB-26,Cn1cncc1CN1CC(N(Cc2cccc(-n3cccc3)c2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21,-5.6391363
+445,PB-27,Cn1cncc1CN1CC(N(Cc2ccccn2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21,-5.7979398
+446,PB-104,CCOC(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1,-5.5875134000000015
+447,MEN14268,O=C(NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2s1,-5.0478787
+448,MEN14732,O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1ccc(-c2ccccc2)cc1,-4.7399998
+449,MEN14745,O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2o1,-5.2209244
+450,MEN15353,O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1,-5.0700002
+451,MEN15366,O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1,-5.4094677
+452,MEN15716,CCN(CC)c1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1,-4.997839
+453,-,O=C(O)c1ccncc1,-5.1900001
+454,-,Nc1cccnc1,-4.5380535
+455,-,NC(=O)c1ccncc1,-4.2782722
+456,-,Clc1ccncc1,-4.220202
+457,-,OCc1ccncc1,-4.0902224
+458,-,c1ccc(-c2ccncc2)cc1,-4.0680037
+459,-,Nc1ccncc1,-4.0202255
+460,-,CCc1ccncc1,-3.9723473
+461,-,c1ccncc1,-3.9703081
+462,-,Cc1ccncc1,-3.9612868
+463,-,c1ccc(-c2cccnc2)cc1,-3.8880284
+464,4'-Cl BZT,CN1C2CC[C@@H]1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2,-4.9114642
+465,"3',4''-diCl BZT",CN1C2CC[C@@H]1CC(OC(c1ccc(Cl)cc1)c1cccc(Cl)c1)C2,-5.5975828000000005
+466,7-MF,COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,-4.6479459
+467,"5,7-DMF",COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1,-4.6313224
+468,"5,7,4'-TMF",COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1,-4.5595455000000005
+469,"7,4'-DHF",O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12,-5.2123351
+470,"Chrysin (5,7-DHF)",O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,-5.0105972
+471,"Apigenin (5,7,4'-THF)",O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,-4.9821801
+472,12d,Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1,-5.9593034000000005
+473,12q,Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCCCC2)c1,-5.8219547
+474,Biotin-Saquinavir,CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1CC(OC(=O)CCCCC1SCC2NC(=O)NC21)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,-6.4094677
+475,G6191,CN1C(=O)CN(CCC(=O)O)C(=O)c2cc(NCc3ccc(C(=N)N)cc3)ccc21,-6.4579659000000005
+476,G6262,CCOC(=O)CCN1CC(=O)N(C)c2ccc(OCc3ccc(C(=N)N)cc3)cc2C1=O,-6.3682656
+477,G6264,CCOC(=O)CCN1CC(=O)N(C)c2ccc(NCc3ccc(C(=N)N)cc3)cc2C1=O,-6.8519359
+478,XP13512,CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C,-4.5093193
+479,20(S)-camptothecin (CPT),CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)-c2cc3ccccc3nc2C1,-4.3318486
+480,353462,CN(C)C(=O)NS(=O)(=O)n1c(N)nc2ccc(C(C(N)=O)c3cccc(F)c3)cc21,-4.1700001
+481,366853,CC(C)n1c(N)nc2ccc(C(C(N)=O)c3cccc(F)c3F)cc21,-5.187450900000001
+482,CPU-86017,COc1ccc2c(c1OC)C[N+]1(Cc3ccc(Cl)cc3)CCc3cc4c(cc3C1C2)OCO4.[Cl-],-6.2314224000000005
+483,Harmol,Cc1nccc2c1[nH]c1cc(O)ccc12,-5.302258999999999
+484,CF 1525 (p-Me),COC(=O)C(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C)cc1,-5.8474512
+485,CF 1523 (p-Cl),COC(=O)C(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Cl)cc1,-5.7328787000000005
+486,CF 1517 (p-Br),COC(=O)C(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Br)cc1,-5.6954093
+487,CF 1572 (p-I),COC(=O)C(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(I)cc1,-5.130000099999998
+488,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,-5.7397189000000015
+489,"2-Amino-1-methyl-6-phenylimidazo-[4,5-b]pyridine (PhIP)",Cn1c(N)nc2ncc(-c3ccccc3)cc21,-4.820511799999999
+490,8,COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C#N)ccc12,-5.1011863
+491,10,COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(F)ccc12,-4.6994848
+492,11,COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(C)=O)ccc12,-5.8519359
+493,12,COCc1ccc2c(C(C(=O)NS(=O)(=O)c3ccc(C)cc3OC)c3ccc4c(c3)OCO4)cn(C)c2c1,-5.3005152
+494,14,Cc1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(CO)ccc23)cc1,-5.769775900000001
+495,15,COCCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2ccc3c(c2)OCO3)c2ccc(COC)cc21,-5.7979398
+496,16,COCCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2ccc3c(c2)OCO3)c2ccc(F)cc21,-5.720623000000002
+497,14c,Cn1c(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCCN3CCOCC3)CCCC2)cc2ccccc21,-4.9723473
+498,21c,O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCC(O)CC2)CCCC1)c1cc2ccccc2s1,-5.8519359
+499,25a,O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCC(=O)N2CCC(N3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1,-5.769775900000001
+500,25f,O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1,-5.8880281
+501,48d,O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccc(C(F)(F)F)cc2s1,-5.1919103
+502,48e,COc1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1,-5.9593034000000005
+503,20E 22-ethyl ether (5),CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C,-4.8600001
+504,20E 22-allyl ether (7),C=CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C,-4.6900001
+505,20E 25-methyl ether (10),COC(C)(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C,-4.7600002
+506,PoA 22-methyl ether (18),CO[C@H](CCC(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C,-4.579999900000002
+507,20-Hydroxyecdysone (25),CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C,-4.79
+508,Muristerone A (28),CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@@]4(C)C3[C@@H](O)C[C@]12C,-4.9000001
+509,"(E)-4-(3,4-dimethoxyphenyl)but-3-en-1-yl linoleate (1)",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC/C=C/c1ccc(OC)c(OC)c1,-4.8498521
+510,"(E)-4-(3,4-dimethoxyphenyl)but-3-en-1-yl oleate (2)",CCCCCCCC/C=C\CCCCCCCC(=O)OCC/C=C/c1ccc(OC)c(OC)c1,-5.0101638
+511,Compound D,COc1ccc(/C=C/CCO)cc1OC,-4.8428431
+512,Rutaecarpine (RCP),O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12,-5.0582528
+513,Evodiamine (EDM),CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21,-4.632256
+514,YH439,Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1,-4.5100002
+515,Choline,C[N+](C)(C)CCO,-4.9521427000000005
+516,Cerulenin,C/C=C/C/C=C/CCC(=O)[C@@H]1O[C@@H]1C(N)=O,-5.4224062
+517,Rebaudioside A,C=C1C[C@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C2CC(O[C@H]2O[C@@H](CO)[C@H](O)C(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1C3,-6.9593034
+518,D-Phe-D-Ala-D-Ser-OH,C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CO)C(=O)O,-6.2819986
+519,"Dimethyl-4',4'-dimethoxy-5,6,5',6'-dimethylene dioxybiphenyl-2,2'-dicarboxylate (DDB)",COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2,-4.1687455
+520,Carbendazim,COC(=O)Nc1nc2ccccc2[nH]1,-4.1011863
+521,Dexloxiglumide,CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,-5.140130999999999
+522,Lys-FITC-OCH3,COC(=O)[C@H](N)CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21,-5.8313413
+523,Neostenine,CC[C@@H]1C2CCCCN3CCC(C23)[C@@H]2[C@H](C)C(=O)O[C@H]12,-4.9198675000000005
+524,Decursinol angelate (DA),CC(C)=CC(=O)O[C@@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C,-4.9204097
+525,Imidacloprid (IMI),ON(O)NC1=NCCN1Cc1ccc(Cl)nc1,-4.6677732
+526,Laudanosine (LAU),COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC,-4.5497985
+527,Cepharanthine (CEP),COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)C5C2)OCO4)CCN1C,-4.1877432
+528,Corynanthine (COR),COC(=O)[C@H]1[C@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,-4.729893700000001
+529,Ac-Trp-Ala-Gly-Gly-Asp-Ala-NH2,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(C)C(N)=O,-7.4981046
+530,Ac-Gly-Asn-Ala-NH2,CC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O,-6.5900002
+531,Ac-Gly-Lys-Ala-NH2,CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(N)=O,-7.0100002
+532,cyclo[Trp-Ala-Gly-Gly-Asp-Ala],CC1NC(=O)C(CC(=O)O)NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O,-7.0307584
+533,Strychnine (Str),O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,-4.5086198
+534,Brucine (Bru),COc1cc2c(cc1OC)[C@]13CCN4CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@@H]6[C@@H]5C[C@@H]43,-4.7786422
+535,Brucine N-oxide (B-N),COc1cc2c(cc1OC)[C@]13CC[N+]4([O-])CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@@H]6[C@@H]5C[C@H]34,-5.46
+536,Pseudostrychnine (Psd),O=C1C[C@H]2OCC=C3CN4C[C@H](O)C56c7ccccc7N1[C@@H]5[C@H]2[C@H]3CC46,-4.6001629999999984
+537,Bilirubin,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,-6.1314831
+538,Bilirubin ditaurate,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)NCCS(=O)(=O)O)c(CCC(=O)NCCS(=O)(=O)O)c2C)NC1=O,-6.0594678
+539,Biliverdin,C=CC1=C(C)/C(=C\C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,-5.6290045
+540,16,COc1cnn(C)c(=O)c1-c1ccc(C[C@@H](CO)NC(=O)c2c(Cl)cccc2Cl)cc1,-5.6010299
+541,32b,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1,-4.8880281
+542,TMC435350 (32c),COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C,-5.0778604000000005
+543,32f,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl,-5.238286
+544,32g,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-n3ccc(C(C)C)n3)nc2c1C,-4.8219547
+545,32h,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3cccc(C(C)C)n3)nc2c1C,-4.9204097
+546,DXG (9),COc1ccc(-c2cc(=O)c3c(O)cc(OC4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,-6.1599998
+547,Isovitexin (10),O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,-6.2003298
+548,DG (13),COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,-6.9204097
+549,Kaempferol (16),O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,-4.9899998
+550,Tamarixetin (17),COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O,-5.0013065
+551,Quercitrin (21),C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@@H]1O,-6.0999999
+552,Isoquercitrin (22),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,-6.27
+553,IRR (23),COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,-6.5388007
+554,Eriodictyol (28),O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,-5.2800002
+555,Puerarin (34),O=c1c(-c2ccc(O)cc2)coc2c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,-6.3989701
+556,Isoliquiritigenin (35),O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O,-4.8378239
+557,(-)-Epicatechin (36),Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,-6.4311924000000005
+558,7d,Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1,-5.3000002
+559,9,CNCCN[C@H](c1cc(C)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2F)CC1)C(C)C,-5.52
+560,10c,CNCC(=O)N[C@H](c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2Cl)CC1)C(C)C,-5.6999998
+561,10d,CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1,-5.0
+562,11b,Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN)C(C)C)c1,-5.521439099999999
+563,11c,CNCCC(=O)N[C@H](c1cc(C)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1)C(C)C,-4.9204097
+564,11e,Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3F)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1,-4.4308991
+565,12c,COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2ccc(Cl)cc2[C@@H](NC(=O)C(C)N)C(C)C)CC1,-5.521439099999999
+566,12d,CC(C)[C@H](NC(=O)CCN(C)C)c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1,-5.0478787
+567,"3-[5-(4-hydroxyphenyl)-1,3-oxazol-2-yl]phenol (18)",Oc1ccc(-c2cnc(-c3cccc(O)c3)o2)cc1,-5.1011863
+568,N-(4-Chlorophenyl)-1-(2-(pyridin-4-yl)ethyl)-1H-pyrazole-5-carboxamide (11),O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1ccncc1,-5.1590075
+569,19,CCc1ccc(NC(=O)c2ccnn2CCc2ccncc2)cc1,-5.0116143
+570,20,O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccnn1CCc1ccncc1,-5.1515226
+571,N-(4-(Chlorodifluoromethoxy)phenyl)-1-(2-(pyridin-4-yl)ethyl)-1H-pyrazole-5-carboxamide (22),O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1ccnn1CCc1ccncc1,-5.3275695
+572,N-(4-tert-Butylphenyl)-1-(2-(pyridin-4-yl)ethyl)-1H-pyrazole-5-carboxamide (23),CC(C)(C)c1ccc(NC(=O)c2ccnn2CCc2ccncc2)cc1,-5.1295056
+573,24,CC(C)c1ccc(NC(=O)c2ccnn2CCc2ccncc2)cc1,-5.0886235
+574,1,Cc1cc(COc2ccc(C(=O)N[C@@H]3CC4(C[C@@H]3C(=O)NO)OCCO4)cc2)c2ccccc2n1,-5.7423639
+575,"18 (5R,S)",Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@@]4(CCCO4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1,-5.6319547
+576,4-(Pyridin-4-ylmethylamino)-N-(3-(trifluoromethyl)phenyl)isothiazole-3-carboxamide (3),O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1ccncc1,-5.158072
+577,9,O=C(Nc1cccc(OC(F)(F)F)c1)c1nscc1NCc1ccncc1,-5.1003633000000015
+578,N-(3-tertbutylphenyl)-4-(pyridin-4-ylmethylamino)isothiazole-3-carboxamide (11),CC(C)(C)c1cccc(NC(=O)c2nscc2NCc2ccncc2)c1,-5.2516832
+579,14,O=C(Nc1cccc(Br)c1)c1nscc1NCc1ccncc1,-5.2606096
+580,22,Cc1ccc(NC(=O)c2nscc2NCc2ccncc2)cc1C(F)(F)F,-5.2295737
+581,4-(quinolin-4-ylmethylamino)-N-(3-(trifluoromethyl)phenyl)isothiazole-3-carboxamide (30),O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1ccnc2ccccc12,-5.5700002
+582,6,Cn1c(NCCCN2CCC(CN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O,-5.8989701
+583,6b,CN(CCCN1CCC(CN2c3ccccc3Sc3ccc(C(=O)O)cc32)CC1)c1cc(=O)n(C)c(=O)n1C,-5.7209244
+584,22,Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O,-4.8289509000000015
+585,24,Cn1c(N2CCCN(CCCN3c4ccccc4Sc4c(C(=O)O)cccc43)CC2)cc(=O)n(C)c1=O,-5.8005152
+586,25,Cn1c(N2CCN(CCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O,-5.3099999
+587,26,Cn1c(N2CCN(CCCCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O,-4.6900001
+588,28,Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O,-5.2600002
+589,30,Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(CCC(=O)O)cc43)CC2)cc(=O)n(C)c1=O,-5.1100001
+590,32,Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(C(C)(C)C(=O)O)cc43)CC2)cc(=O)n(C)c1=O,-5.0
+591,34,Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(OCC(=O)O)cc43)CC2)cc(=O)n(C)c1=O,-5.8005152
+592,35,Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(/C=C/C(=O)O)cc43)CC2)cc(=O)n(C)c1=O,-4.6493707
+593,36,Cn1c(C2=CCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O,-4.8289509000000015
+594,17d,CC(C)[C@@H](C(=O)N[C@H](C)Cc1ccc(O)c(C(C)(C)C)c1)N(C)C(=O)[C@@H](N)Cc1ccccc1,-4.9186072
+595,KAR-2,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@]5(C[C@]6(CC)C=CCN7CC[C@]43[C@@H]76)OC(=O)N(CCCl)C5=O)C2)C1,-4.8616409
+596,11-keto-beta-boswellic acid (KBA),C[C@H]1C[C@@]2(C)C(=CC(=O)[C@@H]3[C@]4(C)CC[C@@H](O)[C@@](C)(C(=O)O)[C@H]4CC[C@]32C)[C@@H]2[C@@H](C)[C@H](C)CC[C@H]12,-5.8000002
+597,Bis(7)-tacrine (B7T),c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3,-5.441246499999999
+598,1,Cc1c(O)c2c(c(C)c1CCO)C(=O)C(C)(C)C2,-4.7597256
+599,3,Cc1c(O)c2c(c(C)c1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(C)(C)C2,-6.0107207
+600,"Quercetin 3,4'-diglucoside",O=c1c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12,-7.0478787
+601,D-Glu(OBzl)-Ala,CC(NC(=O)[C@@H](N)CCC(=O)OCc1ccccc1)C(=O)O,-5.6912522
+602,D-Ser(Bzl)-Ala,CC(NC(=O)[C@@H](N)COCc1ccccc1)C(=O)O,-5.9906998
+603,Glycocholate,C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O,-5.7141905
+604,F-(S)-IZD,O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3ccccc3)c3nc4ccccc4[nH]3)cc2F)S(=O)([O-])=N1,-6.521439099999999
+605,Cyclo(-PFMewKTMeF-) (7),C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O,-6.570000200000001
+606,M1,CN(C)CC1CCCCC1(O)c1cccc(O)c1,-4.7799463
+607,Epigallocatechin (EGC),Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2,-6.8284068
+608,Fluorescein,O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12,-4.77
+609,DB377 (4),CCO/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/OCC)cc3)o2)cc1,-5.2295737
+610,NS5B inhibitor 2,CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccn21,-4.9593034000000005
+611,Deoxynivalenol (DON),CC1=C[C@@H]2O[C@@H]3[C@@H](O)C[C@](C)([C@]34CO4)[C@]2(CO)[C@@H](O)C1=O,-5.3005152
+612,Putrescine,NCCCCN,-4.5179658
+613,Met-enkephalin,CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,-7.380000099999998
+614,[D-Ala2]Met-enkephalin,CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,-7.02
+615,Metkephamid,CN[C@@H](CCSC)C(=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1,-7.309999900000001
+616,Oxazolidin-2-one (OXa),CC(=O)NCC1CN(c2ccc(C(C)=O)cc2)C(=O)O1,-4.5900002
+617,OXb,CC(=O)c1ccc(N2CC(CO)OC2=O)cc1,-4.1799998
+618,OXc,CC(=O)c1ccc(N2CC(CN)OC2=O)cc1,-4.8499999
+619,OXd,CCCOCOCC1CN(c2ccc(C(C)=O)cc2)C(=O)O1,-3.95
+620,OXe,CC(=O)NC(O)CNc1ccc(C(C)=O)cc1,-5.2199998
+621,OXf,CC(=O)NCC1CN(c2ccc(C(C)=O)cc2)S(=O)N1C,-5.119999900000002
+622,OXh,CC(=O)NCC1CN(c2ccc(C(C)O)cc2)C(=O)N1,-5.6999998
+623,OXo,CC(=O)NCC1CN(S(=O)(=O)c2ccc(C)cc2)C(=O)O1,-4.7199998
+624,OXn,CC(=O)c1ccc2c(c1)N1C(=O)OCC1CC2,-4.0100002
+625,Ac-Trp-Ala-Gly-Gly-Lys-Ala-NH2,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(N)=O,-7.309999900000001
+626,Cytarabine (1),O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,-6.0999999
+627,5'-L-valyl-cytarabine (2),CC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@H](O)[C@@H]1O,-5.23
+628,XM970,CCCCC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)O)c(F)c1,-5.1999998
+629,E15,CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3c(F)c(F)c(F)c(F)c3F)cc21,-4.1999998
+630,E17,CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3cc(F)c(F)c(F)c3)cc21,-4.329999900000002
+631,E23,CNC(=O)/C=C(\c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,-4.3899999
+632,E24,CNC(=O)/C=C(\c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N3CCCC3)c2c1,-4.099999899999999
+633,E25,NC(=O)/C=C(\c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,-4.7399998
+634,E28,CNC(=O)/C=C(/c1ccc2nc(N)n(C3CCCC3)c2c1)c1ccccc1F,-5.1500001
+635,Naringin,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,-6.820000200000001
+636,N-desmethylclozapine,Clc1ccc2c(c1)NC(N1CCNCC1)=c1ccccc1=N2,-4.6799998
+637,13,CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1,-5.46
+638,14,CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1,-5.3200002
+639,VX-950,CCC[C@H](NC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,-5.3200002
+640,BILN-2061,COc1ccc2c(O[C@@H]3CC4C(=O)N[C@]5(C(=O)O)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1,-5.6599998
+641,2c,N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)c1,-7.0
+642,4b,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)n(-c2cccc(CN)c2)n1,-6.0
+643,4c,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)n(-c2cccc(CN)c2)n1,-5.9000001
+644,4f,NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c1,-6.0
+645,4g,CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)cc1,-5.5
+646,4h,CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c(F)c1,-5.3000002
+647,4c,COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21,-5.420000099999998
+648,1-naphthol,Oc1cccc2ccccc12,-4.4899998
+649,V,CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCCCCc1ccccc1,-5.1500001
+650,a,O=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2ccccc2c1,-5.8899999
+651,b,O=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1,-5.5999999
+652,C,O=C(O)CC(C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1,-5.2199998
+653,I-II,O=C(O)C[C@@H](c1cnc2ccccc2c1)N1CC[C@@H](CCCc2ccc3c(n2)NCCC3)C1=O,-5.6900001
+654,5'-L-Val-FUdR,CC(C)C(N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O,-5.29
+655,5'-L-Leu-FUdR,CC(C)[C@H](N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O,-6.0100002
+656,Methylparaben,COC(=O)c1ccc(O)cc1,-4.46
+657,Propylparaben,CCCOC(=O)c1ccc(O)cc1,-4.3899999
+658,Butylparaben,CCCCOC(=O)c1ccc(O)cc1,-4.4899998
+659,Octylparaben,CCCCCCCCOC(=O)c1ccc(O)cc1,-4.880000099999998
+660,Arzanol,CCc1oc(O)c(Cc2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(=O)c1C,-4.71
+661,2,NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)cnc3s2)c1F,-4.3099999
+662,4,CC(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O,-5.0900002
+663,6,CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O,-5.380000099999998
+664,Pyrilamine Maleate,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,-4.6599998
+665,Org 12962,FC(F)(F)c1ccc(N2CCNCC2)nc1Cl,-4.5999999
+666,Org 5222,CN1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1,-4.73
+667,Org 33062,CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1,-4.6999998
+668,Org 25907,CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1O,-4.8899999
+669,Org 13011,O=C1CCCN1CCCCN1CCN(c2cc(C(F)(F)F)ccn2)CC1,-4.7399998
+670,Org 34037,Clc1ccc(C2CN3CCN=C3c3ccccc32)cc1,-4.7199998
+671,Org 23366,O=C(CCCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCCC1,-5.0599999
+672,Org 34167,C=CCC(N)c1ccccc1-c1noc2ccccc12,-4.869999900000002
+673,21d,CC(C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(=O)NCCF,-5.8000002
+674,2,CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)C,-5.8499999
+675,21e,CC(C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(=O)NCC(F)(F)F,-5.54
+676,Teniposide,COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC3OC5COC(c6cccs6)OC5C(O)C3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,-6.0500002
+677,22,O=C1NCC2(CCCNC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21,-5.8200002
+678,25,COCCCOc1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)cn1,-5.380000099999998
+679,5m,c1ccc(Cn2nnnc2C(c2ccc(Cn3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1,-6.3000002
+680,1,CN1C(=O)CC(N2CCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)N(C)C1=O,-4.9099998
+681,13,CN1C(=O)CC(N2CCN(CCCN3c4ccccc4COc4ccc(C(=O)O)cc43)CC2)N(C)C1=O,-5.119999900000002
+682,13d,CN1C(=O)CC(N2CCCN(CCCN3c4ccccc4COc4ccc(CC(=O)O)cc43)CC2)N(C)C1=O,-5.8000002
+683,13e,CC(C(=O)O)c1ccc2c(c1)N(CCCN1CCCN(C3CC(=O)N(C)C(=O)N3C)CC1)c1ccccc1CO2,-5.7199998
+684,13g,CN1C(=O)CC(N2CCCN(CCCN3c4ccccc4COc4ccc(C(=O)O)cc43)CC2)N(C)C1=O,-5.5
+685,13i,CN1C(=O)CC(N2CCCN(CCCN3c4ccccc4CCc4ccc(CC(=O)O)cc43)CC2)N(C)C1=O,-5.5900002
+686,13j,CN1C(=O)CC(N2CCCN(CCCN3c4ccccc4CCc4ccc(C(C)(C)C(=O)O)cc43)CC2)N(C)C1=O,-5.2450004
+687,(E-Z)-19a,CN1C(=O)CC(N2CCN(CC/C=C3/c4ccccc4COc4ccc(CC(=O)O)cc43)CC2)N(C)C1=O,-5.1399999
+688,(Z)-19b,CN1C(=O)CC(N2CCCN(CC/C=C3/c4ccccc4COc4ccc(CC(=O)O)cc43)CC2)N(C)C1=O,-5.4000001
+689,(Z)-19c,CN1C(=O)CC(N2CCN(CC/C=C3/c4ccccc4COc4ccc(C(=O)O)cc43)CC2)N(C)C1=O,-5.0700002
+690,(Z)-19d,CN1C(=O)CC(N2CCCN(CC/C=C3/c4ccccc4COc4ccc(C(=O)O)cc43)CC2)N(C)C1=O,-5.420000099999998
+691,(Z)-19e,CN1C(=O)CC(N2CCN(CC/C=C3/c4ccccc4CCc4ccc(CC(=O)O)cc43)CC2)N(C)C1=O,-4.829999900000002
+692,(Z)-19g,CN1C(=O)CC(N2CCCN(CC/C=C3/c4ccccc4CCc4ccc(C(=O)O)cc43)CC2)N(C)C1=O,-5.1599998
+693,T2000,COCN1C(=O)N(COC)C(=O)C(c2ccccc2)(c2ccccc2)C1=O,-4.4499998
+694,T2007,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)C(=O)N1,-4.46
+695,Cycloastragenol,CC1(C)C2[C@@H](O)C[C@@H]3C4(CC[C@]5(C)[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)[C@@H](O)C[C@@]35C)CC24CC[C@@H]1O,-4.5
+696,Byankangelicol,COc1c2ccoc2c(OCC2OC2(C)C)c2oc(=O)ccc12,-4.3000002
+697,CD1,CCCCCCCCCC(=O)OC,-3.51
+698,CD21,CCCCCCCCCC(=O)NN,-4.1199999
+699,CD27,CCCCCCCCCC(=O)N1CCNCC1,-3.8199999
+700,Zearalenone (ZEN),CC1CCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)OC1,-4.98
+701,a-Zearalenol (a-ZEL),CC1CCC(O)CCC/C=C/c2cc(O)cc(O)c2C(=O)OC1,-5.27
+702,a-Zearalanol (a-ZAL),CC1CCC(O)CCCCCc2cc(O)cc(O)c2C(=O)OC1,-4.8200002
+703,Telaprevir,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,-5.3899999
+704,Tryptanthrin,O=C1c2ccccc2-n2c1nc1ccccc1c2=O,-4.1999998
+705,6,COC(=O)C[C@@H](C(=O)NN(Cc1ccc(Br)cc1)C[C@@](O)(Cc1ccccc1)C(=O)NC1CCOC1)C(C)(C)C,-4.9699998
+706,8,COCCNC(=O)[C@H](NC(=O)[C@](O)(Cc1ccccc1)CN(Cc1ccc(Br)cc1)NC(=O)[C@H](CC(=O)OC)C(C)(C)C)C(C)C,-5.3200002
+707,10,CNC(=O)[C@H](NC(=O)[C@](O)(Cc1ccccc1)CN(Cc1ccc(Br)cc1)NC(=O)[C@H](CC(=O)OC)C(C)(C)C)C(C)(C)C,-5.5999999
+708,11,CNC(=O)[C@H](NC(=O)[C@](O)(Cc1ccccc1)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@H](CC(=O)OC)C(C)(C)C)C(C)(C)C,-5.4699998
+709,25,CN1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccccc4)nc4ccccc34)C[C@H]2C1=O,-4.6799998
+710,45a,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)nc(-c3ccccc3)nc2c1,-4.8899999
+711,45b,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)nc(-c3nc(C(C)C)cs3)nc2c1,-5.2199998
+712,45c,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)nc(-c3ccc(F)cc3)nc2c1,-4.6999998
+713,51a,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)nc(-c3ccccc3)nc2c1C,-4.8899999
+714,51e,COc1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)c3ccc(OC)c(C)c3n2)cc1,-5.0500002
+715,60a,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCCN(C)C(=O)[C@@H]4C3)nc(-c3ccccc3)nc2c1C,-4.5900002
+716,60c,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)nc(-c3ccc(F)cc3)nc2c1C,-4.4899998
+717,67c,COc1ccc2c(O[C@H]3C[C@H]4C(=O)NCCCCC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)[C@@H]4C3)nc(-c3ccc(F)cc3)nc2c1C,-4.4899998
+718,Amfenac,Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1,-4.52
+719,Levofloxacin,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,-4.5500002
+720,Paraoxon,CCOP(=O)(OCC)Oc1ccc(N(O)O)cc1,-4.6900001
+721,Sulfasalamide,NC(=O)Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,-5.7088718
+722,Amlodipine,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl,-4.670000099999998
+723,Alfuzosin,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC,-5.6399999
+724,Dronedarone,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,-4.52
+725,Trimethobenzamide,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,-4.96
+726,Desloratadine,Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,-4.059999899999998
+727,Xaliproden (SR57746),FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccccc4c3)CC2)c1,-4.73
+728,Setrobuvir (ANA598),CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N/C(=C1\C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2,-5.8899999
+729,corticosterone,C[C@]12C[C@@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)CO,-4.4850001
+730,cymarin,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,-5.6999998
+731,daidzin ,O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12,-6.3600001
+732,desoxycarticosterone,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO,-4.670000099999998
+733,"(2E,9Z)-N-(2-methylbutyl)pentadeca-2,9-diene-12,14-diynamide",C#CC#CC/C=C\CCCCC/C=C/C(=O)NCC(C)CC,-4.4299998
+734,EACV,C=C1NC(N)=Nc2c1ncn2COCCOC(=O)CC[C@@H](N)C(=O)O,-5.8099999
+735,5-aminolevulinic acid,NCC(=O)CCC(=O)O,-5.3400002
+736,EF5289,CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OCOC(=O)C(C)(C)C)CC3)CC2=O)cc1,-4.2600002
+737,enalapril,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,-5.6719999
+738,ganciclovir,Nc1nc(=O)c2ncn(COC(CO)CO)c2[nH]1,-6.369999900000002
+739,hexapeptide 04,C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O,-5.8200002
+740,hexapeptide 15,C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC1=O,-5.8200002
+741,hexapeptide 16,C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O,-5.3000002
+742,hexapeptide 19,C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O,-5.8200002
+743,hexapeptide 43,C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC1=O,-5.8200002
+744,hexapeptide 51,C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C1=O,-5.3000002
+745,indobufen,CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,-4.3899999
+746,IRR ,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,-6.54
+747,isovitexin ,O=c1cc(-c2ccc(O)cc2)oc2cc([O-])c(C3OC(CO)C(O)C(O)C3O)c(O)c12,-6.1999998
+748,kaempferide ,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1,-5.1900001
+749,LEF553,N=C(N)NCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,-7.7600002
+750,LY366092,CNC(=O)/C=C(/c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1)c1ccccc1-c1cccc2ccccc12,-4.0300002
+751,methanol,CO,-4.4899998
+752,N-acetyl-tryptophanamide,CC(=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12,-5.619999900000002
+753,neolignan smi06,C=CCc1cc(OC)c(OC(C)C(OC(C)=O)c2ccc(OC)c(OC)c2)c(OC)c1,-4.5900002
+754,neolignan smi07,C=CCc1cc(OC)c(OC(C)C(O)c2ccc(OC)c(OC)c2)c(OC)c1,-4.619999900000002
+755,neolignan smi10,C=CCc1cc(OC)c(OC(C)C(O)c2cc(O)cc(OC)c2)c(OC)c1,-4.6500001
+756,nitrendipine,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,-4.8499999
+757,omeprazole,COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1,-4.1700001
+758,ouabain,C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O,-7.23
+759,PNU200603,N=C(N)c1ccc2[nH]c(-c3ccccn3)nc2c1,-6.4699998
+760,quercitrin ,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,-6.0999999
+761,saquinavir,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,-6.2600002
+762,SB209670,CCCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCC(=O)O)[C@H](C(=O)O)C2,-5.23
+763,SDZ-RAD,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC3[C@H](C[C@@H]4CC[C@@H](OCCO)[C@H](OC)C4)[C@H](CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)CC[C@H](C)/C=C/C=C/C=C/1C)OC(=O)[C@H]32,-4.630000099999998
+764,sulfamethoxazole,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,-4.880000099999998
+765,betazolol,CC(C)NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1,-4.8099999
+766,betazolol ester,CC(C)NC[C@H](COc1ccc(CCOCC2CC2)cc1)OC(=O)C1CC1,-4.52
+767,caffeine,Cn1c(=O)c2c(ncn2C)n(C)c1=O,-4.3400002
+768,4,CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1,-4.9586072
+769,74,Cn1nnnc1-c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1,-5.6989698
+770,Verapamil,COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,-4.961279900000001
+771,2j,C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)cc(Cl)c2-c2nnn(C)n2)cc1F,-4.5528421
+772,2f,COC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1,-4.7447276
+773,2g,COC(=O)c1c(F)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1,-4.5686364
+774,31,CNCc1cnc(C)cc1Oc1ccccc1Oc1ccccc1,-4.8399267
+775,943-Ketotifen fumarate (38),CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,-3.9546771
+776,882-13i,C[C@@H]1O[C@@H](c2ccc(N(O)O)cc2)OC[C@H]1NC(=O)Cc1ccccc1,-4.9846401
+777,061-Amiloride,NC(N)=NC(=O)c1nc(Cl)c(N)nc1N,-5.5642352
+778,187-Saquinavir,CC(C)(C)NC(=O)[C@H]1C[C@H]2CCCC[C@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,-5.8616972
+779,Acyclovir,Nc1nc(=O)c2ncn(COCCO)c2[nH]1,-5.9899998
+780,Atropine,CN1[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2,-4.7016673
+781,Bendroflumethiazide,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,-5.8899999
+782,Cisapride,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC,-4.52
+783,Cymarin,COC1CC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)OC(C)C1O,-5.579999900000002
+784,Diphenhydramine,CN(C)CCOC(c1ccccc1)c1ccccc1,-4.27
+785,Erlotinib,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,-4.4699998
+786,Furazolidone,O=C1OCCN1/N=C/c1ccc(N(O)O)o1,-4.9899998
+787,Gefitinib,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,-4.48
+788,Ketoconazole,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,-4.7538648
+789,Ketotifen,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,-4.9499998
+790,Methadone,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,-4.6599998
+791,Methyldopa,C[C@@](N)(Cc1ccc(O)c(O)c1)C(=O)O,-6.619894
+792,Scopolamine,CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,-4.724059099999999
+793,Talinolol,CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1,-4.9684534000000005
+794,Terfenadine,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,-5.2600002
+795,Viloxazine,CCOc1ccccc1OCC1CNCCO1,-4.3899999
+796,"Maraviroc (UK-427,857)",Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,-6.0
+797,Rhodamine 123 (Rho 123),COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc(N)ccc12,-5.9411516
+798,N-Acetyl-D-leucyl-D-phenylalanine N-Methylamide (4),CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(C)=O,-5.2142239
+799,N-Acetylglycine Phenethylamide (7),CC(=O)NCC(=O)NCCc1ccccc1,-4.6597776
+800,N-Acetyl-D-valine Phenethylamide (9a),CC(=O)N[C@@H](C(=O)NCCc1ccccc1)C(C)C,-4.4610906
+801,10,N=C(N)c1cccc(CC(CC(=O)N2CCNCC2)NS(=O)(=O)c2ccc3ccccc3c2)c1,-7.0312262
+802,Corticosterone,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO,-4.3887606
+803,Sucrose,OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,-5.9186072
+804,Doxorubicin,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1,-6.5900002
+805,Propranolol ester,CC(C)NCC(COc1cccc2ccccc12)OC(=O)C1CC1,-4.1608586
+806,Proscillaridin,CC1OC(O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)C(O)C(O)C1O,-6.2299852
+807,Dexamethasone-?-D-glucuronide,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC1O[C@@H](CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O,-5.9796510000000005
+808,U-84656 (IV),CNC(=O)[C@@H]1Cc2cn(cn2)CC(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N1C,-5.8998151
+809,Ac-D-phe3-NH2,CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,-5.764868700000001
+810,PNU200648,Cc1ccnc2nc(Cc3nc4ccc(C(=N)N)cc4[nH]3)[nH]c12,-7.0478787
+811,PNU200681,Cc1ccnc2[nH]c(Cc3nc4ccc(/C(N)=N\O)cc4[nH]3)nc12,-6.6994848
+812,PNU-179450,CCC(=O)NC[C@H]1CN(c2ccc(-c3nncs3)c(F)c2)C(=O)O1,-4.4308991
+813,PNU-182347,CC(=S)NC[C@H]1CN(c2ccc(-c3nnc(CN)s3)c(F)c2)C(=O)O1,-4.8219547
+814,PNU-179397,CCC(=O)NC[C@H]1CN(c2ccc(-n3cc(C#N)cn3)c(F)c2)C(=O)O1,-4.3099999
+815,PNU-182945,CNCc1nnc(-c2ccc(N3C[C@H](CNC(C)=S)OC3=O)cc2F)s1,-4.769775900000001
+816,PNU-241028,CC(=S)NC[C@H]1CN(c2ccc(-c3nnc(CNS(C)(=O)=O)s3)c(F)c2)C(=O)O1,-5.619894
+817,NK1NK2 analogue 104 (15f),COc1cc(C(=O)N2CC[C@](CCN3CCC(C(=O)N4CCN(C)CC4)(c4cccnc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC,-5.1382737
+818,341908,CC(C)NS(=O)(=O)n1c(N)nc2ccc(C(C(N)=O)c3cccc(F)c3)cc21,-4.331273599999999
+819,"UK 224,671",NS(=O)(=O)N1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1,-5.8969545
+820,5'-L-glycyl-L-leucyl-floxuridine,CC(C)CC(NC(=O)CN)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O,-5.2006745
+821,N-[5-[(4-Dimethylaminobenzoyl)amino]pentyl]-2-mercaptoacetamide (S2),CN(C)c1ccc(C(=O)NCCCCCNC(=O)CS)cc1,-5.1324477
+822,Vorinostat (SAHA-suberoylanilide hydroxamic acid),O=C(CCCCCCC(=O)Nc1ccccc1)NO,-5.629466099999999
+823,2,CCCCCCC(N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,-5.4504986
+824,11,CCCCCCC(N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1O[C@H](C(N)=O)[C@@H](O)C(O)C1O,-5.79
+825,13,Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,-6.2987847000000015
+826,Sulfanilic acid,Nc1ccc(S(=O)(=O)O)cc1,-5.4299998
+827,PB-43,Cn1cncc1CN1CC(N(CCn2cccc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21,-4.9099998
+828,PB-102,CC(C)COC(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1,-5.1224694
+829,MEN14970,O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1ccc(-c2ccccc2)s1,-4.9309068
+830,-,O=Cc1ccncc1,-4.180557299999999
+831,-,Oc1ccncc1,-4.1089525
+832,-,c1ccc(Cc2ccncc2)cc1,-3.9978395
+833,-,Fc1ccncc1,-3.8897052
+834,3'-Cl BZT,CN1C2CC[C@@H]1CC(OC(c1ccccc1)c1cccc(Cl)c1)C2,-4.662271
+835,"7,4'-DMF",COc1ccc(-c2cc(=O)c3ccc(OC)cc3o2)cc1,-4.6010299
+836,12g,Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1,-5.5514212
+837,"(2E,4Z,8Z)-N-isobutyldodeca-2,4,10-triene-8 -ynamide (4) mw = 245",C/C=C/C#CCC/C=C\C=C\C(=O)NCC(C)C,-4.0
+838,"2',3'-dideoxyinosine (ddI)",OC[C@@H]1CC[C@H](n2cnc3c(O)ncnc32)O1,-5.6708102
+839,Val-ACV,CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21,-5.6697760000000015
+840,CF 1526 (p-OMe),COC(=O)C(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(OC)cc1,-5.9819288
+841,S-nitrosylated captopril (CapNO),C[C@H](CSN=O)C(=O)N1CCC[C@@H]1C(=O)O,-4.5
+842,13,CCOC(=O)c1ccc2c(C(C(=O)NS(=O)(=O)c3ccc(C)cc3OC)c3ccc4c(c3)OCO4)cn(C)c2c1,-4.6994848
+843,ME3229,CCCCOC(=O)COc1ccc(C(=O)CNC(=O)c2cc3c(s2)CCNC3)cc1OCC(=O)OCCCC,-5.1011863
+844,10b,CC(C)(NC(=O)c1cc2ccccc2s1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1,-5.3289509000000015
+845,25c,CN1CCN(C(=O)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCCC2)CC1,-5.6994848
+846,25e,O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1,-5.5693183
+847,30d,O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1,-5.7979398
+848,21b,CC1CN(CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCCC2)CC(C)N1,-5.9593034000000005
+849,20E 22-methyl ether (4),CO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C,-4.79
+850,PoA 2-methyl ether (16),CO[C@H]1C[C@]2(C)C3CC[C@]4(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)C)CC[C@@]4(O)C3=CC(=O)[C@@H]2C[C@H]1O,-4.6999998
+851,PoA 3.22-dimethyl ether (20),CO[C@@H]1C[C@H]2C(=O)C=C3C(CC[C@]4(C)[C@@H]([C@@](C)(O)[C@@H](CCC(C)C)OC)CC[C@@]34O)[C@]2(C)C[C@@H]1O,-4.5380535
+852,Ponasterone A (26),CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C,-4.7199998
+853,Ergonovine,CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,-5.1684265
+854,Folinic acid,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2C=O,-7.5214391
+855,Liquiritigenin (LG),O=C1CC(c2ccc(O)cc2)Oc2cc(O)ccc21,-4.8000002
+856,Ginsenoside Rg1 (Rg1),CC(C)=CCC[C@](C)(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,-6.5883503
+857,Berberrubine (BRB),COc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2,-4.8815303
+858,Ajmalicine (AMC),COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]12,-4.8187928
+859,Ajmaline (AML),CC[C@H]1[C@@H]2C[C@@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2[C@@H]5O)N3[C@@H]1O,-4.9387093
+860,Beta-colubrine (Col),COc1ccc2c(c1)[C@]13CCN4CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@@H]6[C@@H]5C[C@@H]43,-4.5717444
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+905,Capric acid (decanoic acid),CCCCCCCCCC(=O)O,-4.6799998
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+909,Cycloheximide,C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1,-4.8400002

tdc_caco2_wang_splits.json

@@ -0,0 +1 @@
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