diff --git "a/drug_nodes.csv" "b/drug_nodes.csv"
deleted file mode 100644--- "a/drug_nodes.csv"
+++ /dev/null
@@ -1,3128 +0,0 @@
-drug_internal_id,drug_id,drug_name,smile
-111185,CHEMBL1000,CETIRIZINE,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
-165474,CHEMBL100116,PENTAZOCINE,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C
-111482,CHEMBL1002,LEVOSALBUTAMOL,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
-111491,CHEMBL1003,CLAVULANATE POTASSIUM,O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.[K+]
-111498,CHEMBL1004,DOXYLAMINE,CN(C)CCOC(C)(c1ccccc1)c1ccccn1
-111871,CHEMBL1005,REMIFENTANIL,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1
-112480,CHEMBL1006,AMIFOSTINE,NCCCNCCSP(=O)(O)O
-112651,CHEMBL1008,BEPRIDIL,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
-112655,CHEMBL1009,LEVODOPA,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
-12417,CHEMBL101,PHENYLBUTAZONE,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
-112665,CHEMBL1010,CEFOTAXIME SODIUM,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1.[Na+]
-114480,CHEMBL1013,LORACARBEF ANHYDROUS,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1
-116349,CHEMBL1014,CANDESARTAN CILEXETIL,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
-116659,CHEMBL1015,EVANS BLUE FREE ACID,Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
-116949,CHEMBL1017,TELMISARTAN,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
-117108,CHEMBL1018,DIENESTROL,C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1
-118617,CHEMBL1020,TOLMETIN,Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1
-119162,CHEMBL1021,NEPAFENAC,NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N
-119498,CHEMBL1023,BEXAROTENE,C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
-119640,CHEMBL1024,IFOSFAMIDE,O=P1(NCCCl)OCCCN1CCCl
-119717,CHEMBL1025,ISOFLUROPHATE,CC(C)OP(=O)(F)OC(C)C
-121124,CHEMBL1026,FENOLDOPAM MESYLATE,CS(=O)(=O)O.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
-122170,CHEMBL1027,TIAGABINE,Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
-122901,CHEMBL1029,MIGLUSTAT,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
-12825,CHEMBL103,PROGESTERONE,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
-123693,CHEMBL1034,DICLOFENAC SODIUM,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
-123976,CHEMBL1037,GUANADREL,N=C(N)NCC1COC2(CCCCC2)O1
-13494,CHEMBL104,CLOTRIMAZOLE,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
-125261,CHEMBL1040,CALCIFEDIOL ANHYDROUS,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12
-125294,CHEMBL1042,CHOLECALCIFEROL,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
-126356,CHEMBL1043,DAPSONE,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
-127755,CHEMBL1046,AMINOCAPROIC ACID,NCCCCCC(=O)O
-13590,CHEMBL105,MITOMYCIN,CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12
-132003,CHEMBL1051,LATANOPROST,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
-134100,CHEMBL1054,TRICHLORMETHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
-134333,CHEMBL1055,CHLORTHALIDONE,NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
-134966,CHEMBL1057,FLUORESCEIN,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
-136161,CHEMBL1059,PREGABALIN,CC(C)C[C@H](CN)CC(=O)O
-13758,CHEMBL106,FLUCONAZOLE,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
-136282,CHEMBL1060,"SODIUM PHOSPHATE, DIBASIC, ANHYDROUS",O=P([O-])([O-])O.[Na+].[Na+]
-176495,CHEMBL106258,AMINOREX,NC1=NCC(c2ccccc2)O1
-138562,CHEMBL1064,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
-138605,CHEMBL1065,METHYSERGIDE,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
-139014,CHEMBL1068,OXCARBAZEPINE,NC(=O)N1c2ccccc2CC(=O)c2ccccc21
-139045,CHEMBL1069,VALSARTAN,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C
-14440,CHEMBL107,COLCHICINE,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
-139210,CHEMBL1070,NABUMETONE,COc1ccc2cc(CCC(C)=O)ccc2c1
-139225,CHEMBL1071,OXAPROZIN,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
-139281,CHEMBL1072,BUMETANIDE,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
-139286,CHEMBL1073,GLIPIZIDE,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
-139866,CHEMBL1075,MORICIZINE,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2
-614499,CHEMBL1076903,VARENICLINE,c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
-140107,CHEMBL1077,BROMFENAC,Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
-618203,CHEMBL1077896,ROPIVACAINE,CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
-617563,CHEMBL1078178,MOMELOTINIB,N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
-140117,CHEMBL1079,TIZANIDINE,Clc1ccc2nsnc2c1NC1=NCCN1
-611679,CHEMBL1079604,METAXALONE,Cc1cc(C)cc(OCC2CNC(=O)O2)c1
-611647,CHEMBL1079742,ERLOTINIB HYDROCHLORIDE,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cl
-15086,CHEMBL108,CARBAMAZEPINE,NC(=O)N1c2ccccc2C=Cc2ccccc21
-143284,CHEMBL1082,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
-630886,CHEMBL1082407,ENZALUTAMIDE,CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
-631502,CHEMBL1082607,SALMETEROL XINAFOATE,O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
-630396,CHEMBL1083385,CLOPIDOGREL BISULFATE,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O=S(=O)(O)O
-630322,CHEMBL1083659,SUVOREXANT,Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
-630439,CHEMBL1083993,AMIODARONE HYDROCHLORIDE,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
-631810,CHEMBL1084172,VILANTEROL TRIFENATATE,O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O
-147927,CHEMBL1085,ACETOPHENAZINE,CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
-178495,CHEMBL108545,METHYL SALICYLATE,COC(=O)c1ccccc1O
-147956,CHEMBL1086,DIBUCAINE,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
-630539,CHEMBL1086440,TRICLABENDAZOLE,CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1
-147981,CHEMBL1087,MEPIVACAINE,Cc1cccc(C)c1NC(=O)C1CCCCN1C
-8209,CHEMBL10878,AGOMELATINE,COc1ccc2cccc(CCNC(C)=O)c2c1
-148004,CHEMBL1088,MESORIDAZINE,CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
-148018,CHEMBL1089,PHENELZINE,NNCCc1ccccc1
-621308,CHEMBL1089221,BENDAZAC,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12
-622408,CHEMBL1089318,OPICAPONE,Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1
-622436,CHEMBL1089641,TRYPAN BLUE FREE ACID,Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O
-15217,CHEMBL109,VALPROIC ACID,CCCC(CCC)C(=O)O
-149095,CHEMBL1090,VIDARABINE,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
-150313,CHEMBL1091,HYDROCORTISONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
-624012,CHEMBL1091250,INDIGOTINDISULFONATE,O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21
-150389,CHEMBL1092,TRIHEXYPHENIDYL HYDROCHLORIDE,Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
-150423,CHEMBL1093,ARTICAINE,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC
-150451,CHEMBL1094,FELBAMATE,NC(=O)OCC(COC(N)=O)c1ccccc1
-624225,CHEMBL1094636,NIRAPARIB,NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12
-624172,CHEMBL1094966,PIRBUTEROL,CC(C)(C)NCC(O)c1ccc(O)c(CO)n1
-150452,CHEMBL1095,ETHOTOIN,CCN1C(=O)NC(c2ccccc2)C1=O
-626453,CHEMBL1095097,EPLERENONE,COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13
-624251,CHEMBL1095292,BRETYLIUM TOSYLATE,CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1
-625589,CHEMBL1095777,INDACATEROL,CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
-624296,CHEMBL1095930,CEFUROXIME AXETIL,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1
-150549,CHEMBL1096,AMLEXANOX,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
-628156,CHEMBL1096146,PONESIMOD,CCC/N=C1\S/C(=C\c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C
-624125,CHEMBL1096562,METHYL AMINOLEVULINATE,COC(=O)CCC(=O)CN
-624161,CHEMBL1096882,FLUDARABINE PHOSPHATE,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
-624185,CHEMBL1096885,VALRUBICIN,CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O
-626138,CHEMBL1097279,CANGRELOR TETRASODIUM,CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
-624171,CHEMBL1097620,IOTHALAMATE SODIUM,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Na+]
-150882,CHEMBL1098,BUPIVACAINE,CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
-624467,CHEMBL1098319,2-MERCAPTOETHANESULFONIC ACID,O=S(=O)(O)CCS
-627419,CHEMBL1098659,WATER,O
-605,CHEMBL11,IMIPRAMINE,CN(C)CCCN1c2ccccc2CCc2ccccc21
-15890,CHEMBL110,BENZNIDAZOLE,O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
-150989,CHEMBL1100,PARAMETHADIONE,CCC1(C)OC(=O)N(C)C1=O
-151063,CHEMBL1101,BIPERIDEN,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
-151300,CHEMBL1102,GLUTETHIMIDE,CCC1(c2ccccc2)CCC(=O)NC1=O
-151310,CHEMBL1103,FURAZOLIDONE,O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1
-151408,CHEMBL1104,EDROPHONIUM,CC[N+](C)(C)c1cccc(O)c1
-178290,CHEMBL110458,MIGALASTAT,OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
-152610,CHEMBL1106,EPINASTINE,NC1=NCC2c3ccccc3Cc3ccccc3N12
-182928,CHEMBL110691,CHLORMADINONE ACETATE,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
-152728,CHEMBL1107,HALOFANTRINE,CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12
-152751,CHEMBL1108,DROPERIDOL,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
-153330,CHEMBL1109,SULFAPHENAZOLE,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
-16088,CHEMBL111,RIMONABANT,Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
-153342,CHEMBL1110,ALOSETRON,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O
-154051,CHEMBL1111,AMBRISENTAN,COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
-155006,CHEMBL1112,ARIPIPRAZOLE,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
-155045,CHEMBL1113,AMOXAPINE,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
-157330,CHEMBL1115,PYRIDOSTIGMINE,CN(C)C(=O)Oc1ccc[n+](C)c1
-158276,CHEMBL1116,RALOXIFENE HYDROCHLORIDE,Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
-158277,CHEMBL1117,IDARUBICIN,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
-161281,CHEMBL1118,DESVENLAFAXINE,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1
-16450,CHEMBL112,ACETAMINOPHEN,CC(=O)Nc1ccc(O)cc1
-165774,CHEMBL1123,DICYCLOMINE,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
-167260,CHEMBL1126,PENICILLIN G SODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
-167875,CHEMBL1128,EDROPHONIUM CHLORIDE,CC[N+](C)(C)c1cccc(O)c1.[Cl-]
-169321,CHEMBL1129,TRIFLURIDINE,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F
-16485,CHEMBL113,CAFFEINE,Cn1c(=O)c2c(ncn2C)n(C)c1=O
-169652,CHEMBL1131,ACITRETIN,COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C
-184737,CHEMBL113178,SELENOMETHIONINE,C[Se]CC[C@H](N)C(=O)O
-170395,CHEMBL1133,OXYBUTYNIN CHLORIDE,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl
-171062,CHEMBL1134,DECAMETHONIUM BROMIDE,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-]
-171587,CHEMBL1136,TELITHROMYCIN,CC[C@H]1OC(=O)[C@H](C)C(=O)[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]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
-175106,CHEMBL1138,EZETIMIBE,O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
-175331,CHEMBL1139,EPOPROSTENOL,CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)O[C@H]2C[C@H]1O
-17169,CHEMBL114,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
-175447,CHEMBL1140,NIACINAMIDE,NC(=O)c1cccnc1
-178545,CHEMBL1141,POTASSIUM IODIDE,[I-].[K+]
-178796,CHEMBL1144,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
-180329,CHEMBL1148,TORSEMIDE,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1
-181939,CHEMBL1149,LEVOCARNITINE,C[N+](C)(C)C[C@H](O)CC(=O)[O-]
-17170,CHEMBL115,INDINAVIR ANHYDROUS,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
-182546,CHEMBL1152,PREDNISOLONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
-187515,CHEMBL1159,PINACIDIL ANHYDROUS,CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C
-641189,CHEMBL1159650,CLOBETASOL PROPIONATE,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
-17347,CHEMBL116,AMPRENAVIR,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
-642358,CHEMBL1160819,"AMMONIA SOLUTION, STRONG",N
-187696,CHEMBL1161,MOMETASONE FUROATE,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl
-643220,CHEMBL1161681,NITROUS ACID,O=NO
-187962,CHEMBL1162,NORETHINDRONE,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
-188196,CHEMBL1163,ATAZANAVIR,COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
-647206,CHEMBL1164729,FEBUXOSTAT,Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
-188707,CHEMBL1165,MOEXIPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O
-646449,CHEMBL1165268,IODIPAMIDE,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
-644928,CHEMBL1165342,VINCAMINE,CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
-188815,CHEMBL1166,ARGATROBAN,CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1
-9623,CHEMBL11662,OZAGREL,O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1
-189099,CHEMBL1167,SPECTINOMYCIN,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O
-189203,CHEMBL1168,RAMIPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
-190484,CHEMBL1169,AMINOSALICYLIC ACID,Nc1ccc(C(=O)O)c(O)c1
-190629,CHEMBL1170,TESTOSTERONE PROPIONATE,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
-649637,CHEMBL1171837,PONATINIB,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
-191342,CHEMBL1172,DESLORATADINE,Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1
-191172,CHEMBL117287,PRUCALOPRIDE,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1
-651088,CHEMBL1173055,RUCAPARIB,CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
-650126,CHEMBL1173655,AFATINIB,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
-192908,CHEMBL1175,DULOXETINE,CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
-193096,CHEMBL1177,PEMOLINE,NC1=NC(=O)C(c2ccccc2)O1
-193281,CHEMBL117785,TETRABENAZINE,COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2
-652997,CHEMBL1179047,CHLOROPROCAINE,CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
-18694,CHEMBL118,CELECOXIB,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
-654675,CHEMBL1180725,PROPANTHELINE,CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C
-656783,CHEMBL1182833,MIVACURIUM,COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2
-657299,CHEMBL1183349,ISAVUCONAZONIUM,CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1
-657667,CHEMBL1183717,ALMITRINE,C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
-195974,CHEMBL1184,ACETYLCHOLINE CHLORIDE,CC(=O)OCC[N+](C)(C)C.[Cl-]
-658310,CHEMBL1184360,DIAMTHAZOLE,CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1
-196215,CHEMBL1185,ZOLMITRIPTAN,CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12
-659518,CHEMBL1185568,DITHIAZANINE,CCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21
-660529,CHEMBL1186579,METHYLNALTREXONE,C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
-660560,CHEMBL1186610,ANISOTROPINE,CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C
-199357,CHEMBL1187,PHOSPHORIC ACID,O=P(O)(O)O
-661783,CHEMBL1187833,UMECLIDINIUM,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2
-663382,CHEMBL1189432,OLOPATADINE,CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21
-663629,CHEMBL1189679,PALONOSETRON,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
-19101,CHEMBL119,TRIMETREXATE,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
-203048,CHEMBL1190,DECAMETHONIUM,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
-204115,CHEMBL1191,SULFAMETHIZOLE,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
-208661,CHEMBL1193,PHENIRAMINE,CN(C)CCC(c1ccccc1)c1ccccn1
-208749,CHEMBL1194,PRILOCAINE,CCCNC(C)C(=O)Nc1ccccc1C
-668275,CHEMBL1194325,ACLIDINIUM,O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1
-668616,CHEMBL1194666,DIETHYLPROPION,CCN(CC)C(C)C(=O)c1ccccc1
-208978,CHEMBL1195,PROPOXYCAINE,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC
-209007,CHEMBL1196,PROPARACAINE,CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N
-209162,CHEMBL1197,HEXYLCAINE,CC(CNC1CCCCC1)OC(=O)c1ccccc1
-209224,CHEMBL1198,PRAMOXINE,CCCCOc1ccc(OCCCN2CCOCC2)cc1
-672807,CHEMBL1198857,VILANTEROL,OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O
-673030,CHEMBL1199080,BRETYLIUM,CC[N+](C)(C)Cc1ccccc1Br
-673274,CHEMBL1199324,FOSAPREPITANT,C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
-721,CHEMBL12,DIAZEPAM,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
-209594,CHEMBL1200,BENOXINATE,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N
-674272,CHEMBL1200321,SULFISOXAZOLE DIOLAMINE,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C.OCCNCCO
-674273,CHEMBL1200322,ESCITALOPRAM OXALATE,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O
-674274,CHEMBL1200323,LABETALOL HYDROCHLORIDE,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1.Cl
-674277,CHEMBL1200326,NICARDIPINE HYDROCHLORIDE,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl
-674279,CHEMBL1200328,DULOXETINE HYDROCHLORIDE,CNCC[C@H](Oc1cccc2ccccc12)c1cccs1.Cl
-674280,CHEMBL1200329,TIZANIDINE HYDROCHLORIDE,Cl.Clc1ccc2nsnc2c1NC1=NCCN1
-674281,CHEMBL1200330,PILOCARPINE HYDROCHLORIDE,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.Cl
-674282,CHEMBL1200331,FOSFOMYCIN TROMETHAMINE,C[C@@H]1O[C@@H]1P(=O)(O)O.NC(CO)(CO)CO
-674283,CHEMBL1200332,PROTRIPTYLINE HYDROCHLORIDE,CNCCCC1c2ccccc2C=Cc2ccccc21.Cl
-674285,CHEMBL1200334,MORICIZINE HYDROCHLORIDE,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2.Cl
-674286,CHEMBL1200335,TESTOSTERONE ENANTHATE,CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
-674289,CHEMBL1200338,PINACIDIL,CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C.O
-674290,CHEMBL1200339,PHENYLEPHRINE HYDROCHLORIDE,CNC[C@H](O)c1cccc(O)c1.Cl
-674291,CHEMBL1200340,OSELTAMIVIR PHOSPHATE,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1.O=P(O)(O)O
-674292,CHEMBL1200341,INDECAINIDE HYDROCHLORIDE,CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21.Cl
-674293,CHEMBL1200342,PARAMETHASONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
-674294,CHEMBL1200343,PERINDOPRIL ERBUMINE,CC(C)(C)N.CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC
-674296,CHEMBL1200345,SODIUM SUCCINATE,O=C([O-])CCC(=O)O.[Na+]
-674298,CHEMBL1200347,ISOPROPAMIDE IODIDE,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C.[I-]
-674299,CHEMBL1200348,SULCONAZOLE NITRATE,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O
-674301,CHEMBL1200350,IODIPAMIDE SODIUM,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I)Nc1c(I)cc(I)c(C(=O)[O-])c1I.[Na+].[Na+]
-674302,CHEMBL1200351,SULFADIAZINE SODIUM,Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Na+]
-674304,CHEMBL1200353,MEGLUMINE METRIZOATE,CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
-674305,CHEMBL1200354,SODIUM TETRADECYL SULFATE,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+]
-674307,CHEMBL1200356,CYCLACILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O
-674308,CHEMBL1200357,MOXALACTAM DISODIUM,CO[C@@]1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21.[Na+].[Na+]
-674309,CHEMBL1200358,SODIUM PHENYLACETATE,O=C([O-])Cc1ccccc1.[Na+]
-674310,CHEMBL1200359,SULFAMETER,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1
-674311,CHEMBL1200360,IOFETAMINE HYDROCHLORIDE I 123,CC(C)NC(C)Cc1ccc([123I])cc1.Cl
-674316,CHEMBL1200365,AMINOHIPPURATE SODIUM,Nc1ccc(C(=O)NCC(=O)[O-])cc1.[Na+]
-674317,CHEMBL1200366,CEPHALEXIN HYDROCHLORIDE,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1.Cl.O
-674318,CHEMBL1200367,ECHOTHIOPHATE IODIDE,CCOP(=O)(OCC)SCC[N+](C)(C)C.[I-]
-674319,CHEMBL1200368,BENTIROMIDE,O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1
-674321,CHEMBL1200370,BENZOYL PEROXIDE,O=C(OOC(=O)c1ccccc1)c1ccccc1
-674325,CHEMBL1200374,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
-674326,CHEMBL1200375,EDETATE CALCIUM DISODIUM ANHYDROUS,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+]
-674327,CHEMBL1200376,BETAMETHASONE BENZOATE,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(OC(=O)c1ccccc1)C(=O)CO
-674328,CHEMBL1200377,AMPHETAMINE ASPARTATE,CC(N)Cc1ccccc1.NC(CC(=O)O)C(=O)O
-674330,CHEMBL1200379,APRACLONIDINE HYDROCHLORIDE,Cl.Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1
-674331,CHEMBL1200380,ACYCLOVIR SODIUM,Nc1nc([O-])c2ncn(COCCO)c2n1.[Na+]
-674332,CHEMBL1200381,ARGININE HYDROCHLORIDE,Cl.N=C(N)NCCC[C@H](N)C(=O)O
-674333,CHEMBL1200382,BEPRIDIL HYDROCHLORIDE,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.Cl.O
-674334,CHEMBL1200383,BENZTROPINE MESYLATE,CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O
-674335,CHEMBL1200384,BETAMETHASONE DIPROPIONATE,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
-674336,CHEMBL1200385,ARBUTAMINE HYDROCHLORIDE,Cl.Oc1ccc(CCCCNC[C@H](O)c2ccc(O)c(O)c2)cc1
-674337,CHEMBL1200386,PREDNICARBATE,CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
-674338,CHEMBL1200387,AMPHETAMINE ADIPATE,CC(N)Cc1ccccc1.O=C(O)CCCCC(=O)O
-674339,CHEMBL1200388,CLOXACILLIN SODIUM,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+]
-674340,CHEMBL1200389,BRIMONIDINE TARTRATE,Brc1c(NC2=NCCN2)ccc2nccnc12.O=C(O)[C@H](O)[C@@H](O)C(=O)O
-674342,CHEMBL1200391,TROMETHAMINE,NC(CO)(CO)CO
-674343,CHEMBL1200392,DOXYLAMINE SUCCINATE,CN(C)CCOC(C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O
-674344,CHEMBL1200393,GREPAFLOXACIN HYDROCHLORIDE,Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1.Cl
-674346,CHEMBL1200395,ORPHENADRINE CITRATE,Cc1ccccc1C(OCCN(C)C)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
-674347,CHEMBL1200396,BUPIVACAINE HYDROCHLORIDE,CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C.Cl
-674348,CHEMBL1200397,BUTENAFINE HYDROCHLORIDE,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12.Cl
-674349,CHEMBL1200398,BUTOCONAZOLE NITRATE,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1.O=[N+]([O-])O
-674350,CHEMBL1200399,BUSPIRONE HYDROCHLORIDE,Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
-674351,CHEMBL1200400,AZATHIOPRINE SODIUM,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[n-]c12.[Na+]
-674353,CHEMBL1200402,AMLODIPINE BESYLATE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1
-674356,CHEMBL1200405,BITOLTEROL MESYLATE,CS(=O)(=O)O.Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1
-674357,CHEMBL1200406,DIMENHYDRINATE,CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O
-674360,CHEMBL1200409,LIDOCAINE HYDROCHLORIDE,CCN(CC)CC(=O)Nc1c(C)cccc1C.Cl.O
-674361,CHEMBL1200410,PROCARBAZINE HYDROCHLORIDE,CNNCc1ccc(C(=O)NC(C)C)cc1.Cl
-674362,CHEMBL1200411,ROPINIROLE HYDROCHLORIDE,CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl
-674363,CHEMBL1200412,NANDROLONE PHENPROPIONATE,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1
-674364,CHEMBL1200413,TETRAHYDROZOLINE HYDROCHLORIDE,Cl.c1ccc2c(c1)CCCC2C1=NCCN1
-674369,CHEMBL1200418,DOBUTAMINE HYDROCHLORIDE,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.Cl
-674370,CHEMBL1200419,MOLINDONE HYDROCHLORIDE,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2.Cl
-674371,CHEMBL1200420,MIDAZOLAM HYDROCHLORIDE,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.Cl
-674374,CHEMBL1200423,METRIZOATE SODIUM,CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.[Na+]
-674375,CHEMBL1200424,PENTETATE ZINC TRISODIUM,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Zn+2]
-674376,CHEMBL1200425,PARGYLINE HYDROCHLORIDE,C#CCN(C)Cc1ccccc1.Cl
-674377,CHEMBL1200426,METHIXENE HYDROCHLORIDE,CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1.Cl.O
-674381,CHEMBL1200430,ESTRADIOL ACETATE,CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
-674383,CHEMBL1200432,METHYLDOPATE HYDROCHLORIDE,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1.Cl
-674385,CHEMBL1200434,OXTRIPHYLLINE,C[N+](C)(C)CCO.Cn1c(=O)c2[n-]cnc2n(C)c1=O
-674387,CHEMBL1200436,OXANDROLONE,C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
-674388,CHEMBL1200437,QUINIDINE GLUCONATE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
-674389,CHEMBL1200438,TIOCONAZOLE,Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1
-674390,CHEMBL1200439,IODOHIPPURATE SODIUM I 123,O=C([O-])CNC(=O)c1ccccc1[123I].[Na+]
-674391,CHEMBL1200440,MEPIVACAINE HYDROCHLORIDE,Cc1cccc(C)c1NC(=O)C1CCCCN1C.Cl
-674395,CHEMBL1200444,PIRBUTEROL ACETATE,CC(=O)O.CC(C)(C)NCC(O)c1ccc(O)c(CO)n1
-674397,CHEMBL1200446,TRIPELENNAMINE HYDROCHLORIDE,CN(C)CCN(Cc1ccccc1)c1ccccn1.Cl
-674399,CHEMBL1200448,TILUDRONATE DISODIUM,O=P([O-])(O)C(Sc1ccc(Cl)cc1)P(=O)([O-])O.[Na+].[Na+]
-674400,CHEMBL1200449,TRIAMCINOLONE DIACETATE,CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
-674404,CHEMBL1200453,DOCOSANOL,CCCCCCCCCCCCCCCCCCCCCCO
-674405,CHEMBL1200454,VALGANCICLOVIR HYDROCHLORIDE,CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)nc(N)[nH]c21.Cl
-674406,CHEMBL1200455,IOHEXOL,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
-674409,CHEMBL1200458,POTASSIUM CITRATE ANHYDROUS,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[K+].[K+].[K+]
-674410,CHEMBL1200459,"POTASSIUM PHOSPHATE, DIBASIC",O=P([O-])([O-])O.[K+].[K+]
-674412,CHEMBL1200461,MIDODRINE HYDROCHLORIDE,COc1ccc(OC)c(C(O)CNC(=O)CN)c1.Cl
-674414,CHEMBL1200463,OXAPROZIN POTASSIUM,O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1.[K+]
-674415,CHEMBL1200464,PROPARACAINE HYDROCHLORIDE,CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N.Cl
-674418,CHEMBL1200467,HYDROXYZINE PAMOATE,O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
-674419,CHEMBL1200468,MALATHION,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
-674420,CHEMBL1200469,PROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccccc21.Cl
-674421,CHEMBL1200470,ESOMEPRAZOLE SODIUM,COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Na+]
-674422,CHEMBL1200471,PYRITHIONE ZINC,[O-][n+]1ccccc1[S-].[O-][n+]1ccccc1[S-].[Zn+2]
-674423,CHEMBL1200472,QUAZEPAM,Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc21
-674424,CHEMBL1200473,CYCLOPENTOLATE HYDROCHLORIDE,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1.Cl
-674425,CHEMBL1200474,DEMECLOCYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12.Cl
-674426,CHEMBL1200475,DAUNORUBICIN CITRATE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.O=C(O)CC(O)(CC(=O)O)C(=O)O
-674428,CHEMBL1200477,ALLOPURINOL SODIUM,O=c1[n-]cnc2[nH]ncc12.[Na+]
-674429,CHEMBL1200478,DYCLONINE HYDROCHLORIDE,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1.Cl
-674430,CHEMBL1200479,DICYCLOMINE HYDROCHLORIDE,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1.Cl
-674433,CHEMBL1200482,CEFOPERAZONE SODIUM,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O.[Na+]
-674434,CHEMBL1200483,PHENMETRAZINE HYDROCHLORIDE,CC1NCCOC1c1ccccc1.Cl
-674436,CHEMBL1200485,SORAFENIB TOSYLATE,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1
-674438,CHEMBL1200487,ETHACRYNATE SODIUM,C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl.[Na+]
-674442,CHEMBL1200491,EPINASTINE HYDROCHLORIDE,Cl.NC1=NCC2c3ccccc3Cc3ccccc3N12
-674443,CHEMBL1200492,NEFAZODONE HYDROCHLORIDE,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1.Cl
-674444,CHEMBL1200493,NAFTIFINE HYDROCHLORIDE,CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12.Cl
-674445,CHEMBL1200494,GUANFACINE HYDROCHLORIDE,Cl.N=C(N)NC(=O)Cc1c(Cl)cccc1Cl
-674446,CHEMBL1200495,HYDROCORTISONE SODIUM SUCCINATE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-].[Na+]
-674447,CHEMBL1200496,CALCIUM,[Ca]
-674448,CHEMBL1200497,CYCLIZINE LACTATE,CC(O)C(=O)O.CN1CCN(C(c2ccccc2)c2ccccc2)CC1
-674449,CHEMBL1200498,ALATROFLOXACIN MESYLATE,CS(=O)(=O)O.C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21
-674451,CHEMBL1200500,BECLOMETHASONE DIPROPIONATE,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
-674454,CHEMBL1200503,BROMOCRIPTINE MESYLATE,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O
-674457,CHEMBL1200506,ERYTHROMYCIN LACTOBIONATE,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.O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
-674459,CHEMBL1200508,IOXAGLATE MEGLUMINE,CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
-674461,CHEMBL1200510,ERYTHROMYCIN STEARATE,CCCCCCCCCCCCCCCCCC(=O)O.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
-674465,CHEMBL1200514,DEMECARIUM BROMIDE,CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-].[Br-]
-674466,CHEMBL1200515,DESERPIDINE,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
-674468,CHEMBL1200517,DIHYDROERGOTAMINE MESYLATE,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O
-674472,CHEMBL1200521,ALMOTRIPTAN MALATE,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12.O=C(O)CC(O)C(=O)O
-674473,CHEMBL1200522,AVOBENZONE,COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1
-674474,CHEMBL1200523,CEFAZOLIN SODIUM,Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1.[Na+]
-674478,CHEMBL1200527,ATRACURIUM BESYLATE,COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1
-674481,CHEMBL1200530,CEFOXITIN SODIUM,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21.[Na+]
-674482,CHEMBL1200531,ALFENTANIL HYDROCHLORIDE,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1.Cl
-674483,CHEMBL1200532,METHDILAZINE HYDROCHLORIDE,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1.Cl
-674485,CHEMBL1200534,MOEXIPRIL HYDROCHLORIDE,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O.Cl
-674489,CHEMBL1200538,BETAMETHASONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
-674490,CHEMBL1200539,CALCIUM CARBONATE,O=C([O-])[O-].[Ca+2]
-674492,CHEMBL1200541,AMBENONIUM CHLORIDE,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl.[Cl-].[Cl-]
-674493,CHEMBL1200542,DESOXYCORTICOSTERONE ACETATE,CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
-674494,CHEMBL1200543,ANILERIDINE PHOSPHATE,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1.O=P(O)(O)O
-674495,CHEMBL1200544,CEPHALEXIN,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1.O
-674496,CHEMBL1200545,DIFLORASONE DIACETATE,CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
-674500,CHEMBL1200549,RAPACURONIUM BROMIDE,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1.[Br-]
-674501,CHEMBL1200550,ANTAZOLINE PHOSPHATE,O=P(O)(O)O.c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
-674510,CHEMBL1200559,LACTIC ACID,CC(O)C(=O)O
-674511,CHEMBL1200560,GUANABENZ ACETATE,CC(=O)O.N=C(N)N/N=C/c1c(Cl)cccc1Cl
-674512,CHEMBL1200561,DOXAZOSIN MESYLATE,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O
-674513,CHEMBL1200562,HYDROCORTISONE VALERATE,CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
-674514,CHEMBL1200563,CERIVASTATIN SODIUM,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+]
-674520,CHEMBL1200569,CAFFEINE CITRATE,Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O
-674521,CHEMBL1200570,MEGLUMINE,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
-674523,CHEMBL1200572,MAGNESIUM OXIDE,O=[Mg]
-674525,CHEMBL1200574,SODIUM CHLORIDE,[Cl-].[Na+]
-674528,CHEMBL1200577,CYSTEAMINE BITARTRATE,NCCS.O=C(O)[C@H](O)[C@@H](O)C(=O)O
-674529,CHEMBL1200578,THEOPHYLLINE SODIUM GLYCINATE,Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCC(=O)[O-].[Na+]
-674531,CHEMBL1200580,SULFOXONE SODIUM,O=S([O-])CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)[O-])cc2)cc1.[Na+].[Na+]
-674532,CHEMBL1200581,DIATRIZOATE SODIUM,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Na+]
-674533,CHEMBL1200582,AMINOLEVULINIC ACID HYDROCHLORIDE,Cl.NCC(=O)CCC(=O)O
-674535,CHEMBL1200584,AMINOSALICYLATE POTASSIUM,Nc1ccc(C(=O)[O-])c(O)c1.[K+]
-674536,CHEMBL1200585,OXYMETHOLONE,C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
-674537,CHEMBL1200586,PRILOCAINE HYDROCHLORIDE,CCCNC(C)C(=O)Nc1ccccc1C.Cl
-674539,CHEMBL1200588,CLINDAMYCIN HYDROCHLORIDE,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1.Cl
-674543,CHEMBL1200592,DESOXYCORTICOSTERONE PIVALATE,CC(C)(C)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
-674546,CHEMBL1200595,CHLORPHENTERMINE HYDROCHLORIDE,CC(C)(N)Cc1ccc(Cl)cc1.Cl
-674547,CHEMBL1200596,CHLOROXINE,Oc1c(Cl)cc(Cl)c2cccnc12
-674548,CHEMBL1200597,ETIDOCAINE HYDROCHLORIDE,CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C.Cl
-674549,CHEMBL1200598,DIETHYLSTILBESTROL DIPHOSPHATE,CC/C(=C(/CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1
-674550,CHEMBL1200599,DIFENOXIN HYDROCHLORIDE,Cl.N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1
-674551,CHEMBL1200600,FLUOROMETHOLONE,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
-674552,CHEMBL1200601,NARATRIPTAN HYDROCHLORIDE,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1.Cl
-674555,CHEMBL1200604,TROPICAMIDE,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1
-674557,CHEMBL1200606,MEXILETINE HYDROCHLORIDE,Cc1cccc(C)c1OCC(C)N.Cl
-674558,CHEMBL1200607,PERFLEXANE,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
-674560,CHEMBL1200609,PAROXETINE MESYLATE,CS(=O)(=O)O.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
-674561,CHEMBL1200610,LORACARBEF,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1.O
-674563,CHEMBL1200612,DIBUCAINE HYDROCHLORIDE,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1.Cl
-674564,CHEMBL1200613,TOLMETIN SODIUM,Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.[Na+]
-674565,CHEMBL1200614,IOVERSOL,O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I
-674567,CHEMBL1200616,CHLOROTHIAZIDE SODIUM,NS(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O.[Na+]
-674568,CHEMBL1200617,RIMEXOLONE,CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
-674569,CHEMBL1200618,FEXOFENADINE HYDROCHLORIDE,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.Cl
-674572,CHEMBL1200621,GEMIFLOXACIN MESYLATE,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O
-674573,CHEMBL1200622,PARICALCITOL,C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
-674574,CHEMBL1200623,ETHYLESTRENOL,CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
-674575,CHEMBL1200624,ETHYNODIOL DIACETATE,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C
-674576,CHEMBL1200625,STRONTIUM CHLORIDE SR 89,[89Sr+2].[Cl-].[Cl-]
-674578,CHEMBL1200627,PROPIOLACTONE,O=C1CCO1
-674579,CHEMBL1200628,VANCOMYCIN HYDROCHLORIDE,CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.Cl
-674580,CHEMBL1200629,VECURONIUM BROMIDE,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1.[Br-]
-674581,CHEMBL1200630,CYSTEINE HYDROCHLORIDE,Cl.N[C@@H](CS)C(=O)O
-674583,CHEMBL1200632,CLINDAMYCIN PALMITATE HYDROCHLORIDE,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC.Cl
-674586,CHEMBL1200635,HYDROCORTAMATE HYDROCHLORIDE,CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.Cl
-674587,CHEMBL1200636,CYCLOBENZAPRINE HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.Cl
-674589,CHEMBL1200638,DEXBROMPHENIRAMINE MALEATE,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
-674592,CHEMBL1200641,CISATRACURIUM BESYLATE,COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1
-674596,CHEMBL1200645,ETOPOSIDE PHOSPHATE,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OP(=O)(O)O
-674599,CHEMBL1200648,ROCURONIUM BROMIDE,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1.[Br-]
-674600,CHEMBL1200649,QUINUPRISTIN,CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O
-674605,CHEMBL1200654,BENOXINATE HYDROCHLORIDE,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.Cl
-674607,CHEMBL1200656,NATAMYCIN,C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O
-674610,CHEMBL1200659,ENALAPRIL MALEATE,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.O=C(O)/C=C\C(=O)O
-674611,CHEMBL1200660,ISOSORBIDE,O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
-674612,CHEMBL1200661,UNOPROSTONE ISOPROPYL,CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O
-674615,CHEMBL1200664,POTASSIUM LACTATE,CC(O)C(=O)[O-].[K+]
-674616,CHEMBL1200665,DIPHENOXYLATE HYDROCHLORIDE,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1.Cl
-674617,CHEMBL1200666,CALCIPOTRIENE,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
-674619,CHEMBL1200668,CALCIUM CHLORIDE,[Ca+2].[Cl-].[Cl-]
-674623,CHEMBL1200672,CEFPIRAMIDE SODIUM,Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1.[Na+]
-674624,CHEMBL1200673,XENON XE 127,[127Xe]
-674626,CHEMBL1200675,TOREMIFENE CITRATE,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
-674629,CHEMBL1200678,ATAZANAVIR SULFATE,COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C.O=S(=O)(O)O
-674630,CHEMBL1200679,ZINC CHLORIDE,[Cl-].[Cl-].[Zn+2]
-674631,CHEMBL1200680,SELENIUM SULFIDE,S=[Se]=S
-674632,CHEMBL1200681,MONTELUKAST SODIUM,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
-674633,CHEMBL1200682,SODIUM OXYBATE,O=C([O-])CCCO.[Na+]
-674636,CHEMBL1200685,XENON XE 133,[133Xe]
-674637,CHEMBL1200686,PIMECROLIMUS,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](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
-674639,CHEMBL1200688,ERYTHROMYCIN ETHYLSUCCINATE,CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C
-674640,CHEMBL1200689,NITRIC OXIDE,[N]=O
-674642,CHEMBL1200691,MAGNESIUM ACETATE,CC(=O)[O-].CC(=O)[O-].[Mg+2]
-674643,CHEMBL1200692,OLMESARTAN MEDOXOMIL,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
-674645,CHEMBL1200694,SEVOFLURANE,FCOC(C(F)(F)F)C(F)(F)F
-674646,CHEMBL1200695,PHENYLPROPANOLAMINE HYDROCHLORIDE,CC(N)C(O)c1ccccc1.Cl
-674647,CHEMBL1200696,POTASSIUM PERCHLORATE,[K+].[O-][Cl+3]([O-])([O-])[O-]
-674650,CHEMBL1200699,DOXYCYCLINE,C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.O
-674652,CHEMBL1200701,DICLOXACILLIN SODIUM,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+]
-674654,CHEMBL1200703,CHLORDIAZEPOXIDE HYDROCHLORIDE,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1.Cl
-674656,CHEMBL1200705,HYDROXYAMPHETAMINE HYDROBROMIDE,Br.CC(N)Cc1ccc(O)cc1
-674657,CHEMBL1200706,ALUMINUM HYDROXIDE,O[Al](O)O
-674658,CHEMBL1200707,BENZQUINAMIDE HYDROCHLORIDE,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O.Cl
-674661,CHEMBL1200710,CLOMIPRAMINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl
-674662,CHEMBL1200711,OMEGA-3-ACID ETHYL ESTERS,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC
-674663,CHEMBL1200712,EVANS BLUE,Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.[Na+].[Na+].[Na+].[Na+]
-674665,CHEMBL1200714,CHLORMEZANONE,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1
-674666,CHEMBL1200715,HEXYLCAINE HYDROCHLORIDE,CC(CNC1CCCCC1)OC(=O)c1ccccc1.Cl
-674669,CHEMBL1200718,MAGNESIUM HYDROXIDE,[Mg+2].[OH-].[OH-]
-674672,CHEMBL1200721,ESTRAMUSTINE PHOSPHATE SODIUM,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-].[Na+].[Na+]
-674673,CHEMBL1200722,PIPECURONIUM BROMIDE,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1.[Br-].[Br-]
-674675,CHEMBL1200724,PSEUDOEPHEDRINE HYDROCHLORIDE,CN[C@@H](C)[C@@H](O)c1ccccc1.Cl
-674676,CHEMBL1200725,SERTACONAZOLE NITRATE,Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1.O=[N+]([O-])O
-674678,CHEMBL1200727,RUBIDIUM CHLORIDE RB 82,[82Rb+].[Cl-]
-674679,CHEMBL1200728,GUANIDINE HYDROCHLORIDE,Cl.N=C(N)N
-674680,CHEMBL1200729,CHLORAMPHENICOL SODIUM SUCCINATE,O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1.[Na+]
-674682,CHEMBL1200731,POTASSIUM CHLORIDE,[Cl-].[K+]
-674683,CHEMBL1200732,AMCINONIDE,CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
-674684,CHEMBL1200733,DESFLURANE,FC(F)OC(F)C(F)(F)F
-674685,CHEMBL1200734,FOSAMPRENAVIR CALCIUM,CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1.[Ca+2]
-674686,CHEMBL1200735,MOXIFLOXACIN HYDROCHLORIDE,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl
-674687,CHEMBL1200736,MAGNESIUM CARBONATE,O=C([O-])[O-].[Mg+2]
-674688,CHEMBL1200737,COLFOSCERIL PALMITATE,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
-674694,CHEMBL1200743,IOXAGLATE SODIUM,CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)[O-])c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I.[Na+]
-674695,CHEMBL1200744,SODIUM FLUORIDE F 18,[18F-].[Na+]
-674696,CHEMBL1200745,OXPRENOLOL HYDROCHLORIDE,C=CCOc1ccccc1OCC(O)CNC(C)C.Cl
-674698,CHEMBL1200747,AMMONIUM LACTATE,CC(O)C(=O)O.N
-674699,CHEMBL1200748,CARBIDOPA,C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O.O
-674700,CHEMBL1200749,LEVOBUPIVACAINE HYDROCHLORIDE,CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.Cl
-674701,CHEMBL1200750,PROMETHAZINE HYDROCHLORIDE,CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cl
-674702,CHEMBL1200751,MERCAPTOPURINE,O.S=c1[nH]cnc2nc[nH]c12
-674707,CHEMBL1200756,PYRIDOXINE HYDROCHLORIDE,Cc1ncc(CO)c(CO)c1O.Cl
-674708,CHEMBL1200757,PANCURONIUM BROMIDE,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1.[Br-].[Br-]
-674709,CHEMBL1200758,AMPICILLIN SODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
-674710,CHEMBL1200759,ANAGRELIDE HYDROCHLORIDE,Cl.O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1
-674711,CHEMBL1200760,BALSALAZIDE DISODIUM,O=C([O-])CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)[O-])c2)cc1.[Na+].[Na+]
-674712,CHEMBL1200761,CHLOROTRIANISENE,COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
-674713,CHEMBL1200762,BETAMETHASONE SODIUM PHOSPHATE,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)COP(=O)([O-])[O-].[Na+].[Na+]
-674714,CHEMBL1200763,IODOHIPPURATE SODIUM I 131,O=C([O-])CNC(=O)c1ccccc1[131I].[Na+]
-674715,CHEMBL1200764,METHACHOLINE CHLORIDE,CC(=O)OC(C)C[N+](C)(C)C.[Cl-]
-674719,CHEMBL1200768,CEFTAZIDIME SODIUM,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-].[Na+]
-674720,CHEMBL1200769,TRIPELENNAMINE CITRATE,CN(C)CCN(Cc1ccccc1)c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
-674721,CHEMBL1200770,IOCETAMIC ACID,CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I
-674722,CHEMBL1200771,TRIDIHEXETHYL CHLORIDE,CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1.[Cl-]
-674723,CHEMBL1200772,WARFARIN POTASSIUM,CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O.[K+]
-674724,CHEMBL1200773,TOCAINIDE HYDROCHLORIDE,Cc1cccc(C)c1NC(=O)C(C)N.Cl
-674725,CHEMBL1200774,FLUPREDNISOLONE,C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
-674727,CHEMBL1200776,CINACALCET HYDROCHLORIDE,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl
-674729,CHEMBL1200778,DEXRAZOXANE HYDROCHLORIDE,C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1.Cl
-674730,CHEMBL1200779,TROVAFLOXACIN MESYLATE,CS(=O)(=O)O.N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12
-674732,CHEMBL1200781,CITALOPRAM HYDROBROMIDE,Br.CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
-674733,CHEMBL1200782,DEXTROAMPHETAMINE ADIPATE,C[C@H](N)Cc1ccccc1.O=C(O)CCCCC(=O)O
-674738,CHEMBL1200787,PHENOXYBENZAMINE HYDROCHLORIDE,CC(COc1ccccc1)N(CCCl)Cc1ccccc1.Cl
-674739,CHEMBL1200788,CISAPRIDE MONOHYDRATE,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC.O
-674740,CHEMBL1200789,TRICLOFOS SODIUM,O=P([O-])(O)OCC(Cl)(Cl)Cl.[Na+]
-674741,CHEMBL1200790,METHYPRYLON,CCC1(CC)C(=O)NCC(C)C1=O
-674742,CHEMBL1200791,OXYMETAZOLINE HYDROCHLORIDE,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1.Cl
-674745,CHEMBL1200794,OXYMORPHONE HYDROCHLORIDE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl
-674746,CHEMBL1200795,CLEMASTINE FUMARATE,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O
-674747,CHEMBL1200796,CYCLOPHOSPHAMIDE,O.O=P1(N(CCCl)CCCl)NCCCO1
-674749,CHEMBL1200798,TRAZODONE HYDROCHLORIDE,Cl.O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
-674750,CHEMBL1200799,TRAVOPROST,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
-674751,CHEMBL1200800,CALCIUM ACETATE,CC(=O)[O-].CC(=O)[O-].[Ca+2]
-674753,CHEMBL1200802,TALBUTAL,C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O
-674754,CHEMBL1200803,SOLIFENACIN SUCCINATE,O=C(O)CCC(=O)O.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1
-674755,CHEMBL1200804,DICLOFENAC POTASSIUM,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[K+]
-674756,CHEMBL1200805,DILTIAZEM MALATE,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.O=C(O)CC(O)C(=O)O
-674757,CHEMBL1200806,NAPROXEN SODIUM,COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1.[Na+]
-674758,CHEMBL1200807,NORELGESTROMIN,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC
-674760,CHEMBL1200809,AZELASTINE HYDROCHLORIDE,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1.Cl
-674761,CHEMBL1200810,DOXERCALCIFEROL,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
-674764,CHEMBL1200813,ACEBUTOLOL HYDROCHLORIDE,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1.Cl
-674765,CHEMBL1200814,ACETAZOLAMIDE SODIUM,CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]
-674768,CHEMBL1200817,LEVOMETHADYL ACETATE HYDROCHLORIDE,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1.Cl
-674770,CHEMBL1200819,ARTICAINE HYDROCHLORIDE,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC.Cl
-674771,CHEMBL1200820,PIPERACILLIN SODIUM,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O.[Na+]
-674772,CHEMBL1200821,PROPYLIODONE,CCCOC(=O)Cn1cc(I)c(=O)c(I)c1
-674773,CHEMBL1200822,FLECAINIDE ACETATE,CC(=O)O.O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
-674776,CHEMBL1200825,METHADONE HYDROCHLORIDE,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.Cl
-674777,CHEMBL1200826,LITHIUM CARBONATE,O=C([O-])[O-].[Li+].[Li+]
-674779,CHEMBL1200828,CYCRIMINE HYDROCHLORIDE,Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1
-674780,CHEMBL1200829,GLUCONOLACTONE,O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-674782,CHEMBL1200831,SPIRAPRIL HYDROCHLORIDE,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2.Cl
-674783,CHEMBL1200832,TERBINAFINE HYDROCHLORIDE,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.Cl
-674784,CHEMBL1200833,DIPIVEFRIN HYDROCHLORIDE,CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.Cl
-674787,CHEMBL1200836,OXICONAZOLE NITRATE,Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O
-674788,CHEMBL1200837,LEVOBETAXOLOL HYDROCHLORIDE,CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1.Cl
-674790,CHEMBL1200839,DIATRIZOATE MEGLUMINE,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
-674792,CHEMBL1200841,PROCAINE HYDROCHLORIDE,CCN(CC)CCOC(=O)c1ccc(N)cc1.Cl
-674794,CHEMBL1200843,METHYLERGONOVINE MALEATE,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O
-674796,CHEMBL1200845,HALCINONIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1
-674799,CHEMBL1200848,HYDROXYPROGESTERONE CAPROATE,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
-674801,CHEMBL1200850,GANCICLOVIR SODIUM,Nc1nc([O-])c2ncn(COC(CO)CO)c2n1.[Na+]
-674802,CHEMBL1200851,HOMATROPINE METHYLBROMIDE,C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2.[Br-]
-674803,CHEMBL1200852,PENICILLIN V POTASSIUM,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+]
-674804,CHEMBL1200853,DYDROGESTERONE,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C
-674805,CHEMBL1200854,FLUPHENAZINE DECANOATE,CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
-674806,CHEMBL1200855,TICARCILLIN DISODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+]
-674810,CHEMBL1200859,ISOSULFAN BLUE,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1.[Na+]
-674813,CHEMBL1200862,METYROSINE,C[C@](N)(Cc1ccc(O)cc1)C(=O)O
-674814,CHEMBL1200863,MELPHALAN HYDROCHLORIDE,Cl.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
-674816,CHEMBL1200865,LOTEPREDNOL ETABONATE,CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
-674817,CHEMBL1200866,PERFLUBRON,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br
-674819,CHEMBL1200868,PHENYL AMINOSALICYLATE,Nc1ccc(C(=O)Oc2ccccc2)c(O)c1
-674820,CHEMBL1200869,METRONIDAZOLE HYDROCHLORIDE,Cc1ncc([N+](=O)[O-])n1CCO.Cl
-674821,CHEMBL1200870,TIMOLOL MALEATE,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.O=C(O)/C=C\C(=O)O
-674824,CHEMBL1200873,PHENTOLAMINE MESYLATE,CS(=O)(=O)O.Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
-674825,CHEMBL1200874,TOLBUTAMIDE SODIUM,CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1.[Na+]
-674826,CHEMBL1200875,FLAVOXATE HYDROCHLORIDE,Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O.Cl
-674828,CHEMBL1200877,FLUMETHASONE PIVALATE,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C
-674829,CHEMBL1200878,TRIAMCINOLONE HEXACETONIDE,CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
-674830,CHEMBL1200879,WARFARIN SODIUM,CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O.[Na+]
-674831,CHEMBL1200880,DIPHEMANIL METHYLSULFATE,COS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1
-674832,CHEMBL1200881,MINOCYCLINE HYDROCHLORIDE,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl
-674834,CHEMBL1200883,THONZONIUM BROMIDE,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1.[Br-]
-674836,CHEMBL1200885,ALOSETRON HYDROCHLORIDE,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O.Cl
-674838,CHEMBL1200887,TRIMETHOBENZAMIDE HYDROCHLORIDE,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC.Cl
-674841,CHEMBL1200890,OXYCODONE HYDROCHLORIDE,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.Cl
-674842,CHEMBL1200891,OXYPHENCYCLIMINE HYDROCHLORIDE,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl
-674844,CHEMBL1200893,PROTOKYLOL HYDROCHLORIDE,CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1.Cl
-674846,CHEMBL1200895,PHENELZINE SULFATE,NNCCc1ccccc1.O=S(=O)(O)O
-674847,CHEMBL1200896,DINOPROST TROMETHAMINE,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O.NC(CO)(CO)CO
-674850,CHEMBL1200899,TYROPANOATE SODIUM,CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)[O-])c1I.[Na+]
-674852,CHEMBL1200901,HALOFANTRINE HYDROCHLORIDE,CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12.Cl
-674854,CHEMBL1200903,SECOBARBITAL SODIUM,C=CCC1(C(C)CCC)C(=O)[N-]C(=O)NC1=O.[Na+]
-674855,CHEMBL1200904,SELEGILINE HYDROCHLORIDE,C#CCN(C)[C@H](C)Cc1ccccc1.Cl
-674857,CHEMBL1200906,OXYPHENONIUM BROMIDE,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.[Br-]
-674858,CHEMBL1200907,TRILOSTANE,C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O
-674859,CHEMBL1200908,HALOBETASOL PROPIONATE,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
-674860,CHEMBL1200909,PREDNISOLONE TEBUTATE,CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
-674861,CHEMBL1200910,SULFISOXAZOLE ACETYL,CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1
-674863,CHEMBL1200912,PHENTERMINE HYDROCHLORIDE,CC(C)(N)Cc1ccccc1.Cl
-674865,CHEMBL1200914,TAMSULOSIN HYDROCHLORIDE,CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1.Cl
-674867,CHEMBL1200916,THIORIDAZINE HYDROCHLORIDE,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl
-674871,CHEMBL1200920,ISOETHARINE HYDROCHLORIDE,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.Cl
-674873,CHEMBL1200922,MEBUTAMATE,CCC(C)C(C)(COC(N)=O)COC(N)=O
-674876,CHEMBL1200925,"POTASSIUM PHOSPHATE, MONOBASIC",O=P([O-])(O)O.[K+]
-674878,CHEMBL1200927,DEXCHLORPHENIRAMINE MALEATE,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
-674879,CHEMBL1200928,ZINC ACETATE ANHYDROUS,CC(=O)[O-].CC(=O)[O-].[Zn+2]
-674880,CHEMBL1200929,ZINC SULFATE,O=S(=O)([O-])[O-].[Zn+2]
-674881,CHEMBL1200930,RABEPRAZOLE SODIUM,COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[n-]2)c1C.[Na+]
-674883,CHEMBL1200932,IOPAMIDOL,C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I
-674884,CHEMBL1200933,HEXAFLUORENIUM BROMIDE,C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21.[Br-].[Br-]
-674885,CHEMBL1200934,NORGESTIMATE,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC
-674886,CHEMBL1200935,DARIFENACIN HYDROBROMIDE,Br.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
-674887,CHEMBL1200936,PENICILLIN G PROCAINE,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CCOC(=O)c1ccc(N)cc1.O
-674888,CHEMBL1200937,DALFOPRISTIN,CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12
-674889,CHEMBL1200938,METHYSERGIDE MALEATE,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O
-674890,CHEMBL1200939,AMMONIUM CHLORIDE,Cl.N
-674891,CHEMBL1200940,METOCLOPRAMIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC.Cl.O
-674892,CHEMBL1200941,THIAMINE HYDROCHLORIDE,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.[Cl-]
-674895,CHEMBL1200944,SULBACTAM SODIUM,CC1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
-674896,CHEMBL1200945,PENTETATE CALCIUM TRISODIUM,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+].[Na+]
-674897,CHEMBL1200946,NANDROLONE DECANOATE,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
-674898,CHEMBL1200947,METIPRANOLOL HYDROCHLORIDE,CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C.Cl
-674899,CHEMBL1200948,TRIMIPRAMINE MALEATE,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21.O=C(O)/C=C\C(=O)O
-674900,CHEMBL1200949,BETAZOLE HYDROCHLORIDE,Cl.NCCc1cc[nH]n1
-674901,CHEMBL1200950,CLIDINIUM BROMIDE,C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-]
-674902,CHEMBL1200951,FLUPHENAZINE ENANTHATE,CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
-674903,CHEMBL1200952,METHAMPHETAMINE HYDROCHLORIDE,CN[C@@H](C)Cc1ccccc1.Cl
-674904,CHEMBL1200953,HYDROCORTISONE PROBUTATE,CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
-674906,CHEMBL1200955,MYCOPHENOLATE MOFETIL HYDROCHLORIDE,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2.Cl
-674910,CHEMBL1200959,METHDILAZINE,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1
-674912,CHEMBL1200961,BROMPHENIRAMINE MALEATE,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
-674913,CHEMBL1200962,CEFEPIME HYDROCHLORIDE,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1.Cl.O.[Cl-]
-674914,CHEMBL1200963,BIMATOPROST,CCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
-674915,CHEMBL1200964,AMITRIPTYLINE HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2CCc2ccccc21.Cl
-674916,CHEMBL1200965,BACAMPICILLIN HYDROCHLORIDE,CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C.Cl
-674918,CHEMBL1200967,BROMODIPHENHYDRAMINE HYDROCHLORIDE,CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1.Cl
-674919,CHEMBL1200968,HYDROCORTISONE SODIUM PHOSPHATE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+]
-674920,CHEMBL1200969,DUTASTERIDE,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12
-674921,CHEMBL1200970,ETHOPROPAZINE HYDROCHLORIDE,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21.Cl
-674922,CHEMBL1200971,CEPHALOGLYCIN,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
-674923,CHEMBL1200972,CHLOPHEDIANOL HYDROCHLORIDE,CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl.Cl
-674924,CHEMBL1200973,ESTRADIOL CYPIONATE,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1
-674925,CHEMBL1200974,CARBINOXAMINE MALEATE,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
-674926,CHEMBL1200975,CLOCORTOLONE PIVALATE,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C
-674927,CHEMBL1200976,IDARUBICIN HYDROCHLORIDE,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O.Cl
-674928,CHEMBL1200977,MILRINONE LACTATE,CC(O)C(=O)O.Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
-674930,CHEMBL1200979,DEXPANTHENOL,CC(C)(CO)[C@@H](O)C(=O)NCCCO
-674931,CHEMBL1200980,ESTROPIPATE,C1CNCCN1.C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O
-674932,CHEMBL1200981,EPIRUBICIN HYDROCHLORIDE,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.Cl
-674933,CHEMBL1200982,BUTABARBITAL SODIUM,CCC(C)C1(CC)C(=O)[N-]C(=O)NC1=O.[Na+]
-674935,CHEMBL1200984,AMLODIPINE MALEATE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C(O)/C=C\C(=O)O
-674936,CHEMBL1200985,CEFTIBUTEN DIHYDRATE,Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1.O.O
-674937,CHEMBL1200986,HALOPERIDOL DECANOATE,CCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
-674938,CHEMBL1200987,EPROSARTAN MESYLATE,CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1.CS(=O)(=O)O
-674939,CHEMBL1200988,METHANTHELINE BROMIDE,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21.[Br-]
-674940,CHEMBL1200989,ALCLOMETASONE DIPROPIONATE,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl
-674942,CHEMBL1200991,CARBENICILLIN INDANYL SODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
-674944,CHEMBL1200993,GALLAMINE TRIETHIODIDE,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC.[I-].[I-].[I-]
-209829,CHEMBL1201,THIOTHIXENE,CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
-674951,CHEMBL1201000,NITROFURANTOIN SODIUM,O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)[N-]1.[Na+]
-674952,CHEMBL1201001,MECHLORETHAMINE HYDROCHLORIDE,CN(CCCl)CCCl.Cl
-674953,CHEMBL1201002,CARTEOLOL HYDROCHLORIDE,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2.Cl
-674954,CHEMBL1201003,ELETRIPTAN HYDROBROMIDE,Br.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12
-674956,CHEMBL1201005,CEFONICID SODIUM,O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12.[Na+].[Na+]
-674957,CHEMBL1201006,PYRILAMINE MALEATE,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1.O=C(O)/C=C\C(=O)O
-674961,CHEMBL1201010,FLUDROCORTISONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
-674962,CHEMBL1201011,QUINAPRIL HYDROCHLORIDE,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.Cl
-674963,CHEMBL1201012,FLURANDRENOLIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
-674964,CHEMBL1201013,OLSALAZINE SODIUM,O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1O.[Na+].[Na+]
-674965,CHEMBL1201014,PREDNISOLONE SODIUM PHOSPHATE,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)COP(=O)([O-])[O-].[Na+].[Na+]
-674966,CHEMBL1201015,ALUMINUM ACETATE,CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Al+3]
-674967,CHEMBL1201016,CEFPODOXIME PROXETIL,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
-674969,CHEMBL1201018,CEFACLOR,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1.O
-674970,CHEMBL1201019,CEFTIZOXIME SODIUM,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@H]12)c1csc(N)n1.[Na+]
-674971,CHEMBL1201020,DISOPYRAMIDE PHOSPHATE,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C.O=P(O)(O)O
-674973,CHEMBL1201022,PHENAZOPYRIDINE HYDROCHLORIDE,Cl.Nc1ccc(/N=N/c2ccccc2)c(N)n1
-674974,CHEMBL1201023,ORPHENADRINE HYDROCHLORIDE,Cc1ccccc1C(OCCN(C)C)c1ccccc1.Cl
-674978,CHEMBL1201027,GLYCOPYRRONIUM BROMIDE,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-]
-674983,CHEMBL1201032,RIZATRIPTAN BENZOATE,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.O=C(O)c1ccccc1
-674984,CHEMBL1201033,IPODATE SODIUM,CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.[Na+]
-674986,CHEMBL1201035,BIPERIDEN HYDROCHLORIDE,Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
-674988,CHEMBL1201037,EFLORNITHINE HYDROCHLORIDE,Cl.NCCCC(N)(C(=O)O)C(F)F.O
-674989,CHEMBL1201038,ACRISORCIN,CCCCCCc1ccc(O)cc1O.Nc1c2ccccc2nc2ccccc12
-674990,CHEMBL1201039,BENZTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O
-674992,CHEMBL1201041,AZLOCILLIN SODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
-674993,CHEMBL1201042,ETIDRONATE DISODIUM,CC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+]
-674994,CHEMBL1201043,CEPHAPIRIN SODIUM,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1.[Na+]
-674995,CHEMBL1201044,DAPIPRAZOLE HYDROCHLORIDE,Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1.Cl
-674996,CHEMBL1201045,ACETRIZOATE SODIUM,CC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I.O.[Na+]
-674997,CHEMBL1201046,CEFORANIDE,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12
-674998,CHEMBL1201047,ANILERIDINE HYDROCHLORIDE,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1.Cl
-674999,CHEMBL1201048,DROMOSTANOLONE PROPIONATE,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](C)C[C@]4(C)[C@H]3CC[C@]12C
-675000,CHEMBL1201049,ECONAZOLE NITRATE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O
-675001,CHEMBL1201050,PEMIROLAST POTASSIUM,Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12.[K+]
-675002,CHEMBL1201051,CIMETIDINE HYDROCHLORIDE,CN/C(=N\CCSCc1nc[nH]c1C)NC#N.Cl
-675003,CHEMBL1201052,MESORIDAZINE BESYLATE,CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21.O=S(=O)(O)c1ccccc1
-675005,CHEMBL1201054,SELENOMETHIONINE SE 75,C[75Se]CC[C@H](N)C(=O)O
-675007,CHEMBL1201056,SULFACYTINE,CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O
-675008,CHEMBL1201057,CILASTATIN SODIUM,CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)[O-].[Na+]
-675009,CHEMBL1201058,POTASSIUM ACETATE,CC(=O)[O-].[K+]
-675010,CHEMBL1201059,PROGUANIL HYDROCHLORIDE,CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1.Cl
-675011,CHEMBL1201060,LOXAPINE HYDROCHLORIDE,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.Cl
-675012,CHEMBL1201061,LEVALBUTEROL HYDROCHLORIDE,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.Cl
-675014,CHEMBL1201063,PROPAFENONE HYDROCHLORIDE,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1.Cl
-675015,CHEMBL1201064,FLUOROMETHOLONE ACETATE,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
-675016,CHEMBL1201065,THIAMYLAL SODIUM,C=CCC1(C(C)CCC)C(=O)[N-]C(=S)NC1=O.[Na+]
-675017,CHEMBL1201066,VENLAFAXINE HYDROCHLORIDE,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.Cl
-675018,CHEMBL1201067,BIPERIDEN LACTATE,CC(O)C(=O)O.OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
-675019,CHEMBL1201068,PROPIOMAZINE HYDROCHLORIDE,CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2.Cl
-675022,CHEMBL1201071,TETRACYCLINE PHOSPHATE COMPLEX,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.O=P(O)(O)O
-675024,CHEMBL1201073,SUCCIMER,O=C(O)[C@@H](S)[C@@H](S)C(=O)O
-675026,CHEMBL1201075,IOXILAN,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I
-675031,CHEMBL1201080,TRIMETHOPRIM HYDROCHLORIDE,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.Cl
-675032,CHEMBL1201081,METHYLPREDNISOLONE SODIUM SUCCINATE,C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)[O-])[C@@]2(C)C=CC(=O)C=C12.[Na+]
-675033,CHEMBL1201082,FLUOXETINE HYDROCHLORIDE,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl
-675034,CHEMBL1201083,SODIUM IODIDE I 123,[123I-].[Na+]
-675035,CHEMBL1201084,SODIUM IODIDE I 131,[131I-].[Na+]
-675038,CHEMBL1201087,CABERGOLINE,C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
-675040,CHEMBL1201089,DIPHENHYDRAMINE CITRATE,CN(C)CCOC(c1ccccc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
-675043,CHEMBL1201092,RIVASTIGMINE TARTRATE,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
-675044,CHEMBL1201093,METHYL AMINOLEVULINATE HYDROCHLORIDE,COC(=O)CCC(=O)CN.Cl
-675047,CHEMBL1201096,KRYPTON KR 81M,[81Kr]
-675049,CHEMBL1201098,CEFOTETAN DISODIUM,CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)[O-])S2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.[Na+].[Na+]
-675052,CHEMBL1201101,TESTOSTERONE CYPIONATE,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1
-675053,CHEMBL1201102,TRIFLUPROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl
-675054,CHEMBL1201103,METHOXAMINE HYDROCHLORIDE,COc1ccc(OC)c(C(O)C(C)N)c1.Cl
-675055,CHEMBL1201104,METHENAMINE HIPPURATE,C1N2CN3CN1CN(C2)C3.O=C(O)CNC(=O)c1ccccc1
-675059,CHEMBL1201108,CONIVAPTAN HYDROCHLORIDE,Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2.Cl
-675060,CHEMBL1201109,DESONIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
-675061,CHEMBL1201110,VALACYCLOVIR HYDROCHLORIDE,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21.Cl
-675063,CHEMBL1201112,NELARABINE,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
-675066,CHEMBL1201115,ESMOLOL HYDROCHLORIDE,COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1.Cl
-675067,CHEMBL1201116,HETACILLIN,CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O
-675068,CHEMBL1201117,METHOCARBAMOL,COc1ccccc1OCC(O)COC(N)=O
-675069,CHEMBL1201118,CEFMETAZOLE SODIUM,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.[Na+]
-675070,CHEMBL1201119,LIOTHYRONINE SODIUM,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-].[Na+]
-675071,CHEMBL1201120,REMIFENTANIL HYDROCHLORIDE,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1.Cl
-675072,CHEMBL1201121,HETACILLIN POTASSIUM,CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)[O-].[K+]
-675075,CHEMBL1201124,KETOROLAC TROMETHAMINE,NC(CO)(CO)CO.O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
-675076,CHEMBL1201125,IOTHALAMATE MEGLUMINE,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
-675078,CHEMBL1201127,DARUNAVIR ETHANOLATE,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1.CCO
-675080,CHEMBL1201129,DECITABINE,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
-675082,CHEMBL1201131,PIPERONYL BUTOXIDE,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2
-675083,CHEMBL1201132,NALBUPHINE HYDROCHLORIDE,Cl.Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
-675085,CHEMBL1201134,LUBIPROSTONE,CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1
-675089,CHEMBL1201138,LEUCOVORIN CALCIUM,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2]
-675090,CHEMBL1201139,MEGESTROL ACETATE,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
-675092,CHEMBL1201141,IBUPROFEN LYSINE,CC(C)Cc1ccc(C(C)C(=O)O)cc1.NCCCC[C@H](N)C(=O)O
-675093,CHEMBL1201142,RASAGILINE MESYLATE,C#CCN[C@@H]1CCc2ccccc21.CS(=O)(=O)O
-675097,CHEMBL1201146,NORETHINDRONE ACETATE,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
-675098,CHEMBL1201147,OCTOCRYLENE,CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1
-675099,CHEMBL1201148,MEPREDNISONE,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO
-675100,CHEMBL1201149,NALTREXONE HYDROCHLORIDE,Cl.O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
-675101,CHEMBL1201150,SUMATRIPTAN SUCCINATE,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.O=C(O)CCC(=O)O
-675102,CHEMBL1201151,MESTRANOL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C
-675103,CHEMBL1201152,NALMEFENE HYDROCHLORIDE,C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
-675104,CHEMBL1201153,ISOETHARINE MESYLATE,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.CS(=O)(=O)O
-675105,CHEMBL1201154,PROCHLORPERAZINE EDISYLATE,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=S(=O)(O)CCS(=O)(=O)O
-675106,CHEMBL1201155,LOXAPINE SUCCINATE,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O
-675107,CHEMBL1201156,NORTRIPTYLINE HYDROCHLORIDE,CNCCC=C1c2ccccc2CCc2ccccc21.Cl
-675110,CHEMBL1201159,FENTANYL HYDROCHLORIDE,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.Cl
-675112,CHEMBL1201161,MAFENIDE ACETATE,CC(=O)O.NCc1ccc(S(N)(=O)=O)cc1
-675113,CHEMBL1201162,DORZOLAMIDE HYDROCHLORIDE,CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
-675114,CHEMBL1201163,SUFENTANIL CITRATE,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
-675116,CHEMBL1201165,QUINESTROL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C
-675118,CHEMBL1201167,CARVEDILOL PHOSPHATE,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.O=P(O)(O)O
-675119,CHEMBL1201168,ISOCARBOXAZID,Cc1cc(C(=O)NNCc2ccccc2)no1
-675121,CHEMBL1201170,LITHIUM CITRATE ANHYDROUS,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+]
-675122,CHEMBL1201171,PRAMOXINE HYDROCHLORIDE,CCCCOc1ccc(OCCCN2CCOCC2)cc1.Cl
-675123,CHEMBL1201172,IODAMIDE MEGLUMINE,CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
-675124,CHEMBL1201173,MEDRYSONE,CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
-675125,CHEMBL1201174,SITAGLIPTIN PHOSPHATE,N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O.O=P(O)(O)O
-675128,CHEMBL1201177,LEVOBUNOLOL HYDROCHLORIDE,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O.Cl
-675129,CHEMBL1201178,LISDEXAMFETAMINE DIMESYLATE,CS(=O)(=O)O.CS(=O)(=O)O.C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN
-675130,CHEMBL1201179,LAPATINIB DITOSYLATE,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.O
-675131,CHEMBL1201180,DICLOFENAC EPOLAMINE,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.OCCN1CCCC1
-675133,CHEMBL1201182,TEMSIROLIMUS,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](OC(=O)C(C)(CO)CO)[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
-675140,CHEMBL1201189,AMMONIA N 13,[13NH3]
-675141,CHEMBL1201190,LEVOCETIRIZINE DIHYDROCHLORIDE,Cl.Cl.O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
-675142,CHEMBL1201191,LEVOCETIRIZINE,O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
-675143,CHEMBL1201192,ARMODAFINIL,NC(=O)C[S@@+]([O-])C(c1ccccc1)c1ccccc1
-675144,CHEMBL1201193,LEVOBUPIVACAINE,CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
-675146,CHEMBL1201195,CEFMETAZOLE,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
-675147,CHEMBL1201196,SERTACONAZOLE,Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1
-675148,CHEMBL1201197,ALATROFLOXACIN,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21
-675149,CHEMBL1201198,PEMIROLAST,Cc1cccn2c(=O)c(-c3nnn[nH]3)cnc12
-675152,CHEMBL1201201,METHAMPHETAMINE,CN[C@@H](C)Cc1ccccc1
-675154,CHEMBL1201203,BENZTROPINE,CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2
-675155,CHEMBL1201204,CEFPIRAMIDE,Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1
-675157,CHEMBL1201206,PIPECURONIUM,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1
-675158,CHEMBL1201207,BETAMETHASONE PHOSPHORIC ACID,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)COP(=O)(O)O
-675159,CHEMBL1201208,PHENMETRAZINE,CC1NCCOC1c1ccccc1
-675161,CHEMBL1201210,PROPIOMAZINE,CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2
-675163,CHEMBL1201212,MIDODRINE,COc1ccc(OC)c(C(O)CNC(=O)CN)c1
-675164,CHEMBL1201213,ISOETHARINE,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1
-675167,CHEMBL1201216,DAPIPRAZOLE,Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1
-675168,CHEMBL1201217,DYCLONINE,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1
-675169,CHEMBL1201218,CEFAMANDOLE NAFATE FREE BASE,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1
-675170,CHEMBL1201219,VECURONIUM,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1
-675171,CHEMBL1201220,DIATRIZOIC ACID,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
-675173,CHEMBL1201222,LISDEXAMFETAMINE,C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN
-675175,CHEMBL1201224,CEFMENOXIME,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1
-675178,CHEMBL1201227,CYCRIMINE,OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1
-675180,CHEMBL1201229,DEMECARIUM,CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1
-675182,CHEMBL1201231,PREDNISOLONE PHOSPHORIC ACID,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)COP(=O)(O)O
-675183,CHEMBL1201232,ISOPROPAMIDE,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C
-675184,CHEMBL1201233,METHYLDOPATE,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1
-675185,CHEMBL1201234,MEPHENTERMINE,CNC(C)(C)Cc1ccccc1
-675186,CHEMBL1201235,METHYLHOMATROPINE,C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2
-675187,CHEMBL1201236,CARBIDOPA ANHYDROUS,C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O
-675188,CHEMBL1201237,LEVOBUNOLOL,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O
-675190,CHEMBL1201239,IODAMIDE,CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
-675193,CHEMBL1201242,INDECAINIDE,CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21
-675194,CHEMBL1201243,IPODATE,CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O)c1I
-675195,CHEMBL1201244,ROCURONIUM,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1
-675196,CHEMBL1201245,BROMODIPHENHYDRAMINE,CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1
-675199,CHEMBL1201248,CISATRACURIUM,COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC
-675201,CHEMBL1201250,BENZQUINAMIDE,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O
-675202,CHEMBL1201251,ARBUTAMINE,Oc1ccc(CCCCNC[C@H](O)c2ccc(O)c(O)c2)cc1
-675207,CHEMBL1201256,TRIMETHOBENZAMIDE,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC
-675211,CHEMBL1201260,BETHANIDINE,C/N=C(\NC)NCc1ccccc1
-675212,CHEMBL1201261,TYROPANOIC ACID,CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I
-675213,CHEMBL1201262,DIPIVEFRIN,CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
-675214,CHEMBL1201263,HYDROCORTAMATE,CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
-675215,CHEMBL1201264,METHANTHELINE,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21
-675216,CHEMBL1201265,METHYLPREDNISOLONE HEMISUCCINATE,C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12
-675217,CHEMBL1201266,LODOXAMIDE,N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1
-675220,CHEMBL1201269,CHLORPHENTERMINE,CC(C)(N)Cc1ccc(Cl)cc1
-675221,CHEMBL1201270,METHENAMINE,C1N2CN3CN1CN(C2)C3
-675222,CHEMBL1201271,BUCLIZINE,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
-675224,CHEMBL1201273,PROTOKYLOL,CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1
-675225,CHEMBL1201274,LEVOBETAXOLOL,CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1
-675226,CHEMBL1201275,ISOSULFAN BLUE INNER SALT,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)O)cc1
-675232,CHEMBL1201281,CHLORAMPHENICOL SUCCINIC ACID,O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1
-675235,CHEMBL1201284,CINACALCET,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
-675237,CHEMBL1201286,OXYPHENONIUM,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
-675238,CHEMBL1201287,DEXBROMPHENIRAMINE,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1
-675239,CHEMBL1201288,DANTROLENE,O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1
-675240,CHEMBL1201289,CLINDAMYCIN PALMITATE,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC
-675242,CHEMBL1201291,IOXAGLIC ACID,CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I
-675244,CHEMBL1201293,ACAMPROSATE,CC(=O)NCCCS(=O)(=O)O
-675245,CHEMBL1201294,DIPHENOXYLATE,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
-675246,CHEMBL1201295,BITOLTEROL,Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1
-675251,CHEMBL1201300,IOTHALAMIC ACID,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
-675253,CHEMBL1201302,DEXAMETHASONE PHOSPHORIC ACID,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)COP(=O)(O)O
-675254,CHEMBL1201303,PYRVINIUM,Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1
-675255,CHEMBL1201304,INDOCYANINE GREEN ACID FORM,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21
-675259,CHEMBL1201308,IOFETAMINE,CC(C)NC(C)Cc1ccc(I)cc1
-675264,CHEMBL1201313,CHLOPHEDIANOL,CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl
-675265,CHEMBL1201314,VALGANCICLOVIR,CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21
-675268,CHEMBL1201317,TRICLOFOS,O=P(O)(O)OCC(Cl)(Cl)Cl
-675270,CHEMBL1201319,METARAMINOL,C[C@H](N)[C@H](O)c1cccc(O)c1
-675271,CHEMBL1201320,ESOMEPRAZOLE,COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
-675272,CHEMBL1201321,DIFENOXIN,N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1
-675273,CHEMBL1201322,THONZONIUM,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1
-675274,CHEMBL1201323,BETAZOLE,NCCc1cc[nH]n1
-675276,CHEMBL1201325,HEXOCYCLIUM,C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1
-675278,CHEMBL1201327,ACETRIZOIC ACID,CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I
-675279,CHEMBL1201328,CARPHENAZINE,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
-675280,CHEMBL1201329,TRIMETHAPHAN,O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1
-675286,CHEMBL1201335,GLYCOPYRRONIUM,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
-675287,CHEMBL1201336,FOSPHENYTOIN,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O
-675289,CHEMBL1201338,CYCLOPENTOLATE,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1
-675291,CHEMBL1201340,DIPHEMANIL,C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1
-675292,CHEMBL1201341,ECHOTHIOPHATE,CCOP(=O)(OCC)SCC[N+](C)(C)C
-675293,CHEMBL1201342,METHIXENE,CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1
-675296,CHEMBL1201345,TETRADECYL SULFURIC ACID,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O
-675297,CHEMBL1201346,BALSALAZIDE,O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1
-675298,CHEMBL1201347,ANILERIDINE,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1
-675299,CHEMBL1201348,MENADIOL DIPHOSPHORIC ACID,Cc1cc(OP(=O)(O)O)c2ccccc2c1OP(=O)(O)O
-675300,CHEMBL1201349,HEXAFLUORENIUM,C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21
-675303,CHEMBL1201352,RAPACURONIUM,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1
-675304,CHEMBL1201353,DEXCHLORPHENIRAMINE,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1
-675305,CHEMBL1201354,TRIDIHEXETHYL,CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1
-675307,CHEMBL1201356,METHYLERGONOVINE,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
-675679,CHEMBL1201728,DESVENLAFAXINE SUCCINATE,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O=C(O)CCC(=O)O
-675680,CHEMBL1201729,DRONEDARONE HYDROCHLORIDE,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.Cl
-675682,CHEMBL1201731,NEBIVOLOL HYDROCHLORIDE,Cl.OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1
-675684,CHEMBL1201733,PAZOPANIB HYDROCHLORIDE,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O.Cl
-675685,CHEMBL1201734,BENDAMUSTINE HYDROCHLORIDE,Cl.Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21
-675686,CHEMBL1201735,BUPROPION HYDROBROMIDE,Br.CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
-675691,CHEMBL1201740,NILOTINIB HYDROCHLORIDE MONOHYDRATE,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cl.O
-675694,CHEMBL1201743,SAXAGLIPTIN HYDROCHLORIDE,Cl.N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2
-675696,CHEMBL1201745,CHOLINE FENOFIBRATE,CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-].C[N+](C)(C)CCO
-675697,CHEMBL1201746,PRALATREXATE,C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
-675698,CHEMBL1201747,ALCAFTADINE,CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1
-675699,CHEMBL1201748,CABAZITAXEL,CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C
-675700,CHEMBL1201749,DIFLUPREDNATE,CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
-675703,CHEMBL1201752,IXABEPILONE,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1
-675704,CHEMBL1201753,PITAVASTATIN,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
-675705,CHEMBL1201754,RUFINAMIDE,NC(=O)c1cn(Cc2c(F)cccc2F)nn1
-675709,CHEMBL1201758,BEPOTASTINE,O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1
-675710,CHEMBL1201759,BEPOTASTINE BESYLATE,O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.O=S(=O)(O)c1ccccc1
-675711,CHEMBL1201760,BESIFLOXACIN,N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
-675712,CHEMBL1201761,BESIFLOXACIN HYDROCHLORIDE,Cl.N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
-675715,CHEMBL1201764,FESOTERODINE,CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1
-675716,CHEMBL1201765,FESOTERODINE FUMARATE,CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.O=C(O)/C=C/C(=O)O
-675717,CHEMBL1201766,FOSPROPOFOL,CC(C)c1cccc(C(C)C)c1OCOP(=O)(O)O
-675721,CHEMBL1201770,METHYLNALTREXONE BROMIDE,C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[Br-]
-675723,CHEMBL1201772,PRASUGREL,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2
-675724,CHEMBL1201773,PRASUGREL HYDROCHLORIDE,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2.Cl
-675725,CHEMBL1201774,SAPROPTERIN,C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1
-675726,CHEMBL1201775,SAPROPTERIN DIHYDROCHLORIDE,C[C@H](O)[C@H](O)[C@H]1CNc2[nH]c(N)nc(=O)c2N1.Cl.Cl
-675727,CHEMBL1201776,TAPENTADOL,CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C
-675728,CHEMBL1201777,TAPENTADOL HYDROCHLORIDE,CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C.Cl
-675731,CHEMBL1201780,CARGLUMIC ACID,NC(=O)N[C@@H](CCC(=O)O)C(=O)O
-675733,CHEMBL1201782,FOSAPREPITANT DIMEGLUMINE,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
-675735,CHEMBL1201784,HEXAMINOLEVULINATE,CCCCCCOC(=O)CCC(=O)CN
-675736,CHEMBL1201785,HEXAMINOLEVULINATE HYDROCHLORIDE,CCCCCCOC(=O)CCC(=O)CN.Cl
-675737,CHEMBL1201786,LAPYRIUM,CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1
-675738,CHEMBL1201787,LAPYRIUM CHLORIDE,CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1.[Cl-]
-675745,CHEMBL1201794,RIBOFLAVIN 5'-PHOSPHATE,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
-675812,CHEMBL1201863,DEXLANSOPRAZOLE,Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1
-675813,CHEMBL1201864,DIENOGEST,C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N
-675842,CHEMBL1201891,DEFLAZACORT,CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
-210388,CHEMBL1202,CIPROFLOXACIN HYDROCHLORIDE,Cl.O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
-678116,CHEMBL1204165,DILEVALOL HYDROCHLORIDE,C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1.Cl
-678138,CHEMBL1204187,GEPIRONE HYDROCHLORIDE,CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1.Cl
-213505,CHEMBL1205,NELFINAVIR MESYLATE,CS(=O)(=O)O.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
-213639,CHEMBL1206,ETHOPROPAZINE,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
-680641,CHEMBL1206690,PARECOXIB,CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1
-214701,CHEMBL1208,CINOXACIN,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
-682106,CHEMBL1208155,ELAGOLIX,COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
-682373,CHEMBL1208422,ROSE BENGAL FREE ACID,O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12
-682593,CHEMBL1208642,THIOSULFURIC ACID,O=S(O)(O)=S
-682597,CHEMBL1208646,THEOPHYLLINE GLYCINATE,Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCC(=O)O
-20027,CHEMBL121,ROSIGLITAZONE,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
-685006,CHEMBL1213165,DOLUTEGRAVIR SODIUM,C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12.[Na+]
-685091,CHEMBL1213250,CEFTOLOZANE SULFATE,Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1.O=S(=O)(O)O
-685092,CHEMBL1213251,CLOBENZOREX,CC(Cc1ccccc1)NCc1ccccc1Cl
-685093,CHEMBL1213252,CLORAZEPIC ACID,O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
-685193,CHEMBL1213351,PROPOXYPHENE,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C
-685336,CHEMBL1213492,GIVINOSTAT,CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1
-218758,CHEMBL1214,CARBENICILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
-685974,CHEMBL1214124,PERAMPANEL,N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O
-219334,CHEMBL1215,PHENYLEPHRINE,CNC[C@H](O)c1cccc(O)c1
-201284,CHEMBL121663,DEQUALINIUM CHLORIDE,Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-]
-221962,CHEMBL1218,RAMELTEON,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3
-222203,CHEMBL1219,RABEPRAZOLE,COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
-21697,CHEMBL122,ROFECOXIB,CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
-222633,CHEMBL1220,TINIDAZOLE,CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
-223819,CHEMBL1221,SULCONAZOLE,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
-688684,CHEMBL1222250,DEXTROSE,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
-226400,CHEMBL1223,PENICILLIN G POTASSIUM,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+]
-226880,CHEMBL1224,ACRIVASTINE,Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1
-227917,CHEMBL1228,OXYPHENBUTAZONE ANHYDROUS,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
-228121,CHEMBL1229,OSELTAMIVIR,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
-691562,CHEMBL1229211,DOLUTEGRAVIR,C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
-691867,CHEMBL1229517,VEMURAFENIB,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
-692664,CHEMBL1230314,ESTETROL ANHYDROUS,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O
-229058,CHEMBL1231,OXYBUTYNIN,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
-693924,CHEMBL1231574,LEVOMEFOLIC ACID,CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
-229172,CHEMBL1232,ERTAPENEM SODIUM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12.[Na+]
-230249,CHEMBL1233,CARISOPRODOL,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
-696227,CHEMBL1233877,KRYPTON,[Kr]
-230444,CHEMBL1234,DEFEROXAMINE MESYLATE,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O
-697236,CHEMBL1234886,OXYGEN,O=O
-697802,CHEMBL1235452,SULFUR,S1SSSSSSS1
-698665,CHEMBL1236315,TARTARIC ACID,O=C(O)[C@H](O)[C@@H](O)C(=O)O
-699152,CHEMBL1236802,XENON,[Xe]
-699171,CHEMBL1236821,XYLOSE,O=C[C@H](O)[C@@H](O)[C@H](O)CO
-230659,CHEMBL1237,LISINOPRIL ANHYDROUS,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
-699372,CHEMBL1237021,LURASIDONE,O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1
-699395,CHEMBL1237044,TRAMADOL,COc1cccc(C2(O)CCCCC2CN(C)C)c1
-699405,CHEMBL1237054,PLICAMYCIN,CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@@H]2C[C@@H](O)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@H](O)[C@@H](C)O1
-699406,CHEMBL1237055,HYDROMORPHONE HYDROCHLORIDE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5.Cl
-699412,CHEMBL1237061,PITAVASTATIN CALCIUM,O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Ca+2]
-699416,CHEMBL1237065,TRAMADOL HYDROCHLORIDE,COc1cccc(C2(O)CCCCC2CN(C)C)c1.Cl
-699417,CHEMBL1237066,CALCIUM GLUCEPTATE,O=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2]
-699421,CHEMBL1237070,MICAFUNGIN SODIUM,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)[O-])c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1.[Na+]
-699423,CHEMBL1237072,DIRITHROMYCIN,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@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O
-699431,CHEMBL1237080,GRANISETRON HYDROCHLORIDE,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2.Cl
-699433,CHEMBL1237082,MECAMYLAMINE HYDROCHLORIDE,CNC1(C)C2CCC(C2)C1(C)C.Cl
-699450,CHEMBL1237099,DOXACURIUM CHLORIDE,COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.[Cl-].[Cl-]
-699453,CHEMBL1237102,LEVOCABASTINE HYDROCHLORIDE,C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1.Cl
-699455,CHEMBL1237104,PROPOXYPHENE HYDROCHLORIDE,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.Cl
-699456,CHEMBL1237105,CARBOPROST TROMETHAMINE,CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O.NC(CO)(CO)CO
-699470,CHEMBL1237119,TREPROSTINIL,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O
-699473,CHEMBL1237122,CARBOPROST,CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
-699474,CHEMBL1237123,DOXACURIUM,COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
-699483,CHEMBL1237132,CLEVIDIPINE,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
-699486,CHEMBL1237135,MAPROTILINE HYDROCHLORIDE,CNCCCC12CCC(c3ccccc31)c1ccccc12.Cl
-230691,CHEMBL1238,AZELAIC ACID,O=C(O)CCCCCCCC(=O)O
-230966,CHEMBL1239,BENZYL BENZOATE,O=C(OCc1ccccc1)c1ccccc1
-230999,CHEMBL1240,PROPANTHELINE BROMIDE,CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Br-]
-231013,CHEMBL1241,TRIPELENNAMINE,CN(C)CCN(Cc1ccccc1)c1ccccn1
-701175,CHEMBL1241951,LETERMOVIR,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1
-231062,CHEMBL1242,PHENAZOPYRIDINE,Nc1ccc(/N=N/c2ccccc2)c(N)n1
-233590,CHEMBL1243,SULFABENZAMIDE,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1
-235211,CHEMBL1245,TRIMETHAPHAN CAMSYLATE,CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1
-25047,CHEMBL125,MILTEFOSINE,CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
-704148,CHEMBL1254682,LEVALLORPHAN,C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
-704633,CHEMBL1255654,TETRACAINE HYDROCHLORIDE,CCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl
-704719,CHEMBL1255739,METHAPYRILENE HYDROCHLORIDE,CN(C)CCN(Cc1cccs1)c1ccccn1.Cl
-704780,CHEMBL1255800,FIDAXOMICIN,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C
-238127,CHEMBL1256,ISOFLURANE,FC(F)OC(Cl)C(F)(F)F
-705121,CHEMBL1256137,CYSTEAMINE HYDROCHLORIDE,Cl.NCCS
-705377,CHEMBL1256391,PIRFENIDONE,Cc1ccc(=O)n(-c2ccccc2)c1
-705687,CHEMBL1256696,CARBETAPENTANE CITRATE,CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
-705778,CHEMBL1256786,FORMOTEROL,COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1
-705811,CHEMBL1256818,DEXTROMETHORPHAN HYDROBROMIDE,Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3.O
-705834,CHEMBL1256841,NIALAMIDE,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1
-705835,CHEMBL1256842,NOMIFENSINE MALEATE,CN1Cc2c(N)cccc2C(c2ccccc2)C1.O=C(O)/C=C\C(=O)O
-705952,CHEMBL1256958,EPINEPHRINE BITARTRATE,CNC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
-238429,CHEMBL1257,ENFLURANE,FC(F)OC(F)(F)C(F)Cl
-706035,CHEMBL1257040,TRIFLUOPERAZINE HYDROCHLORIDE,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl.Cl
-706068,CHEMBL1257073,TECOVIRIMAT,O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccc(C(F)(F)F)cc1
-239465,CHEMBL1259,METOCURINE,COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3
-708075,CHEMBL1259059,SOFOSBUVIR,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
-26280,CHEMBL126,LINEZOLID,CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
-240769,CHEMBL1261,CITRIC ACID,O=C(O)CC(O)(CC(=O)O)C(=O)O
-242303,CHEMBL1262,OXICONAZOLE,Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
-242716,CHEMBL1263,SALMETEROL,OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
-244450,CHEMBL1265,ADAPALENE,COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
-245084,CHEMBL1266,TETRAHYDROZOLINE,c1ccc2c(c1)CCCC2C1=NCCN1
-709600,CHEMBL1269025,EDOXABAN,CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1
-26386,CHEMBL127,MEROPENEM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12
-247401,CHEMBL1271,PENTOLINIUM,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
-10813,CHEMBL12713,SERTINDOLE,O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
-248669,CHEMBL1272,REPAGLINIDE,CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
-249414,CHEMBL1274,NILUTAMIDE,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
-249814,CHEMBL1275,PERGOLIDE MESYLATE,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O
-209964,CHEMBL127516,BUTAMBEN,CCCCOC(=O)c1ccc(N)cc1
-712273,CHEMBL1276308,MIFEPRISTONE,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
-250297,CHEMBL1278,NARATRIPTAN,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1
-250328,CHEMBL1279,FROVATRIPTAN,CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1
-27111,CHEMBL128,SUMATRIPTAN,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
-250508,CHEMBL1280,VERAPAMIL HYDROCHLORIDE,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl
-250908,CHEMBL1282,IMIQUIMOD,CC(C)Cn1cnc2c(N)nc3ccccc3c21
-11066,CHEMBL12856,INAMRINONE,Nc1cc(-c2ccncc2)c[nH]c1=O
-252155,CHEMBL1286,LEVETIRACETAM,CC[C@@H](C(N)=O)N1CCCC1=O
-714243,CHEMBL1287853,FEDRATINIB,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
-253862,CHEMBL1289,HALOPROGIN,Clc1cc(Cl)c(OCC#CI)cc1Cl
-715901,CHEMBL1289494,TIVOZANIB,COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC
-716009,CHEMBL1289601,LENVATINIB,COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O
-716337,CHEMBL1289926,AXITINIB,CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
-27307,CHEMBL129,ZIDOVUDINE,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
-254975,CHEMBL1290,PENBUTOLOL,CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1
-255221,CHEMBL1291,METIPRANOLOL,CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C
-255347,CHEMBL1292,CLOFAZIMINE,CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
-255373,CHEMBL1293,BETA CAROTENE,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
-255477,CHEMBL1294,QUINIDINE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
-255508,CHEMBL1295,BUTOCONAZOLE,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
-255510,CHEMBL1296,CEFOTIAM,CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1
-255534,CHEMBL1297,FENOPROFEN,CC(C(=O)O)c1cccc(Oc2ccccc2)c1
-789,CHEMBL13,METOPROLOL,COCCc1ccc(OCC(O)CNC(C)C)cc1
-27340,CHEMBL130,CHLORAMPHENICOL,O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
-257016,CHEMBL1301,HYDROXYSTILBAMIDINE,N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1
-258371,CHEMBL1303,ROTIGOTINE,CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
-258709,CHEMBL1305,ANTAZOLINE,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
-261343,CHEMBL1308,FOMEPIZOLE,Cc1cn[nH]c1
-27370,CHEMBL131,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
-263453,CHEMBL1311,ISOSORBIDE MONONITRATE,O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
-264400,CHEMBL1314,TIOPRONIN,CC(S)C(=O)NCC(=O)O
-738635,CHEMBL1314751,PROCHLORPERAZINE MALEATE,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
-739751,CHEMBL1315867,TERBUTALINE SULFATE,CC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O
-264453,CHEMBL1316,CARPROFEN,CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
-742171,CHEMBL1318287,PENTOLINIUM TARTRATE,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1.O=C([O-])[C@H](O)[C@@H](O)C(=O)O.O=C([O-])[C@H](O)[C@@H](O)C(=O)O
-266225,CHEMBL1321,PROCARBAZINE,CNNCc1ccc(C(=O)NC(C)C)cc1
-746768,CHEMBL1322884,PHENOTHRIN,CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C
-267163,CHEMBL1323,DARUNAVIR,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
-267825,CHEMBL1324,TOLCAPONE,Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
-271725,CHEMBL1328,PENTAGASTRIN,CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
-11715,CHEMBL13280,FLUNITRAZEPAM,CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
-754676,CHEMBL1330792,ACETARSONE,CC(=O)Nc1cc([As](=O)(O)O)ccc1O
-757917,CHEMBL1334033,PERHEXILINE MALEATE,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1.O=C(O)/C=C\C(=O)O
-276734,CHEMBL1336,SORAFENIB,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
-281549,CHEMBL1337,NITISINONE,O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
-11685,CHEMBL13376,CLOMETACIN,COc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1
-283529,CHEMBL1339,VARDENAFIL HYDROCHLORIDE,CCCc1nc(C)c2c(O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.Cl
-27609,CHEMBL134,CLONIDINE,Clc1cccc(Cl)c1NC1=NCCN1
-284208,CHEMBL1341,METHOXYFLURANE,COC(F)(F)C(Cl)Cl
-286065,CHEMBL1342,OXYBATE,O=C(O)CCCO
-289505,CHEMBL1345,GUANETHIDINE MONOSULFATE,N=C(N)NCCN1CCCCCCC1.O=S(=O)(O)O
-291960,CHEMBL1346,DARIFENACIN,NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
-297372,CHEMBL1349,VALACYCLOVIR,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21
-27626,CHEMBL135,ESTRADIOL,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
-299299,CHEMBL1350,TILUDRONIC ACID,O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O
-304381,CHEMBL1353,SODIUM BICARBONATE,O=C([O-])O.[Na+]
-304383,CHEMBL1354,SODIUM ACETATE,CC(=O)[O-].[Na+]
-224263,CHEMBL135400,ZOPICLONE,CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
-778083,CHEMBL1354199,METHSCOPOLAMINE BROMIDE,C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]
-304390,CHEMBL1355,SODIUM CITRATE,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
-304398,CHEMBL1356,SODIUM BENZOATE,O=C([O-])c1ccccc1.[Na+]
-780122,CHEMBL1356238,PYRITHIONE,[O-][n+]1ccccc1S
-304417,CHEMBL1357,SODIUM LACTATE,CC(O)C(=O)[O-].[Na+]
-781532,CHEMBL1357648,AMODIAQUINE HYDROCHLORIDE,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl.Cl.O.O
-304798,CHEMBL1358,FULVESTRANT,C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
-304903,CHEMBL1359,ERTAPENEM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
-306485,CHEMBL1360,ATRACURIUM,COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
-308174,CHEMBL1363,ARFORMOTEROL,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1
-308201,CHEMBL1364,PYRIDOXINE,Cc1ncc(CO)c(CO)c1O
-788028,CHEMBL1364144,METHYLPREDNISOLONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
-788435,CHEMBL1364551,MINAPRINE HYDROCHLORIDE,Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1.Cl.Cl
-791489,CHEMBL1367605,RITODRINE HYDROCHLORIDE,CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1.Cl
-311242,CHEMBL1368,"SODIUM PHOSPHATE, MONOBASIC",O=P([O-])(O)O.[Na+]
-27912,CHEMBL137,METRONIDAZOLE,Cc1ncc([N+](=O)[O-])n1CCO
-313314,CHEMBL1370,BUDESONIDE,CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
-315123,CHEMBL1371,CHLORZOXAZONE,O=c1[nH]c2cc(Cl)ccc2o1
-316787,CHEMBL1372,OXIGLUTATIONE,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
-317124,CHEMBL1373,MODAFINIL,NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
-798263,CHEMBL1374379,BENZONATATE,CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1
-799627,CHEMBL1375743,ZIPRASIDONE HYDROCHLORIDE,Cl.O.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
-320522,CHEMBL1377,PROGUANIL,CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
-320810,CHEMBL1378,THIETHYLPERAZINE,CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
-321707,CHEMBL1380,ABACAVIR,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
-321964,CHEMBL1382,TOLTERODINE,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
-806511,CHEMBL1382627,"SULFADIAZINE, SILVER",Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Ag+]
-325239,CHEMBL1384,KANAMYCIN,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
-328153,CHEMBL1387,NORETHYNODREL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C
-328158,CHEMBL1388,MONOBENZONE,Oc1ccc(OCc2ccccc2)cc1
-328164,CHEMBL1389,LEVONORGESTREL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
-29890,CHEMBL139,DICLOFENAC,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
-328201,CHEMBL1393,SPIRONOLACTONE,CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12
-228354,CHEMBL139367,PERAMIVIR ANHYDROUS,CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N
-328400,CHEMBL1395,METHYLTESTOSTERONE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
-334337,CHEMBL1397,POSACONAZOLE,CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
-822010,CHEMBL1398126,AMILORIDE HYDROCHLORIDE,Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N.O.O
-233553,CHEMBL139877,SULFACARBAMIDE,NC(=O)NS(=O)(=O)c1ccc(N)cc1
-337366,CHEMBL1399,ANASTROZOLE,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1
-892,CHEMBL14,CARBACHOL,C[N+](C)(C)CCOC(N)=O.[Cl-]
-338934,CHEMBL1401,NITAZOXANIDE,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
-826568,CHEMBL1402684,OXYPHENISATIN ACETATE,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1
-341382,CHEMBL1404,RANOLAZINE,COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1
-342897,CHEMBL1405,ESTRONE,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
-13456,CHEMBL14060,PHENOL,Oc1ccccc1
-345595,CHEMBL1409,FLUVOXAMINE MALEATE,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1.O=C(O)/C=C\C(=O)O
-33986,CHEMBL141,LAMIVUDINE,Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
-345872,CHEMBL1410,NONOXYNOL 9,CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
-835863,CHEMBL1411979,METHAPYRILENE,CN(C)CCN(Cc1cccs1)c1ccccn1
-352917,CHEMBL1412,PIPERAZINE,C1CNCCN1
-353011,CHEMBL1413,CICLOPIROX,Cc1cc(C2CCCCC2)n(O)c(=O)c1
-231925,CHEMBL141305,CYCLOFENIL,CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
-838204,CHEMBL1414320,SUXIBUZONE,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
-840903,CHEMBL1417019,MITOXANTRONE HYDROCHLORIDE,Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
-842060,CHEMBL1418176,METHANDROSTENOLONE,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
-358192,CHEMBL1419,SIBUTRAMINE,CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1
-359778,CHEMBL1420,PRALIDOXIME,C[n+]1ccccc1C=NO
-361469,CHEMBL1421,DASATINIB ANHYDROUS,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
-363589,CHEMBL1422,SITAGLIPTIN,N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
-364141,CHEMBL1423,PIMOZIDE,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
-238336,CHEMBL142438,NITROGEN,N#N
-364693,CHEMBL1425,MERCAPTOPURINE ANHYDROUS,Sc1ncnc2nc[nH]c12
-237007,CHEMBL142635,NAFTOPIDIL,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
-234541,CHEMBL142703,VILDAGLIPTIN,N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
-365248,CHEMBL1428,NIMODIPINE,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
-369179,CHEMBL1430,PENICILLAMINE,CC(C)(S)[C@@H](N)C(=O)O
-369464,CHEMBL1431,METFORMIN,CN(C)C(=N)NC(=N)N
-371546,CHEMBL1433,DOXYCYCLINE ANHYDROUS,C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
-371561,CHEMBL1434,MINOCYCLINE,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
-858397,CHEMBL1434513,NOREPINEPHRINE BITARTRATE,NC[C@H](O)c1ccc(O)c(O)c1.O.O=C(O)C(O)C(O)C(=O)O
-371631,CHEMBL1435,CEFAZOLIN,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1
-371655,CHEMBL1436,CEFUROXIME,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
-372912,CHEMBL1437,NOREPINEPHRINE,NC[C@H](O)c1ccc(O)c(O)c1
-14263,CHEMBL14370,REBOXETINE,CCOc1ccccc1OC(c1ccccc1)C1CNCCO1
-13949,CHEMBL14376,ILOPERIDONE,COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
-373856,CHEMBL1439,TAZOBACTAM SODIUM,C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
-373985,CHEMBL1440,TETRACYCLINE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
-374005,CHEMBL1441,ETHIONAMIDE,CCc1cc(C(N)=S)ccn1
-864943,CHEMBL1441059,ALBUTEROL SULFATE,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.O=S(=O)(O)O
-866306,CHEMBL1442422,DIBENZEPIN,CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21
-374064,CHEMBL1443,NAFCILLIN,CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
-374548,CHEMBL1444,LETROZOLE,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1
-377718,CHEMBL1445,FLUOXYMESTERONE,C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
-378124,CHEMBL1446,KANAMYCIN SULFATE,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O.O=S(=O)(O)O
-378207,CHEMBL1447,LINCOMYCIN,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1
-871360,CHEMBL1447476,BITHIONOLATE SODIUM,[Na+].[Na+].[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-]
-378218,CHEMBL1448,NICLOSAMIDE,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
-872071,CHEMBL1448187,FLUPHENAZINE HYDROCHLORIDE,Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
-378225,CHEMBL1449,TICARCILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O
-378315,CHEMBL1450,ATOVAQUONE,O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
-381691,CHEMBL1451,TRIAMCINOLONE,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
-876580,CHEMBL1452696,FEPRAZONE,CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
-384948,CHEMBL1454,LEVAMISOLE,c1ccc([C@H]2CN3CCSC3=N2)cc1
-878794,CHEMBL1454910,NITROXOLINE,O=[N+]([O-])c1ccc(O)c2ncccc12
-386327,CHEMBL1455,ALTRETAMINE,CN(C)c1nc(N(C)C)nc(N(C)C)n1
-386457,CHEMBL1456,MYCOPHENOLATE MOFETIL,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
-388373,CHEMBL1457,HYDROCODONE,COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
-390877,CHEMBL1460,DIDANOSINE,O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
-244737,CHEMBL146095,GLAFENINE,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12
-393942,CHEMBL1463,FLUCYTOSINE,Nc1nc(=O)[nH]cc1F
-887229,CHEMBL1463345,CANRENONE,C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
-394165,CHEMBL1464,WARFARIN,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
-394229,CHEMBL1465,PHENPROCOUMON,CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O
-394231,CHEMBL1466,DICUMAROL,O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
-395607,CHEMBL1467,ALLOPURINOL,Oc1ncnc2[nH]ncc12
-397873,CHEMBL1469,PHENYLBUTANOIC ACID,O=C(O)CCCc1ccccc1
-399361,CHEMBL1471,APREPITANT,C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
-896873,CHEMBL1472989,BISOPROLOL FUMARATE,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.O=C(O)/C=C/C(=O)O
-401141,CHEMBL1473,FLUTICASONE PROPIONATE,CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
-898773,CHEMBL1474889,CLOBUTINOL,CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1
-898847,CHEMBL1474963,BENZARONE,CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1
-402531,CHEMBL1475,TRIOXSALEN,Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
-403465,CHEMBL1477,CERIVASTATIN,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1
-405364,CHEMBL1479,DANAZOL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C
-43934,CHEMBL148,IMIPENEM ANHYDROUS,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12
-405365,CHEMBL1480,FELODIPINE,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
-405366,CHEMBL1481,GLIMEPIRIDE,CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O
-406520,CHEMBL1482,BETHANECHOL,CC(C[N+](C)(C)C)OC(N)=O
-406787,CHEMBL1483,ALBENDAZOLE,CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
-407549,CHEMBL1484,NICARDIPINE,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
-417163,CHEMBL1486,TENOFOVIR DISOPROXIL FUMARATE,CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.O=C(O)/C=C/C(=O)O
-417180,CHEMBL1487,ATORVASTATIN,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
-418344,CHEMBL1488,URACIL MUSTARD,Oc1ncc(N(CCCl)CCCl)c(O)n1
-418401,CHEMBL1489,AZACITIDINE,Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
-418411,CHEMBL1490,TRIHEXYPHENIDYL,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
-418414,CHEMBL1491,AMLODIPINE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
-418482,CHEMBL1492,DIPHENYLPYRALINE,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
-418484,CHEMBL1493,FLAVOXATE,Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O
-418489,CHEMBL1495,OXYPHENCYCLIMINE,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1
-418845,CHEMBL1496,ROSUVASTATIN,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
-419410,CHEMBL1497,BETAMETHASONE VALERATE,CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
-250525,CHEMBL149972,PHENOBARBITAL SODIUM,CCC1(c2ccccc2)C(=O)N=C([O-])NC1=O.[Na+]
-924160,CHEMBL1500276,OXELADIN,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1
-419542,CHEMBL1501,FLUOCINONIDE,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
-419598,CHEMBL1502,PANTOPRAZOLE,COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
-419601,CHEMBL1503,OMEPRAZOLE,COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
-419622,CHEMBL1504,TRIAMCINOLONE ACETONIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
-420985,CHEMBL1505,ALMOTRIPTAN,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12
-421007,CHEMBL1508,ESCITALOPRAM,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
-421032,CHEMBL1509,DROSPIRENONE,C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12
-421034,CHEMBL1510,ELETRIPTAN,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12
-421038,CHEMBL1511,ESTRADIOL VALERATE,CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
-421058,CHEMBL1512,FLUNISOLIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
-421066,CHEMBL1513,IRBESARTAN,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
-421070,CHEMBL1514,LEVOMETHADYL ACETATE,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
-421089,CHEMBL1515,METHIMAZOLE,Cn1ccnc1S
-939495,CHEMBL1515611,BROMISOVALUM,CC(C)C(Br)C(=O)NC(N)=O
-940358,CHEMBL1516474,TEGASEROD MALEATE,CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12.O=C(O)/C=C\C(=O)O
-421157,CHEMBL1517,OXYTETRACYCLINE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12
-421208,CHEMBL1518,PROPYLTHIOURACIL,CCCc1cc(=O)[nH]c(=S)[nH]1
-421317,CHEMBL1519,TRANDOLAPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21
-48701,CHEMBL152,CIDOFOVIR ANHYDROUS,Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1
-421326,CHEMBL1520,VARDENAFIL,CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12
-421332,CHEMBL1521,ZALEPLON,CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1
-421334,CHEMBL1522,ESZOPICLONE,CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
-947848,CHEMBL1523964,EPHEDRINE SULFATE,CN[C@@H](C)[C@H](O)c1ccccc1.CN[C@@H](C)[C@H](O)c1ccccc1.O=S(=O)(O)O
-948157,CHEMBL1524273,PHTHALYLSULFATHIAZOLE,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
-421902,CHEMBL1525,PERMETHRIN,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1
-255049,CHEMBL152684,BECLOBRATE,CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1
-426045,CHEMBL1528,SODIUM FLUORIDE,[F-].[Na+]
-952723,CHEMBL1528839,PHENFORMIN HYDROCHLORIDE,Cl.N=C(N)NC(=N)NCCc1ccccc1
-426067,CHEMBL1529,DIPHENIDOL HYDROCHLORIDE,Cl.OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
-954312,CHEMBL1530428,DEXAMETHASONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
-428747,CHEMBL1531,ETONOGESTREL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC
-428791,CHEMBL1532,QUINETHAZONE,CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1
-429174,CHEMBL1533,DESOGESTREL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC
-957194,CHEMBL1533310,HISTAMINE DIHYDROCHLORIDE,Cl.Cl.NCCc1c[nH]cn1
-429204,CHEMBL1534,RIBOFLAVIN,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
-958409,CHEMBL1534525,MIBEFRADIL DIHYDROCHLORIDE,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl
-429737,CHEMBL1535,HYDROXYCHLOROQUINE,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
-430124,CHEMBL1536,ERGOCALCIFEROL,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
-430506,CHEMBL1537,AZLOCILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
-430522,CHEMBL1538,TENOFOVIR DISOPROXIL,CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
-430546,CHEMBL1539,SULFADOXINE,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC
-51056,CHEMBL154,NAPROXEN,COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
-430597,CHEMBL1540,PENCICLOVIR,Nc1nc(O)c2ncn(CCC(CO)CO)c2n1
-430642,CHEMBL1541,CEFIXIME,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1
-431141,CHEMBL1542,AZATHIOPRINE,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
-433015,CHEMBL1544,LIOTHYRONINE,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
-436204,CHEMBL1546,HYDROXYAMPHETAMINE,CC(N)Cc1ccc(O)cc1
-437211,CHEMBL1547,THIAMINE ION,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
-439720,CHEMBL1549,HYDROCORTISONE CYPIONATE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1
-441571,CHEMBL1550,PHYTONADIONE,CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O
-442013,CHEMBL1551,URSODIOL,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
-443255,CHEMBL1555,GALANTAMINE HYDROBROMIDE,Br.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
-444077,CHEMBL1557,DOPAMINE HYDROCHLORIDE,Cl.NCCc1ccc(O)c(O)c1
-444191,CHEMBL1558,PRAZOSIN HYDROCHLORIDE,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC.Cl
-444419,CHEMBL1559,MICONAZOLE NITRATE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O
-444750,CHEMBL1560,CAPTOPRIL,C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
-445681,CHEMBL1561,MIGLITOL,OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
-986494,CHEMBL1562610,MECLOFENAMATE SODIUM,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.O.[Na+]
-446279,CHEMBL1563,DAUNORUBICIN HYDROCHLORIDE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
-447448,CHEMBL1564,DIPHENYLPYRALINE HYDROCHLORIDE,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl
-450864,CHEMBL1567,SUNITINIB MALATE,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.O=C(O)C[C@H](O)C(=O)O
-991212,CHEMBL1567328,OMEPRAZOLE MAGNESIUM,COc1ccc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Mg+2]
-16521,CHEMBL15677,FENCLOFENAC,O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl
-991941,CHEMBL1568057,METAPROTERENOL SULFATE,CC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O
-992160,CHEMBL1568276,NAFCILLIN SODIUM,CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+]
-992582,CHEMBL1568698,GANAXOLONE,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
-452635,CHEMBL1569,AMANTADINE HYDROCHLORIDE,Cl.NC12CC3CC(CC(C3)C1)C2
-453043,CHEMBL1570,SULFOXONE,O=S(O)CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)O)cc2)cc1
-453121,CHEMBL1571,TESTOLACTONE,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12
-255904,CHEMBL157101,KETOCONAZOLE,CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
-453520,CHEMBL1572,NETILMICIN,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
-453532,CHEMBL1574,PHENTERMINE,CC(C)(N)Cc1ccccc1
-453538,CHEMBL1576,ETHINAMATE,C#CC1(OC(N)=O)CCCCC1
-453564,CHEMBL1577,METHYCLOTHIAZIDE,CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
-16510,CHEMBL15770,SULINDAC,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
-453573,CHEMBL1578,ANISOTROPINE METHYLBROMIDE,CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C.[Br-]
-61680,CHEMBL158,AZTREONAM,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
-453578,CHEMBL1580,PENTOSTATIN,OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O
-453579,CHEMBL1581,PERINDOPRIL,CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC
-453719,CHEMBL1583,BACAMPICILLIN,CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
-453721,CHEMBL1584,PIPERACETAZINE,CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2
-453722,CHEMBL1585,PIPOBROMAN,O=C(CCBr)N1CCN(C(=O)CCBr)CC1
-453832,CHEMBL1587,POLYTHIAZIDE,CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
-16599,CHEMBL15870,INDOPROFEN,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
-453914,CHEMBL1588,THIAMINE,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[Cl-]
-454070,CHEMBL1589,ACETOHEXAMIDE,CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
-16654,CHEMBL15891,LINDANE,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl
-71516,CHEMBL159,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
-454076,CHEMBL1590,PSEUDOEPHEDRINE,CN[C@@H](C)[C@@H](O)c1ccccc1
-454084,CHEMBL1591,DEMECLOCYCLINE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12
-454141,CHEMBL1592,QUINAPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
-265957,CHEMBL159226,MOXISYLYTE,CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
-1017603,CHEMBL1593719,PHENICARBAZIDE,NC(=O)NNc1ccccc1
-1017790,CHEMBL1593906,LEVOPROPOXYPHENE NAPSYLATE,CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C.O=S(=O)(O)c1ccc2ccccc2c1
-454250,CHEMBL1594,PANTOTHENIC ACID,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O
-454306,CHEMBL1595,DIHYDROCODEINE,COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
-454373,CHEMBL1596,CARBENICILLIN INDANYL,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O
-454382,CHEMBL1597,DIMERCAPROL,OCC(S)CS
-454446,CHEMBL1599,CEPHAPIRIN,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1
-921,CHEMBL16,PHENYTOIN,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
-454514,CHEMBL1601,CEFONICID,O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12
-454576,CHEMBL1604,CEPHRADINE,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
-454578,CHEMBL1605,CEFTIBUTEN,Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1
-456266,CHEMBL1607,TOPOTECAN HYDROCHLORIDE,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl
-1031157,CHEMBL1607273,CETIRIZINE HYDROCHLORIDE,Cl.Cl.O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
-16498,CHEMBL16073,PHENACETIN,CCOc1ccc(NC(C)=O)cc1
-1031364,CHEMBL1607480,OXYTETRACYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.Cl
-16727,CHEMBL16080,TRICHLOROETHANE,CC(Cl)(Cl)Cl
-83724,CHEMBL161,CEFTRIAXONE,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1
-458912,CHEMBL1611,PHENYTOIN SODIUM,O=C1N=C([O-])NC1(c1ccccc1)c1ccccc1.[Na+]
-465356,CHEMBL1614,DESLANOSIDE,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1
-1037712,CHEMBL1614701,SELUMETINIB,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
-1038336,CHEMBL1615350,CLOMACRAN,CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21
-1038352,CHEMBL1615369,DABIGATRAN ETEXILATE MESYLATE,CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.CS(=O)(=O)O
-1038354,CHEMBL1615371,LEVOMEFOLATE CALCIUM,CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[Ca+2]
-1038355,CHEMBL1615372,LURASIDONE HYDROCHLORIDE,Cl.O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1
-1038357,CHEMBL1615374,VILAZODONE HYDROCHLORIDE,Cl.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
-1038389,CHEMBL1615438,LEVOCABASTINE,C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1
-1038390,CHEMBL1615439,PHENDIMETRAZINE,C[C@H]1[C@H](c2ccccc2)OCCN1C
-1038438,CHEMBL1615487,IODOXAMIC ACID,O=C(CCOCCOCCOCCOCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
-1038730,CHEMBL1615779,IOBENGUANE I 131,N=C(N)NCc1cccc([131I])c1
-466768,CHEMBL1617,RIFAXIMIN,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
-466810,CHEMBL1618,CEFAMANDOLE NAFATE,Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1.[Na+]
-467361,CHEMBL1619,CLADRIBINE,Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
-468199,CHEMBL1620,DIPHENHYDRAMINE HYDROCHLORIDE,CN(C)CCOC(c1ccccc1)c1ccccc1.Cl
-468656,CHEMBL1621,PALIPERIDONE,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O
-1044548,CHEMBL1621597,IPRATROPIUM,CC(C)[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
-469217,CHEMBL1622,FOLIC ACID,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
-469632,CHEMBL1623,MECLIZINE,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
-469690,CHEMBL1624,LEVOTHYROXINE,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
-469732,CHEMBL1625,OXYBENZONE,COc1ccc(C(=O)c2ccccc2)c(O)c1
-469763,CHEMBL1626,CLEMASTINE,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1
-1049461,CHEMBL1626570,HEXOCYCLIUM METHYLSULFATE,COS(=O)(=O)[O-].C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1
-1050258,CHEMBL1627367,FLUOROESTRADIOL,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](F)[C@@H]2O
-1051118,CHEMBL1628227,DOXEPIN,CN(C)CCC=C1c2ccccc2COc2ccccc21
-1051124,CHEMBL1628233,FLUORESCEIN SODIUM,O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12.[Na+].[Na+]
-1051125,CHEMBL1628234,DOXEPIN HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2COc2ccccc21.Cl
-1051276,CHEMBL1628385,PROCAINE BENZYLPENICILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CCOC(=O)c1ccc(N)cc1
-1051353,CHEMBL1628502,GABAPENTIN ENACARBIL,CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C
-1051355,CHEMBL1628504,RILPIVIRINE HYDROCHLORIDE,Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.Cl
-88100,CHEMBL163,RITONAVIR,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
-1052695,CHEMBL1630575,CASPOFUNGIN,CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
-1054485,CHEMBL1631694,FEXINIDAZOLE,CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1
-478059,CHEMBL1632,CEPHALOTHIN SODIUM,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+]
-479129,CHEMBL1633,KETOTIFEN FUMARATE,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
-480382,CHEMBL1637,GEMCITABINE HYDROCHLORIDE,Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
-480746,CHEMBL1639,ALISKIREN,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
-482031,CHEMBL1640,TRYPAN BLUE,Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O.[Na+].[Na+].[Na+].[Na+]
-483808,CHEMBL1641,HYDROCORTISONE PHOSPHORIC ACID,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O
-485100,CHEMBL1642,IMATINIB MESYLATE,CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
-485738,CHEMBL1643,RIBAVIRIN,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
-1058607,CHEMBL1643895,RAMOSETRON,Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
-485902,CHEMBL1644,CEFADROXIL,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
-1058777,CHEMBL1644029,POTASSIUM NITRATE,O=[N+]([O-])[O-].[K+]
-1059668,CHEMBL1644695,SODIUM IODIDE,[I-].[Na+]
-486421,CHEMBL1646,INDOCYANINE GREEN,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na+]
-18271,CHEMBL16476,PRONETALOL,CC(C)NCC(O)c1ccc2ccccc2c1
-486789,CHEMBL1648,ISRADIPINE,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
-487711,CHEMBL1650,CORTISONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
-1062164,CHEMBL1650443,TRELAGLIPTIN,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O
-1062308,CHEMBL1650559,PLAZOMICIN,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)OC[C@]1(C)O
-1062842,CHEMBL1650818,AMDINOCILLIN PIVOXIL,CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C
-490064,CHEMBL1652,AMBENONIUM,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
-1066078,CHEMBL1652606,CEFTOBIPROLE MEDOCARIL FREE ACID,Cc1oc(=O)oc1COC(=O)N1CC[C@@H](N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N/O)c5nsc(N)n5)[C@H]4SC3)C2=O)C1
-490981,CHEMBL1653,PHENIRAMINE MALEATE,CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O
-494630,CHEMBL1654,RISEDRONATE SODIUM,O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)(O)O.[Na+]
-495109,CHEMBL1655,TOREMIFENE,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1
-495572,CHEMBL1657,TAZAROTENE,CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
-496769,CHEMBL1658,RETAPAMULIN,C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
-496910,CHEMBL1659,CHLORPHENIRAMINE MALEATE,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
-497291,CHEMBL1660,RIFAPENTINE,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
-497330,CHEMBL1661,LACTITOL,OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
-498105,CHEMBL1663,PERFLUTREN,FC(F)(F)C(F)(F)C(F)(F)F
-499624,CHEMBL1664,FOSAMPRENAVIR,CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
-503213,CHEMBL1668,RESCINNAMINE,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
-504310,CHEMBL1670,MITOTANE,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
-505776,CHEMBL1671,PROPRANOLOL HYDROCHLORIDE,CC(C)NCC(O)COc1cccc2ccccc12.Cl
-508441,CHEMBL1675,VITAMIN A PALMITATE,CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
-508532,CHEMBL1676,FLUTICASONE FUROATE,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
-508604,CHEMBL1677,TACRINE HYDROCHLORIDE,Cl.Nc1c2c(nc3ccccc13)CCCC2
-280181,CHEMBL167731,PIXANTRONE,NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O
-508667,CHEMBL1678,DONEPEZIL HYDROCHLORIDE,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl
-510462,CHEMBL1679,LEUCOVORIN,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
-513301,CHEMBL1681,IODOHIPPURATE,O=C(O)CNC(=O)c1ccccc1I
-513323,CHEMBL1682,SORBITOL,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
-515027,CHEMBL1683,HYDROCORTISONE BUTYRATE,CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
-1073669,CHEMBL1683544,ERIBULIN MESYLATE,C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C.CS(=O)(=O)O
-1073717,CHEMBL1683590,ERIBULIN,C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C
-515239,CHEMBL1684,BENDROFLUMETHIAZIDE,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O
-518361,CHEMBL1685,DEZOCINE,C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2N
-279727,CHEMBL168815,CEVIMELINE,CC1OC2(CS1)CN1CCC2CC1
-1076140,CHEMBL1688530,ORITAVANCIN,CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
-524710,CHEMBL1689,TOLAZOLINE HYDROCHLORIDE,Cl.c1ccc(CC2=NCCN2)cc1
-1077322,CHEMBL1689063,AVIBACTAM,NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
-1078379,CHEMBL1689772,OMADACYCLINE,CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
-529987,CHEMBL1690,HYDROXYCHLOROQUINE SULFATE,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O
-543228,CHEMBL1691,BETAXOLOL HYDROCHLORIDE,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl
-543658,CHEMBL1692,IMIPRAMINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl
-543703,CHEMBL1693,DIETHYLPROPION HYDROCHLORIDE,CCN(CC)C(C)C(=O)c1ccccc1.Cl
-544432,CHEMBL1694,BENAZEPRIL HYDROCHLORIDE,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O.Cl
-544765,CHEMBL1695,TIAGABINE HYDROCHLORIDE,Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl
-545075,CHEMBL1696,DESIPRAMINE HYDROCHLORIDE,CNCCCN1c2ccccc2CCc2ccccc21.Cl
-545509,CHEMBL1697,DILTIAZEM HYDROCHLORIDE,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl
-1078456,CHEMBL1697686,CLOFOREX,CCOC(=O)NC(C)(C)Cc1ccc(Cl)cc1
-1078476,CHEMBL1697708,MEZLOCILLIN SODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
-1078515,CHEMBL1697751,ISAXONINE PHOSPHATE,CC(C)Nc1ncccn1.O=P(O)(O)O
-1078524,CHEMBL1697760,MUZOLIMINE,CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O
-1078532,CHEMBL1697768,SODIUM PICOSULFATE,O=S(=O)([O-])Oc1ccc(C(c2ccc(OS(=O)(=O)[O-])cc2)c2ccccn2)cc1.[Na+].[Na+]
-1078605,CHEMBL1697856,BUCETIN,CCOc1ccc(NC(=O)CC(C)O)cc1
-545956,CHEMBL1698,BUPROPION HYDROCHLORIDE,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl
-545974,CHEMBL1699,MEMANTINE HYDROCHLORIDE,CC12CC3CC(C)(C1)CC(N)(C3)C2.Cl
-1085,CHEMBL17,DICHLORPHENAMIDE,NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
-255947,CHEMBL170,QUININE,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
-546564,CHEMBL1700,SOTALOL HYDROCHLORIDE,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1.Cl
-547402,CHEMBL1701,MEPERIDINE HYDROCHLORIDE,CCOC(=O)C1(c2ccccc2)CCN(C)CC1.Cl
-547576,CHEMBL1702,ATOMOXETINE HYDROCHLORIDE,CNCC[C@@H](Oc1ccccc1C)c1ccccc1.Cl
-547681,CHEMBL1703,METFORMIN HYDROCHLORIDE,CN(C)C(=N)NC(=N)N.Cl
-548124,CHEMBL1705,CLONIDINE HYDROCHLORIDE,Cl.Clc1cccc(Cl)c1NC1=NCCN1
-548594,CHEMBL1706,NAPHAZOLINE HYDROCHLORIDE,Cl.c1ccc2c(CC3=NCCN3)cccc2c1
-548913,CHEMBL1707,LOPERAMIDE HYDROCHLORIDE,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.Cl
-549372,CHEMBL1709,SERTRALINE HYDROCHLORIDE,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
-282509,CHEMBL170988,PHENFORMIN,N=C(N)NC(=N)NCCc1ccccc1
-550053,CHEMBL1711,ISOPROTERENOL HYDROCHLORIDE,CC(C)NCC(O)c1ccc(O)c(O)c1.Cl
-1093573,CHEMBL1712842,MEPAZINE ACETATE,CC(=O)O.CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
-550303,CHEMBL1713,CHLORPROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl
-550657,CHEMBL1714,KETAMINE HYDROCHLORIDE,CNC1(c2ccccc2Cl)CCCCC1=O.Cl
-1095305,CHEMBL1714574,TERCONAZOLE,CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
-550857,CHEMBL1715,PIOGLITAZONE HYDROCHLORIDE,CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cl
-19569,CHEMBL17157,TERFENADINE,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
-550917,CHEMBL1716,CYPROHEPTADINE HYDROCHLORIDE,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.Cl
-551003,CHEMBL1717,TICLOPIDINE HYDROCHLORIDE,Cl.Clc1ccccc1CN1CCc2sccc2C1
-551147,CHEMBL1718,NALOXONE HYDROCHLORIDE,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl
-551224,CHEMBL1719,OLOPATADINE HYDROCHLORIDE,CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21.Cl
-551486,CHEMBL1720,PALONOSETRON HYDROCHLORIDE,Cl.O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
-552883,CHEMBL1722,METHYLPHENIDATE HYDROCHLORIDE,COC(=O)C(c1ccccc1)C1CCCCN1.Cl
-1102940,CHEMBL1722209,TOLTERODINE TARTRATE,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.O=C(O)C(O)C(O)C(=O)O
-553490,CHEMBL1723,ALFUZOSIN HYDROCHLORIDE,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC.Cl
-1103972,CHEMBL1723241,SULFACETAMIDE SODIUM,CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1.O.[Na+]
-554127,CHEMBL1724,MEPENZOLATE BROMIDE,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]
-554800,CHEMBL1725,IOPROMIDE,COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I
-554892,CHEMBL1726,NISOLDIPINE,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
-555972,CHEMBL1727,CEPHALEXIN ANHYDROUS,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
-557467,CHEMBL1728,LOMEFLOXACIN HYDROCHLORIDE,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl
-557741,CHEMBL1729,CISAPRIDE,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
-558106,CHEMBL1730,CEFOTAXIME,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
-558295,CHEMBL1731,MEZLOCILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
-558566,CHEMBL1732,DIHYDROERGOTAMINE,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
-561914,CHEMBL1734,SOLIFENACIN,O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1
-563318,CHEMBL1735,INDINAVIR SULFATE,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.O=S(=O)(O)O
-563573,CHEMBL1736,METRIZOIC ACID,CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I
-564291,CHEMBL1737,SILDENAFIL CITRATE,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
-567195,CHEMBL1738,DEXRAZOXANE,C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
-1117844,CHEMBL1738797,ALECTINIB,CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
-1118041,CHEMBL1738990,LEVOPROPOXYPHENE,CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C
-567201,CHEMBL1739,METOCURINE IODIDE,COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3.[I-].[I-]
-305519,CHEMBL174,AMPICILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
-1119564,CHEMBL1740513,ISAXONINE,CC(C)Nc1ncccn1
-570147,CHEMBL1741,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
-1120185,CHEMBL1741134,PICOSULFURIC ACID,O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1
-1121337,CHEMBL1742466,LANDIOLOL,CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1
-1121342,CHEMBL1742471,EBROTIDINE,NC(N)=Nc1nc(CSCCN/C=N/S(=O)(=O)c2ccc(Br)cc2)cs1
-1123018,CHEMBL1744447,ROSUVASTATIN CALCIUM,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]
-575670,CHEMBL1746,SODIUM PHENYLBUTYRATE,O=C([O-])CCCc1ccccc1.[Na+]
-577488,CHEMBL1747,TOBRAMYCIN,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O
-580438,CHEMBL1749,EDETATE DISODIUM ANHYDROUS,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.[Na+].[Na+]
-317909,CHEMBL175,DEXIBUPROFEN,CC(C)Cc1ccc([C@H](C)C(=O)O)cc1
-581569,CHEMBL1750,CLOFARABINE,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
-581814,CHEMBL1751,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](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
-581819,CHEMBL1752,DYPHYLLINE,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O
-293438,CHEMBL175247,ORLISTAT,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
-581843,CHEMBL1753,CLINDAMYCIN,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
-581848,CHEMBL1754,DOXAPRAM,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
-581850,CHEMBL1755,CONIVAPTAN,Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2
-581858,CHEMBL1756,ESTRAMUSTINE PHOSPHATE,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
-296388,CHEMBL175691,RILPIVIRINE,Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
-581859,CHEMBL1757,FOSFOMYCIN,C[C@@H]1O[C@@H]1P(=O)(O)O
-583322,CHEMBL1760,TERBUTALINE,CC(C)(C)NCC(O)c1cc(O)cc(O)c1
-583519,CHEMBL1761,PROCYCLIDINE HYDROCHLORIDE,Cl.OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1
-583520,CHEMBL1762,TOCAINIDE,Cc1cccc(C)c1NC(=O)C(C)N
-583522,CHEMBL1763,HYDROFLUMETHIAZIDE,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O
-583530,CHEMBL1764,LEVOMEPROMAZINE,COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2
-591037,CHEMBL1766,DESOXIMETASONE,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@H]1C(=O)CO
-1142451,CHEMBL1767408,DIQUAFOSOL TETRASODIUM,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
-594843,CHEMBL1768,BETHANECHOL CHLORIDE,CC(C[N+](C)(C)C)OC(N)=O.[Cl-]
-595277,CHEMBL1769,PROPOXYCAINE HYDROCHLORIDE,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC.Cl
-333157,CHEMBL177,AMIKACIN,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
-596044,CHEMBL1770,LEVAMISOLE HYDROCHLORIDE,Cl.c1ccc([C@H]2CN3CCSC3=N2)cc1
-1142547,CHEMBL1770248,ERTUGLIFLOZIN,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
-1143222,CHEMBL1770916,NIROGACESTAT,CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1
-598402,CHEMBL1771,CLOPIDOGREL,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
-598447,CHEMBL1773,CAPECITABINE,CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
-1145509,CHEMBL1774461,FLORBETAPIR F 18,CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])nc2)cc1
-1148185,CHEMBL1779710,EVOGLIPTIN,CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
-336913,CHEMBL178,DAUNORUBICIN,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
-20130,CHEMBL17860,LOFEXIDINE,CC(Oc1c(Cl)cccc1Cl)C1=NCCN1
-20100,CHEMBL17879,MARALIXIBAT CHLORIDE,CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O.[Cl-]
-300585,CHEMBL178803,BLONANSERIN,CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1
-1151796,CHEMBL1788132,LOFEXIDINE HYDROCHLORIDE,CC(Oc1c(Cl)cccc1Cl)C1=NCCN1.Cl
-1152049,CHEMBL1788385,TILBROQUINOL,Cc1cc(Br)c(O)c2ncccc12
-1152050,CHEMBL1788386,TETRAMETHRIN,CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C
-1152067,CHEMBL1788403,BIOALLETHRIN,C=CCC1=C(C)C(OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O
-1153493,CHEMBL1789842,INDACATEROL MALEATE,CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2.O=C(O)/C=C\C(=O)O
-1153572,CHEMBL1789941,RUXOLITINIB,N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
-1153672,CHEMBL1790041,RANITIDINE,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
-1158402,CHEMBL1795071,RUXOLITINIB PHOSPHATE,N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O
-1160052,CHEMBL1796997,HELIUM,[He]
-1160053,CHEMBL1796998,SULFUR HEXAFLUORIDE,FS(F)(F)(F)(F)F
-1096,CHEMBL18,ETHOXZOLAMIDE,CCOc1ccc2nc(S(N)(=O)=O)sc2c1
-1161221,CHEMBL1800159,RELUGOLIX,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
-299120,CHEMBL180022,NERATINIB,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
-1162878,CHEMBL1801800,METABROMSALAN,O=C(Nc1ccccc1)c1cc(Br)cc(Br)c1O
-1166082,CHEMBL1808388,BEXAGLIFLOZIN,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
-364859,CHEMBL181,DIAZOXIDE,CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1
-20372,CHEMBL18116,TOLOXATONE,Cc1cccc(N2CC(CO)OC2=O)c1
-365284,CHEMBL182,GANCICLOVIR,Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
-1178704,CHEMBL1834657,INFIGRATINIB PHOSPHATE,CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1.O=P(O)(O)O
-365538,CHEMBL184,ACYCLOVIR,Nc1nc2c(ncn2COCCO)c(=O)[nH]1
-308422,CHEMBL184412,DRONEDARONE,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
-20346,CHEMBL18442,PLERIXAFOR,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
-368538,CHEMBL185,FLUOROURACIL,O=c1[nH]cc(F)c(=O)[nH]1
-306486,CHEMBL185073,PANCURONIUM,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1
-1193367,CHEMBL1852688,INFIGRATINIB,CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
-372385,CHEMBL186,CEFEPIME,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1
-311503,CHEMBL186314,SODIUM CARBONATE,O=C([O-])[O-].[Na+].[Na+]
-1204084,CHEMBL1863513,INGENOL MEBUTATE,C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
-1205705,CHEMBL1865134,DIBUNIC ACID,CC(C)(C)c1ccc2c(S(=O)(=O)O)c(C(C)(C)C)ccc2c1
-1214046,CHEMBL1873475,IBRUTINIB,C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
-1215321,CHEMBL1874750,CINEPAZIDE,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC
-316600,CHEMBL187709,TRIPARANOL,CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1
-1228462,CHEMBL1887891,DEXFENFLURAMINE HYDROCHLORIDE,CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1.Cl
-1228747,CHEMBL1888176,TROSPIUM,O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
-1229711,CHEMBL1889140,ROPIVACAINE HYDROCHLORIDE,CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.Cl
-316539,CHEMBL188921,BUFLOMEDIL,COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
-314827,CHEMBL188952,PIRPROFEN,CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
-380567,CHEMBL189,MILRINONE,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
-319858,CHEMBL189963,PALBOCICLIB,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
-1240372,CHEMBL1899801,PERFLENAPENT,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
-1124,CHEMBL19,METHAZOLAMIDE,CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C
-1241099,CHEMBL1900528,TIOTROPIUM,C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12
-21459,CHEMBL19019,NALTREXONE,O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
-318390,CHEMBL190461,CANNABIDIOL,C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O
-1248678,CHEMBL1908307,FLOSEQUINAN,Cn1cc([S+](C)[O-])c(=O)c2ccc(F)cc21
-1248719,CHEMBL1908348,SPARTEINE SULFATE,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1.O.O.O.O.O.O=S(=O)(O)O
-1248730,CHEMBL1908359,SODIUM MONOFLUOROPHOSPHATE,O=P([O-])([O-])F.[Na+].[Na+]
-1248731,CHEMBL1908360,EVEROLIMUS,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
-1248732,CHEMBL1908361,LEVOLEUCOVORIN CALCIUM,Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2]
-1248741,CHEMBL1908370,FINAFLOXACIN,N#Cc1c(N2C[C@@H]3NCCO[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
-1248748,CHEMBL1908377,PYRVINIUM PAMOATE,Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)[O-])cc3ccccc23)c1O
-1248760,CHEMBL1908841,LEVOLEUCOVORIN,Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
-1248766,CHEMBL1908847,SPARTEINE,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1
-1248825,CHEMBL1908906,FLORBETABEN,CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)cc2)cc1
-1248836,CHEMBL1908917,FLUCICLOVINE,N[C@]1(C(=O)O)C[C@@H](F)C1
-1248838,CHEMBL1908919,FLORBETAPIR,CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)nc2)cc1
-1248996,CHEMBL1909072,PIPAMAZINE,NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
-1249052,CHEMBL1909282,FENCLOZIC ACID,O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1
-1249053,CHEMBL1909283,MEBANAZINE,CC(NN)c1ccccc1
-1249055,CHEMBL1909285,NITREFAZOLE,Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1
-1249056,CHEMBL1909286,PHENOXYPROPAZINE,CC(COc1ccccc1)NN
-1249058,CHEMBL1909288,TRIACETYLDIPHENOLISATIN,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)N(C(C)=O)c3ccccc32)cc1
-1249059,CHEMBL1909289,XENAZOIC ACID,CCOC(Nc1ccc(C(=O)O)cc1)C(=O)c1ccc(-c2ccccc2)cc1
-408842,CHEMBL191,LOSARTAN,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
-316765,CHEMBL191083,METHYLENE BLUE CATION,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1
-410802,CHEMBL192,SILDENAFIL,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
-21698,CHEMBL19236,MOXONIDINE,COc1nc(C)nc(Cl)c1NC1=NCCN1
-1270372,CHEMBL1929396,ANAGLIPTIN,Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1
-22873,CHEMBL19299,LOXOPROFEN,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
-419596,CHEMBL193,NIFEDIPINE,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
-321696,CHEMBL193240,ROFLUMILAST,O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
-328137,CHEMBL193482,ESTRIOL,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O
-23198,CHEMBL19393,LEVAMFETAMINE,C[C@@H](N)Cc1ccccc1
-23745,CHEMBL19449,IBUDILAST,CC(C)C(=O)c1c(C(C)C)nn2ccccc12
-1277157,CHEMBL1945778,IOFLUPANE,COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CCCF
-1277553,CHEMBL1946170,REGORAFENIB,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1
-23001,CHEMBL19490,ZOMEPIRAC,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
-1279554,CHEMBL1950576,DIHYDROSTREPTOMYCIN,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O
-1280054,CHEMBL1951071,ARFORMOTEROL TARTRATE,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.O=C(O)C(O)C(O)C(=O)O
-1280078,CHEMBL1951095,ERAVACYCLINE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12
-443348,CHEMBL196,ASCORBIC ACID,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
-1285392,CHEMBL1963681,AVANAFIL,COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl
-1285394,CHEMBL1963683,TAFLUPROST,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O
-325711,CHEMBL197084,TROFINETIDE,C[C@@]1(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCN1C(=O)CN
-1298870,CHEMBL1977579,STREPTOZOCIN,CN(N=O)C(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
-1304559,CHEMBL1983268,ENTRECTINIB,CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
-1304641,CHEMBL1983350,STIRIPENTOL,CC(C)(C)C(O)/C=C/c1ccc2c(c1)OCO2
-328601,CHEMBL198362,RIVAROXABAN,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
-1320257,CHEMBL1998966,PIFOXIME,C/C(=N\O)c1ccc(OCC(=O)N2CCCCC2)cc1
-97,CHEMBL2,PRAZOSIN,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
-1125,CHEMBL20,ACETAZOLAMIDE,CC(=O)Nc1nnc(S(N)(=O)=O)s1
-1326477,CHEMBL2005186,BELUMOSUDIL,CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1
-1330340,CHEMBL2009089,SELENIOUS ACID,O=[Se](O)O
-1331852,CHEMBL2010601,IVACAFTOR,CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
-1335827,CHEMBL2018096,IPRAGLIFLOZIN,OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
-339024,CHEMBL201960,PYROVALERONE,CCCC(C(=O)c1ccc(C)cc1)N1CCCC1
-1336997,CHEMBL2021422,FOSPROPOFOL DISODIUM,CC(C)c1cccc(C(C)C)c1OCOP(=O)([O-])[O-].[Na+].[Na+]
-1336998,CHEMBL2021423,MAGNESIUM SULFATE ANHYDROUS,O=S(=O)([O-])[O-].[Mg+2]
-1336999,CHEMBL2021424,POTASSIUM SULFATE,O=S(=O)([O-])[O-].[K+].[K+]
-1337005,CHEMBL2021430,DEXAMETHASONE SODIUM PHOSPHATE,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)COP(=O)([O-])[O-].[Na+].[Na+]
-1339278,CHEMBL2023895,HYDROXYSTILBAMIDINE ISETHIONATE,N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO
-1339281,CHEMBL2023898,DACLATASVIR,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
-1339907,CHEMBL2024517,CARIPRAZINE HYDROCHLORIDE,CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1.Cl
-1340277,CHEMBL2028019,CARIPRAZINE,CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
-1340892,CHEMBL2028661,AZILSARTAN MEDOXOMIL,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
-1340894,CHEMBL2028663,DABRAFENIB,CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
-1342488,CHEMBL2030434,FLUDEOXYGLUCOSE F 18,OC[C@H]1OC(O)[C@H]([18F])[C@@H](O)[C@@H]1O
-341064,CHEMBL203321,BRINCIDOFOVIR,CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O
-1344709,CHEMBL2035187,PACRITINIB,C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
-1347273,CHEMBL2040682,CICLESONIDE,CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
-1348550,CHEMBL2042122,FLUTEMETAMOL F 18,CNc1ccc(-c2nc3ccc(O)cc3s2)cc1[18F]
-1349878,CHEMBL2043437,GLASDEGIB,CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1
-340684,CHEMBL204656,ELVITEGRAVIR,COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C
-1351456,CHEMBL2048028,LIFITEGRAST,CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
-1351917,CHEMBL2048484,CANAGLIFLOZIN ANHYDROUS,Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
-343964,CHEMBL205596,CHOLIC ACID,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
-1355754,CHEMBL2062163,PHENDIMETRAZINE TARTRATE,C[C@H]1[C@H](c2ccccc2)OCCN1C.O=C(O)C(O)C(O)C(=O)O
-1355853,CHEMBL2062262,METARAMINOL BITARTRATE,C[C@H](N)[C@H](O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O
-1355855,CHEMBL2062264,PHENYLEPHRINE BITARTRATE,CNC[C@H](O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O
-1355857,CHEMBL2062266,DIHYDROCODEINE BITARTRATE,COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341.O=C(O)C(O)C(O)C(=O)O
-1355867,CHEMBL2062276,LEVALLORPHAN TARTRATE,C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O=C(O)C(O)C(O)C(=O)O
-1355926,CHEMBL2062335,METOPROLOL TARTRATE,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)C(O)C(O)C(=O)O
-341603,CHEMBL206253,NETUPITANT,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
-1356484,CHEMBL2063090,GRAZOPREVIR ANHYDROUS,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
-1357436,CHEMBL2064032,VONOPRAZAN FUMARATE,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1.O=C(O)/C=C/C(=O)O
-1359037,CHEMBL2068723,CALCIUM METRIZOATE,CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.[Ca+2]
-1359038,CHEMBL2068724,ACAMPROSATE CALCIUM,CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2]
-1359039,CHEMBL2068725,IPODATE CALCIUM,CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.[Ca+2]
-1359178,CHEMBL2068864,FLUDEOXYGLUCOSE,OC[C@H]1OC(O)[C@H](F)[C@@H](O)[C@@H]1O
-1359198,CHEMBL2068884,SODIUM GLUCONATE,O=C([O-])[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.[Na+]
-348726,CHEMBL207538,BREXANOLONE,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
-1363360,CHEMBL2079130,VONOPRAZAN,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1
-1363818,CHEMBL2079587,STANOZOLOL,C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
-1364024,CHEMBL2079793,PENCICLOVIR SODIUM,Nc1nc([O-])c2ncn(CCC(CO)CO)c2n1.[Na+]
-1369602,CHEMBL2095206,BOSUTINIB MONOHYDRATE,COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl.O
-1369603,CHEMBL2095207,CHOLINE C-11,C[N+](C)([11CH3])CCO.[Cl-]
-1369604,CHEMBL2095208,COBICISTAT,CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
-1369605,CHEMBL2095209,ICOSAPENT ETHYL,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC
-1369607,CHEMBL2095211,LORCASERIN HYDROCHLORIDE,C[C@H]1CNCCc2ccc(Cl)cc21.Cl
-1369608,CHEMBL2095212,MIRABEGRON,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1
-1369640,CHEMBL2096631,CLORAZEPATE DIPOTASSIUM,O=C([O-])C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O.[K+].[K+].[OH-]
-1369642,CHEMBL2096633,MAGNESIUM TRISILICATE,O=[Si]([O-])O[Si]([O-])([O-])O[Si](=O)[O-].[Mg+2].[Mg+2]
-1369644,CHEMBL2096635,UREA C 14,N[14C](N)=O
-1369651,CHEMBL2096642,INAMRINONE LACTATE,CC(O)C(=O)O.Nc1cc(-c2ccncc2)c[nH]c1=O
-1369655,CHEMBL2096646,AMINOSALICYLATE SODIUM,Nc1ccc(C(=O)[O-])c(O)c1.O.O.[Na+]
-1369657,CHEMBL2096648,UREA C 13,N[13C](N)=O
-1369659,CHEMBL2096650,SODIUM THIOSULFATE,O.O.O.O.O.O=S([O-])([O-])=S.[Na+].[Na+]
-1159,CHEMBL21,SULFANILAMIDE,Nc1ccc(S(N)(=O)=O)cc1
-1376006,CHEMBL2103736,FENOPROFEN CALCIUM,CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.O.O.[Ca+2]
-1376008,CHEMBL2103738,LITHIUM CITRATE,O.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+]
-1376009,CHEMBL2103739,EMEDASTINE DIFUMARATE,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
-1376011,CHEMBL2103741,LEVOTHYROXINE SODIUM,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].O.[Na+]
-1376013,CHEMBL2103743,TOFACITINIB CITRATE,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
-1376014,CHEMBL2103744,MORPHINE SULFATE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.O.O.O.O.O.O=S(=O)(O)O
-1376065,CHEMBL2103795,AZILSARTAN KAMEDOXOMIL,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[n-]2)cc1.[K+]
-1376072,CHEMBL2103802,DAPAGLIFLOZIN PROPANEDIOL,CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.C[C@H](O)CO.O
-1376092,CHEMBL2103822,TASIMELTEON,CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2
-1376097,CHEMBL2103827,DROXIDOPA,N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1
-1376100,CHEMBL2103830,FOSTAMATINIB,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC
-1376107,CHEMBL2103837,TAFAMIDIS,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
-1376114,CHEMBL2103844,PIXANTRONE DIMALEATE,NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
-1376124,CHEMBL2103854,OMADACYCLINE TOSYLATE,CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cc1ccc(S(=O)(=O)O)cc1
-1376138,CHEMBL2103868,CABOZANTINIB S-MALATE,COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC.O=C(O)C[C@H](O)C(=O)O
-1376140,CHEMBL2103870,LUMACAFTOR,Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1
-1376142,CHEMBL2103872,CEFTOLOZANE,Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1
-1376143,CHEMBL2103873,MACITENTAN,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
-1376145,CHEMBL2103875,TRAMETINIB,CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
-1376147,CHEMBL2103877,EFINACONAZOLE,C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1
-1376153,CHEMBL2103883,AVATROMBOPAG,O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
-1376406,CHEMBL2104136,CLOMACRAN PHOSPHATE,CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21.O=P(O)(O)O
-1376557,CHEMBL2104287,DIBENZEPIN HYDROCHLORIDE,CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21.Cl
-1376685,CHEMBL2104415,MOXIDECTIN,CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C
-1376759,CHEMBL2104489,ANAGESTONE ACETATE,CC(=O)O[C@]1(C(C)=O)CCC2[C@@H]3C[C@H](C)C4=CCCC[C@]4(C)[C@H]3CC[C@@]21C
-1376807,CHEMBL2104537,AMOPROXAN,COc1cc(C(=O)OC(COCCC(C)C)CN2CCOCC2)cc(OC)c1OC
-1377063,CHEMBL2104793,PYROVALERONE HYDROCHLORIDE,CCCC(C(=O)c1ccc(C)cc1)N1CCCC1.Cl
-1377180,CHEMBL2104910,SULFADICRAMIDE,CC(C)=CC(=O)NS(=O)(=O)c1ccc(N)cc1
-1377263,CHEMBL2104993,VORTIOXETINE,Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
-1377293,CHEMBL2105023,INDIGOTINDISULFONATE SODIUM,O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]
-1377494,CHEMBL2105224,PHOLCODINE,CN1CC[C@]23c4c5ccc(OCCN6CCOCC6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
-1377503,CHEMBL2105233,PROXIBARBAL,C=CCC1(CC(C)O)C(=O)NC(=O)NC1=O
-1377518,CHEMBL2105248,POTASSIUM BITARTRATE,O=C([O-])[C@H](O)[C@@H](O)C(=O)O.[K+]
-1377545,CHEMBL2105275,PROPYLHEXEDRINE,CNC(C)CC1CCCCC1
-1377615,CHEMBL2105345,PROPANIDID,CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1
-1377665,CHEMBL2105395,OSPEMIFENE,OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1
-1377690,CHEMBL2105420,TAUROLIDINE,O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1
-1377728,CHEMBL2105458,THENALIDINE,CN1CCC(N(Cc2cccs2)c2ccccc2)CC1
-1377767,CHEMBL2105497,ZIPEPROL,COC(CN1CCN(CC(O)C(OC)c2ccccc2)CC1)c1ccccc1
-1377797,CHEMBL2105527,TETRAZEPAM,CN1C(=O)CN=C(C2=CCCCC2)c2cc(Cl)ccc21
-1377836,CHEMBL2105566,FENPROPOREX,CC(Cc1ccccc1)NCCC#N
-1377851,CHEMBL2105581,VERALIPRIDE,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
-1377883,CHEMBL2105613,DIVALPROEX SODIUM,CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-].[Na+]
-1377899,CHEMBL2105629,VINFLUNINE DITARTRATE,CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[C@@H](C(C)(F)F)CN(Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
-1377907,CHEMBL2105637,DELAFLOXACIN,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F
-1377908,CHEMBL2105638,DELAFLOXACIN MEGLUMINE,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F
-1377918,CHEMBL2105648,PALOVAROTENE,CC1(C)CCC(C)(C)c2cc(Cn3cccn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21
-1377932,CHEMBL2105662,LOMITAPIDE MESYLATE,CS(=O)(=O)O.O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
-1377939,CHEMBL2105669,TEDIZOLID PHOSPHATE,Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1
-1377945,CHEMBL2105675,TAFAMIDIS MEGLUMINE,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
-1377950,CHEMBL2105680,RIFAMYCIN SODIUM,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.[Na+]
-1377952,CHEMBL2105682,EDOXABAN TOSYLATE,CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1.Cc1ccc(S(=O)(=O)O)cc1
-1377954,CHEMBL2105684,SELUMETINIB SULFATE,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21.O=S(=O)(O)O
-1377959,CHEMBL2105689,LULICONAZOLE,N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1
-1377965,CHEMBL2105695,TELOTRISTAT ETHYL,CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1
-1377970,CHEMBL2105700,BEDAQUILINE FUMARATE,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12.O=C(O)/C=C/C(=O)O
-1377974,CHEMBL2105704,LENVATINIB MESYLATE,COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O.CS(=O)(=O)O
-1377978,CHEMBL2105708,PONATINIB HYDROCHLORIDE,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cl
-1377979,CHEMBL2105709,QUIZARTINIB DIHYDROCHLORIDE,CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1.Cl.Cl
-1377981,CHEMBL2105711,TOFOGLIFLOZIN,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.O
-1377982,CHEMBL2105712,AFATINIB DIMALEATE,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
-1377987,CHEMBL2105717,CABOZANTINIB,COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
-1377989,CHEMBL2105719,DACOMITINIB,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1.O
-1377990,CHEMBL2105720,LESINURAD,O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12
-1377999,CHEMBL2105729,DABRAFENIB MESYLATE,CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1.CS(=O)(=O)O
-1378002,CHEMBL2105732,LEVOMILNACIPRAN HYDROCHLORIDE,CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN.Cl
-1378005,CHEMBL2105735,ASUNAPREVIR,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
-1378007,CHEMBL2105737,SONIDEGIB,Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1
-1378010,CHEMBL2105740,SITAXENTAN SODIUM,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)[N-]c1onc(C)c1Cl)OCO2.[Na+]
-1378011,CHEMBL2105741,TRAMETINIB DIMETHYL SULFOXIDE,CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1.C[S+](C)[O-]
-1378013,CHEMBL2105743,OLODATEROL HYDROCHLORIDE,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1.Cl
-1378015,CHEMBL2105745,GLYCEROL PHENYLBUTYRATE,O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1
-1378018,CHEMBL2105748,PRUCALOPRIDE SUCCINATE,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1.O=C(O)CCC(=O)O
-1378019,CHEMBL2105749,SAMIDORPHAN L-MALATE,NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3.O=C(O)C[C@H](O)C(=O)O
-1378024,CHEMBL2105754,TRELAGLIPTIN SUCCINATE,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O.O=C(O)CCC(=O)O
-1378025,CHEMBL2105755,NALDEMEDINE,CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1
-1378026,CHEMBL2105756,TIVOZANIB HYDROCHLORIDE,COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC.Cl.O
-1378028,CHEMBL2105758,AVATROMBOPAG MALEATE,O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1.O=C(O)/C=C\C(=O)O
-1378029,CHEMBL2105759,BARICITINIB,CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
-1378030,CHEMBL2105760,BREXPIPRAZOLE,O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1
-1378032,CHEMBL2105762,OMARIGLIPTIN,CS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
-1378097,CHEMBL2105827,"GLYCEROL, IODINATED",CC(I)C1OCC(CO)O1
-1378167,CHEMBL2105897,BARIUM SULFATE,O=S(=O)([O-])[O-].[Ba+2]
-1378211,CHEMBL2105941,AMOBARBITAL SODIUM,CCC1(CCC(C)C)C(=O)N=C([O-])NC1=O.[Na+]
-1378389,CHEMBL2106119,CALCIUM GLUCONATE,O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2]
-1378425,CHEMBL2106155,ENCAINIDE HYDROCHLORIDE,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1.Cl
-1378465,CHEMBL2106195,DEXMEDETOMIDINE HYDROCHLORIDE,Cc1cccc([C@H](C)c2c[nH]cn2)c1C.Cl
-1378487,CHEMBL2106217,FENFLURAMINE HYDROCHLORIDE,CCNC(C)Cc1cccc(C(F)(F)F)c1.Cl
-1378588,CHEMBL2106318,IOTHALAMATE SODIUM I 125,CNC(=O)c1c(I)c(NC(C)=O)c([125I])c(C(=O)[O-])c1[125I].[Na+]
-1378753,CHEMBL2106483,VILOXAZINE HYDROCHLORIDE,CCOc1ccccc1OCC1CNCCO1.Cl
-1378826,CHEMBL2106556,CYCLOBARBITAL CALCIUM,CCC1(C2=CCCCC2)C(=O)[N-]C(=O)NC1=O.CCC1(C2=CCCCC2)C(=O)[N-]C(=O)NC1=O.[Ca+2]
-1378885,CHEMBL2106615,BAZEDOXIFENE ACETATE,CC(=O)O.Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12
-1378913,CHEMBL2106643,MYCOPHENOLATE SODIUM,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)[O-])C(=O)OC2.[Na+]
-1379064,CHEMBL2106794,NAFTAZONE,NC(=O)N/N=C1\C=Cc2ccccc2C1=O
-1379099,CHEMBL2106829,METHAQUALONE HYDROCHLORIDE,Cc1ccccc1-n1c(C)nc2ccccc2c1=O.Cl
-1379177,CHEMBL2106907,METHIODAL SODIUM,O=S(=O)([O-])CI.[Na+]
-1379185,CHEMBL2106915,METHOPHOLINE,COc1cc2c(cc1OC)C(CCc1ccc(Cl)cc1)N(C)CC2
-1379209,CHEMBL2106939,POLIHEXANIDE,CCCCCCNC(=N)NC(=N)N
-1379337,CHEMBL2107067,TESTOSTERONE UNDECANOATE,CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
-1379445,CHEMBL2107175,RANELIC ACID,N#Cc1c(N(CC(=O)O)CC(=O)O)sc(C(=O)O)c1CC(=O)O
-1379484,CHEMBL2107214,IOMEPROL,CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
-1379509,CHEMBL2107239,IOXITALAMIC ACID,CC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c1I
-1379523,CHEMBL2107253,SULFADIMETHOXINE SODIUM,COc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(OC)n1.[Na+]
-1379530,CHEMBL2107260,SULFAMERAZINE SODIUM,Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1.[Na+]
-1379603,CHEMBL2107333,DIMETHYL FUMARATE,COC(=O)/C=C/C(=O)OC
-1379624,CHEMBL2107354,MIFAMURTIDE,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC.O.[Na+]
-1379625,CHEMBL2107355,MIGALASTAT HYDROCHLORIDE,Cl.OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
-1379630,CHEMBL2107360,PALIPERIDONE PALMITATE,CCCCCCCCCCCCCCCC(=O)OC1CCCn2c1nc(C)c(CCN1CCC(c3noc4cc(F)ccc34)CC1)c2=O
-1379651,CHEMBL2107381,URIDINE TRIACETATE,CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
-1379653,CHEMBL2107383,VERNAKALANT HYDROCHLORIDE,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC.Cl
-1379656,CHEMBL2107386,VORAPAXAR SULFATE,CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1.O=S(=O)(O)O
-1379657,CHEMBL2107387,VORTIOXETINE HYDROBROMIDE,Br.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
-1379701,CHEMBL2107431,LYNESTRENOL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
-1379765,CHEMBL2107495,TEMAFLOXACIN HYDROCHLORIDE,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1.Cl
-1379789,CHEMBL2107519,CHLORNAPHAZINE,ClCCN(CCCl)c1ccc2ccccc2c1
-1379795,CHEMBL2107525,SODIUM PHOSPHATE P 32,O=[32P]([O-])([O-])O.[Na+].[Na+]
-1379824,CHEMBL2107554,SODIUM DIBUNATE,CC(C)(C)c1ccc2c(S(=O)(=O)[O-])c(C(C)(C)C)ccc2c1.[Na+]
-1379830,CHEMBL2107560,"SODIUM PHOSPHATE, DIBASIC",O.O.O=P([O-])([O-])O.[Na+].[Na+]
-1379996,CHEMBL2107726,ARIMOCLOMOL,[O-][n+]1cccc(/C(Cl)=N/OC[C@H](O)CN2CCCCC2)c1
-1380067,CHEMBL2107797,NORGESTREL,C#CC1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
-1380069,CHEMBL2107799,FLURPIRIDAZ F 18,CC(C)(C)n1ncc(OCc2ccc(COCC[18F])cc2)c(Cl)c1=O
-1380076,CHEMBL2107806,TALAPORFIN SODIUM,C=Cc1c(C)c2cc3nc(c(CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)[O-])[C@@H](CCC(=O)[O-])[C@@H]3C.[Na+].[Na+].[Na+].[Na+]
-1380085,CHEMBL2107815,TREPROSTINIL DIOLAMINE,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O.OCCNCCO
-1380086,CHEMBL2107816,RADIUM RA 223 DICHLORIDE,Cl[223Ra]Cl
-1380087,CHEMBL2107817,AVIBACTAM SODIUM,NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
-1380095,CHEMBL2107825,TENOFOVIR ALAFENAMIDE,CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
-1380096,CHEMBL2107826,VIBEGRON,O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21
-1380100,CHEMBL2107830,EMPAGLIFLOZIN,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
-1380101,CHEMBL2107831,LUSUTROMBOPAG,CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC
-1380104,CHEMBL2107834,RIOCIGUAT,COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N
-1382322,CHEMBL2109882,TRISILICATE,O=[Si](O)O[Si](O)(O)O[Si](=O)O
-1382807,CHEMBL2110367,TRIMETHOPRIM SULFATE,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.O=S(=O)(O)O
-1382808,CHEMBL2110368,BETHANIDINE SULFATE,C/N=C(\NC)NCc1ccccc1.C/N=C(\NC)NCc1ccccc1.O=S(=O)(O)O
-1382812,CHEMBL2110372,RANITIDINE HYDROCHLORIDE,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.Cl
-1382997,CHEMBL2110557,RUBIDIUM CHLORIDE,[Cl-].[Rb+]
-1383028,CHEMBL2110588,ELIGLUSTAT,CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
-1383076,CHEMBL2110636,BUNAMIODYL,CCCC(=O)Nc1c(I)cc(I)c(/C=C(\CC)C(=O)O)c1I
-1383165,CHEMBL2110725,VINFLUNINE,CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[C@@H](C(C)(F)F)CN(Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32
-1383171,CHEMBL2110731,TOFOGLIFLOZIN ANHYDROUS,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
-1383172,CHEMBL2110732,DACOMITINIB ANHYDROUS,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
-1383402,CHEMBL2110962,MEFENOREX,CC(Cc1ccccc1)NCCCCl
-1383418,CHEMBL2110978,METHIODAL,O=S(=O)(O)CI
-1383537,CHEMBL2111097,LEVAMLODIPINE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl
-1383540,CHEMBL2111100,MIFAMURTIDE ACID,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC
-1383541,CHEMBL2111101,PIMAVANSERIN,CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
-1383552,CHEMBL2111112,VERNAKALANT,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC
-1383626,CHEMBL2111186,TALAPORFIN,C=Cc1c(C)c2cc3nc(c(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C
-1383627,CHEMBL2111187,RADIUM DICHLORIDE,Cl[Ra]Cl
-1383722,CHEMBL2111286,RANITIDINE BISMUTH CITRATE,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Bi+3]
-351701,CHEMBL211456,EPHEDRINE,CN[C@@H](C)[C@H](O)c1ccccc1
-353902,CHEMBL211471,NEOSTIGMINE METHYLSULFATE,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-]
-26451,CHEMBL21333,PRANLUKAST,O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCCCCc2ccccc2)cc1
-1406675,CHEMBL2134724,IPRATROPIUM BROMIDE,CC(C)[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O.[Br-]
-1410635,CHEMBL2138684,FROVATRIPTAN SUCCINATE,CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.O.O=C(O)CCC(=O)O
-1417028,CHEMBL2145077,IVABRADINE HYDROCHLORIDE,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2.Cl
-1418014,CHEMBL2146063,CHLORTETRACYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12.Cl
-1418053,CHEMBL2146102,EPHEDRINE HYDROCHLORIDE,CN[C@@H](C)[C@H](O)c1ccccc1.Cl
-1418074,CHEMBL2146123,METHACYCLINE HYDROCHLORIDE,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.Cl
-1418075,CHEMBL2146124,CEFUROXIME SODIUM,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1.[Na+]
-1418091,CHEMBL2146140,ESOMEPRAZOLE STRONTIUM,COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.O.O.O.O.[Sr+2]
-1418097,CHEMBL2146146,ATROPINE SULFATE,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O=S(=O)(O)O
-1420377,CHEMBL2146883,COBIMETINIB,O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
-1421280,CHEMBL2147777,TENELIGLIPTIN,Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
-360671,CHEMBL215303,GARENOXACIN,C[C@H]1NCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21
-26653,CHEMBL21536,XANOMELINE,CCCCCCOc1nsnc1C1=CCCN(C)C1
-1425665,CHEMBL2159122,ELUXADOLINE,COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O
-1428762,CHEMBL2165326,APROCITENTAN,NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
-27713,CHEMBL21731,MAPROTILINE,CNCCCC12CCC(c3ccccc31)c1ccccc12
-1439217,CHEMBL2178422,RIMEGEPANT,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F
-1442757,CHEMBL2181927,FINERENONE,CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2
-360237,CHEMBL218291,FORODESINE,O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12
-360720,CHEMBL218394,BOCEPREVIR,CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
-366274,CHEMBL218490,DORZOLAMIDE,CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
-365195,CHEMBL218650,DELAMANID,C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
-27104,CHEMBL21869,DIBROMSALAN,O=C(Nc1ccc(Br)cc1)c1cc(Br)ccc1O
-1216,CHEMBL22,TRIMETHOPRIM,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
-366278,CHEMBL220491,BRINZOLAMIDE,CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
-366279,CHEMBL220492,TOPIRAMATE,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
-1445435,CHEMBL2205807,ABAMETAPIR,Cc1ccc(-c2ccc(C)cn2)nc1
-1445828,CHEMBL2206196,PAROMOMYCIN SULFATE,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O
-370168,CHEMBL221326,DIQUAFOSOL,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
-1448219,CHEMBL2216870,IDELALISIB,CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
-373798,CHEMBL221722,FAVIPIRAVIR,NC(=O)c1nc(F)cnc1O
-1449134,CHEMBL2218861,QUINAGOLIDE,CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(O)cccc3CC21
-1449150,CHEMBL2218877,ERYTHROMYCIN ESTOLATE,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O
-1449151,CHEMBL2218878,TRIMETREXATE GLUCURONATE,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-1449167,CHEMBL2218894,FLUVASTATIN SODIUM,CC(C)n1c(/C=C/C(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]
-1449169,CHEMBL2218896,NABILONE,CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21
-1449190,CHEMBL2218917,CEVIMELINE HYDROCHLORIDE,CC1OC2(CS1)CN1CCC2CC1.Cl.O
-1449215,CHEMBL2219411,MOMELOTINIB DIHYDROCHLORIDE,Cl.Cl.N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
-1449218,CHEMBL2219414,ERAVACYCLINE DIHYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12.Cl.Cl
-1449220,CHEMBL2219416,NALOXEGOL OXALATE,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5.O=C(O)C(=O)O
-1449222,CHEMBL2219418,NALOXEGOL,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5
-1449229,CHEMBL2219425,ARIPIPRAZOLE LAUROXIL,CCCCCCCCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
-1449357,CHEMBL2219546,YTTERBIUM PENTETATE,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Yb]
-367860,CHEMBL221959,TOFACITINIB,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
-1449451,CHEMBL2219640,STRONTIUM CHLORIDE,[Cl-].[Cl-].[Sr+2]
-1449453,CHEMBL2219642,MAGNESIUM CHLORIDE ANHYDROUS,[Cl-].[Cl-].[Mg+2]
-1450238,CHEMBL2220427,ERYTHROMYCIN PROPIONATE,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C
-1450253,CHEMBL2220442,FLUVASTATIN,CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
-27616,CHEMBL22242,REMOXIPRIDE,CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC
-372438,CHEMBL222559,TIPRANAVIR,CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
-373806,CHEMBL222813,ZANAMIVIR,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
-374719,CHEMBL223228,EFAVIRENZ,O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
-373973,CHEMBL223448,BROXYQUINOLINE,Oc1c(Br)cc(Br)c2cccnc12
-374007,CHEMBL225071,RALTITREXED,Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1
-374008,CHEMBL225072,PEMETREXED,Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
-377715,CHEMBL227529,ALOGLIPTIN BENZOATE,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.O=C(O)c1ccccc1
-378216,CHEMBL227875,PRETOMANID,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2
-1278,CHEMBL23,DILTIAZEM,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
-384165,CHEMBL230158,SELADELPAR,CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
-1503092,CHEMBL2303621,DACLATASVIR DIHYDROCHLORIDE,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.Cl.Cl
-388819,CHEMBL231068,FLIBANSERIN,O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
-1510482,CHEMBL2311071,VINYL CHLORIDE,C=CCl
-397524,CHEMBL231779,APIXABAN,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
-394996,CHEMBL231813,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
-393440,CHEMBL231884,DIOSMIN,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O
-395946,CHEMBL232201,BENZIODARONE,CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
-1519923,CHEMBL2325741,CAPIVASERTIB,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2nc[nH]c3nccc2-3)CC1
-394539,CHEMBL233406,SODIUM SULFATE ANHYDROUS,O=S(=O)([O-])[O-].[Na+].[Na+]
-1525716,CHEMBL2336050,XANOMELINE TARTRATE,CCCCCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(O)C(O)C(=O)O
-1525737,CHEMBL2336071,SIPONIMOD,CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1
-1528018,CHEMBL2338329,ROXADUSTAT,Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
-1528367,CHEMBL2338675,FOSDENOPTERIN,Nc1nc(=O)c2c([nH]1)N[C@@H]1O[C@@H]3COP(=O)(O)O[C@@H]3C(O)(O)[C@@H]1N2
-1530622,CHEMBL2348780,VAMOROLONE,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO
-1532240,CHEMBL2355051,CLOMIPHENE,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
-1532522,CHEMBL2355333,ZIMELDINE HYDROCHLORIDE,CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1.Cl.Cl.O
-1532645,CHEMBL2355456,IBUTILIDE FUMARATE,CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.O=C(O)/C=C/C(=O)O
-1533286,CHEMBL2356097,METOPROLOL SUCCINATE,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)CCC(=O)O
-399292,CHEMBL235668,TIPIRACIL,N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl
-1535336,CHEMBL2358147,CARPHENAZINE MALEATE,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
-1536859,CHEMBL2359670,THIETHYLPERAZINE MALATE,CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O
-1537155,CHEMBL2359966,QUININE SULFATE,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O.O.O=S(=O)(O)O
-1537268,CHEMBL2360079,ACETOPHENAZINE MALEATE,CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
-1537653,CHEMBL2360464,PEMETREXED DISODIUM,Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1.[Na+].[Na+]
-1537769,CHEMBL2360580,BUCLIZINE HYDROCHLORIDE,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1.Cl.Cl
-1538559,CHEMBL2361370,PENBUTOLOL SULFATE,CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.O=S(=O)(O)O
-1539599,CHEMBL2362410,LANDIOLOL HYDROCHLORIDE,CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1.Cl
-1540465,CHEMBL2364574,DOXYCYCLINE CALCIUM,C[C@H]1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.[Ca+2]
-1540479,CHEMBL2364607,COBIMETINIB FUMARATE,O=C(O)/C=C/C(=O)O.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
-1540480,CHEMBL2364608,DORAVIRINE,Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O
-1540481,CHEMBL2364609,ESKETAMINE HYDROCHLORIDE,CN[C@]1(c2ccccc2Cl)CCCCC1=O.Cl
-1540484,CHEMBL2364612,LATANOPROSTENE BUNOD,O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-]
-1540489,CHEMBL2364617,MACIMORELIN ACETATE,CC(=O)O.CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O
-1540495,CHEMBL2364623,PLAZOMICIN SULFATE,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)OC[C@]1(C)O.O=S(=O)(O)O
-1540501,CHEMBL2364629,RIMEGEPANT SULFATE,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F.N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F.O.O.O.O=S(=O)(O)O
-1540504,CHEMBL2364632,SARECYCLINE,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
-1540505,CHEMBL2364633,SARECYCLINE HYDROCHLORIDE,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl
-1540507,CHEMBL2364635,TAFENOQUINE SUCCINATE,COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1.O=C(O)CCC(=O)O
-1540509,CHEMBL2364637,TENOFOVIR ALAFENAMIDE FUMARATE,CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.O=C(O)/C=C/C(=O)O
-1540510,CHEMBL2364638,UBROGEPANT,C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F
-1540511,CHEMBL2364639,VALBENAZINE,COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2
-1540576,CHEMBL2364738,METRIZOATE MAGNESIUM,CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.[Mg+2]
-1543312,CHEMBL2368861,BUPRENORPHINE HYDROCHLORIDE,CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.Cl
-1543375,CHEMBL2368924,DOLASETRON MESYLATE,CS(=O)(=O)O.O.O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
-1543376,CHEMBL2368925,DOLASETRON,O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
-1548671,CHEMBL2374220,LEDIPASVIR,COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc2-3)c[nH]1)C(C)C
-399873,CHEMBL237500,LINAGLIPTIN,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
-406189,CHEMBL238804,SELEXIPAG,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
-1567700,CHEMBL2396661,ALPELISIB,Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
-1567926,CHEMBL2397415,ZAVEGEPANT,Cc1cc(C[C@@H](NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn[nH]c12
-1279,CHEMBL24,ATENOLOL,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
-1570706,CHEMBL2403108,CERITINIB,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
-1570837,CHEMBL2403238,CABOTEGRAVIR,C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
-404691,CHEMBL240597,CHENODIOL,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
-31171,CHEMBL24072,PRENYLAMINE,CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
-389011,CHEMBL243712,AMISULPRIDE,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
-1589794,CHEMBL2443262,OLICERIDINE,COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1
-1590760,CHEMBL2448612,ERGOTAMINE TARTRATE,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)C(O)C(O)C(=O)O
-1590761,CHEMBL2448613,PIMAVANSERIN TARTRATE,CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.O=C(O)C(O)C(O)C(=O)O
-408583,CHEMBL245807,OXYPHENISATINE,O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1
-33307,CHEMBL24778,SILODOSIN,C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F
-411854,CHEMBL247951,PEMAFIBRATE,CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O
-33576,CHEMBL24828,VANDETANIB,COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1
-421350,CHEMBL248702,DEXFENFLURAMINE,CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1
-27105,CHEMBL24944,TRIBROMSALAN,O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O
-421082,CHEMBL249837,METHACYCLINE,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
-1280,CHEMBL25,ASPIRIN,CC(=O)Oc1ccccc1C(=O)O
-33589,CHEMBL25202,TAMIBAROTENE,CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21
-418736,CHEMBL252556,IDEBENONE,COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
-419508,CHEMBL254219,DIGITOXIN,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
-422253,CHEMBL254316,RALTEGRAVIR,Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1
-423366,CHEMBL254468,FLUCICLOVINE F18,N[C@]1(C(=O)O)C[C@@H]([18F])C1
-418438,CHEMBL254857,FIPEXIDE,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
-418485,CHEMBL255044,FLUPIRTINE,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
-426660,CHEMBL255863,NILOTINIB,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
-425650,CHEMBL256087,MENTHOL,CC1CCC(C(C)C)C(O)C1
-426514,CHEMBL256105,MONENSIN,CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1
-437583,CHEMBL256907,MARAVIROC,Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
-426110,CHEMBL256997,ATALUREN,O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1
-427379,CHEMBL259209,MILNACIPRAN,CCN(CC)C(=O)C1(c2ccccc2)CC1CN
-427670,CHEMBL259571,TAPINAROF,CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O
-429475,CHEMBL259972,MOFEZOLAC,COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1
-431376,CHEMBL260538,ULIPRISTAL ACETATE,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
-430250,CHEMBL261772,MECLOCYCLINE SULFOSALICYLATE,C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.O=C(O)c1cc(S(=O)(=O)O)ccc1O
-70140,CHEMBL262777,VANCOMYCIN,CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
-84251,CHEMBL264241,ANIDULAFUNGIN,CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1
-2451,CHEMBL266349,MELAGATRAN,N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1
-8873,CHEMBL267345,AMPHOTERICIN B,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
-438664,CHEMBL267495,NALFURAFINE,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
-2819,CHEMBL267744,TICRYNAFEN,O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl
-2366,CHEMBL267894,AMOBARBITAL,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
-880,CHEMBL267936,MECAMYLAMINE,CNC1(C)C2CCC(C2)C1(C)C
-2198,CHEMBL268164,CYCLOBARBITAL,CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O
-2516,CHEMBL268869,SULFAMETHOXYPYRIDAZINE,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
-9953,CHEMBL269644,ACETANILIDE,CC(=O)Nc1ccccc1
-924,CHEMBL269732,TACROLIMUS ANHYDROUS,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
-1370,CHEMBL27,PROPRANOLOL,CC(C)NCC(O)COc1cccc2ccccc12
-435293,CHEMBL270190,ALVIMOPAN,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
-438435,CHEMBL271227,ABIRATERONE ACETATE,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
-37260,CHEMBL27193,DILEVALOL,C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1
-442342,CHEMBL272427,TAURURSODIOL,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
-16225,CHEMBL273575,NOMIFENSINE,CN1Cc2c(N)cccc2C(c2ccccc2)C1
-16580,CHEMBL276520,INDALPINE,c1ccc2c(CCC3CCNCC3)c[nH]c2c1
-21681,CHEMBL276568,"CEFPROZIL ANHYDROUS, (E)-",C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
-8788,CHEMBL276832,HYDRALAZINE,NNc1nncc2ccccc12
-15371,CHEMBL277100,TEMAFLOXACIN,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1
-14126,CHEMBL278020,NEOSTIGMINE,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1
-22393,CHEMBL278623,MACIMORELIN,CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O
-33583,CHEMBL278819,MINAPRINE,Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
-24418,CHEMBL282042,SAQUINAVIR MESYLATE,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.CS(=O)(=O)O
-22572,CHEMBL282052,METHAQUALONE,Cc1ccccc1-n1c(C)nc2ccccc2c1=O
-33341,CHEMBL282468,CHOLINE CHLORIDE,C[N+](C)(C)CCO.[Cl-]
-23417,CHEMBL282724,SITAXENTAN,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2
-35538,CHEMBL28318,PROPYPHENAZONE,Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
-50290,CHEMBL284092,GEPIRONE,CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1
-31289,CHEMBL284348,DALFAMPRIDINE,Nc1ccncc1
-49847,CHEMBL285674,ESTAZOLAM,Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2
-62111,CHEMBL288441,BOSUTINIB,COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
-60246,CHEMBL288470,AMINOPYRINE,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
-54547,CHEMBL289469,GRANISETRON,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2
-60422,CHEMBL289480,RILMENIDINE,C1COC(NC(C2CC2)C2CC2)=N1
-1615,CHEMBL29,PENICILLIN G,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
-46656,CHEMBL290106,BITHIONOL,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
-60371,CHEMBL290916,EDARAVONE,CC1=NN(c2ccccc2)C(=O)C1
-56480,CHEMBL290960,NIFURTIMOX,CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1
-88648,CHEMBL291338,"3,3',4',5-TETRACHLOROSALICYLANILIDE",O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
-102752,CHEMBL291657,CRINECERFONT,C#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)[C@@H](CC1CC1)c1ccc(C)c(F)c1
-91783,CHEMBL294199,CAPSAICIN,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
-66831,CHEMBL295124,BERBERINE,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
-72036,CHEMBL295698,LEVOKETOCONAZOLE,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
-76538,CHEMBL296306,LACTULOSE,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
-65605,CHEMBL296419,ASTEMIZOLE,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
-67050,CHEMBL296913,PARECOXIB SODIUM,CCC(=O)[N-]S(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1.[Na+]
-72505,CHEMBL298470,TAFENOQUINE,COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1
-84655,CHEMBL298734,LONAFARNIB,NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
-76963,CHEMBL299400,BUTORPHANOL TARTRATE,O=C(O)C(O)C(O)C(=O)O.Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
-115,CHEMBL3,NICOTINE,CN1CCC[C@H]1c1cccnc1
-1620,CHEMBL30,CIMETIDINE,CN/C(=N\CCSCc1nc[nH]c1C)NC#N
-88815,CHEMBL301265,PRAMIPEXOLE,CCCN[C@H]1CCc2nc(N)sc2C1
-38588,CHEMBL30219,METHOHEXITAL SODIUM,C=CCC1(C(C)C#CCC)C(=O)N=C([O-])N(C)C1=O.[Na+]
-1592320,CHEMBL3039502,DUVELISIB,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
-1592322,CHEMBL3039504,NINTEDANIB ESYLATE,CCS(=O)(=O)O.COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
-1592325,CHEMBL3039507,SOTAGLIFLOZIN,CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
-1592326,CHEMBL3039508,NALDEMEDINE TOSYLATE,CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1.Cc1ccc(S(=O)(=O)O)cc1
-1592332,CHEMBL3039514,ELBASVIR,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)ccc32)c[nH]1)C(C)C
-1592338,CHEMBL3039520,LASMIDITAN,CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1
-1592344,CHEMBL3039526,LASMIDITAN SUCCINATE,CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1.CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1.O=C(O)CCC(=O)O
-1592407,CHEMBL3039596,FOSINOPRIL SODIUM,CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)[O-])C(C)C.[Na+]
-1592409,CHEMBL3039598,FOSINOPRIL,CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C
-111060,CHEMBL305660,EBASTINE,CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
-114406,CHEMBL306700,VILOXAZINE,CCOc1ccccc1OCC1CNCCO1
-1594639,CHEMBL3084748,TROSPIUM CHLORIDE,O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-]
-113138,CHEMBL308954,ETRAVIRINE,Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
-1610476,CHEMBL3099695,OSILODROSTAT,N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
-1712,CHEMBL31,GATIFLOXACIN,COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
-1615692,CHEMBL3112741,RELEBACTAM ANHYDROUS,O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
-128555,CHEMBL311498,CIANIDANOL,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
-1623950,CHEMBL3127326,OMBITASVIR,COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C
-1626732,CHEMBL3137301,SACUBITRIL,CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O
-1626739,CHEMBL3137308,PEFICITINIB,NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1[C@@H]2CC3C[C@H]1C[C@@](O)(C3)C2
-1626740,CHEMBL3137309,VENETOCLAX,CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
-1626741,CHEMBL3137310,BENZHYDROCODONE HYDROCHLORIDE,COc1ccc2c3c1O[C@H]1C(OC(=O)c4ccccc4)=CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341.Cl
-1626743,CHEMBL3137312,DASABUVIR,COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
-1626748,CHEMBL3137317,SONIDEGIB PHOSPHATE,Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1.O=P(O)(O)O.O=P(O)(O)O
-1626749,CHEMBL3137318,TALAZOPARIB TOSYLATE,Cc1ccc(S(=O)(=O)O)cc1.Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1
-1626751,CHEMBL3137320,TALAZOPARIB,Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1
-1626752,CHEMBL3137321,BENZHYDROCODONE,COc1ccc2c3c1O[C@H]1C(OC(=O)c4ccccc4)=CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341
-1626757,CHEMBL3137326,DEUTETRABENAZINE,[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C1CC(=O)C(CC(C)C)CN1CC2
-1626760,CHEMBL3137329,PEFICITINIB HYDROBROMIDE,Br.NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1[C@@H]2CC3C[C@H]1C[C@@](O)(C3)C2
-1626761,CHEMBL3137330,CABOTEGRAVIR SODIUM,C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12.[Na+]
-1626764,CHEMBL3137333,ISAVUCONAZONIUM SULFATE,CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.O=S(=O)([O-])O
-1626792,CHEMBL3137358,SIMEPREVIR SODIUM,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)[N-]S(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.[Na+]
-144744,CHEMBL313972,MASOPROCOL,C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
-1629652,CHEMBL3140361,ETHAMBUTOL HYDROCHLORIDE,CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl.Cl
-1631832,CHEMBL3142541,BUTAMBEN PICRATE,CCCCOC(=O)c1ccc(N)cc1.CCCCOC(=O)c1ccc(N)cc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
-144940,CHEMBL314854,FINGOLIMOD,CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
-139046,CHEMBL315838,ENCAINIDE,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1
-134695,CHEMBL316157,CEPHALORIDINE,O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12
-153476,CHEMBL316561,PROGLUMIDE,CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1
-162546,CHEMBL317052,REGADENOSON ANHYDROUS,CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
-164680,CHEMBL317094,IMIDAPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
-1671123,CHEMBL3181832,METHICILLIN SODIUM,COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+]
-1671132,CHEMBL3181841,RAMOSETRON HYDROCHLORIDE,Cl.Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
-1671238,CHEMBL3181947,BROMFENAC SODIUM,Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.O.O.O.[Na+].[Na+]
-1671611,CHEMBL3182320,TROXERUTIN,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
-1672024,CHEMBL3182733,PRAMIPEXOLE DIHYDROCHLORIDE,CCCN[C@H]1CCc2nc(N)sc2C1.Cl.Cl.O
-1672366,CHEMBL3183075,NIZATIDINE,CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
-1672475,CHEMBL3183184,OCTINOXATE,CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1
-1672484,CHEMBL3183193,CEFMENOXIME HYDROCHLORIDE,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1.Cl
-1672700,CHEMBL3183409,APALUTAMIDE,CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
-1672742,CHEMBL3183451,GARENOXACIN MESYLATE,CS(=O)(=O)O.C[C@H]1NCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21.O
-1672744,CHEMBL3183453,NOVOBIOCIN SODIUM,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C.[Na+]
-1673434,CHEMBL3184143,GUANADREL SULFATE,N=C(N)NCC1COC2(CCCCC2)O1.N=C(N)NCC1COC2(CCCCC2)O1.O=S(=O)(O)O
-1673803,CHEMBL3184512,CLINDAMYCIN PHOSPHATE,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
-1674082,CHEMBL3184791,STREPTOMYCIN SULFATE,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
-1674090,CHEMBL3184799,MEPHENTERMINE SULFATE,CNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc1ccccc1.O=S(=O)(O)O
-1674277,CHEMBL3184986,ZINC ACETATE,CC(=O)[O-].CC(=O)[O-].O.O.[Zn+2]
-1674520,CHEMBL3185229,MAGNESIUM CHLORIDE,O.O.O.O.O.O.[Cl-].[Cl-].[Mg+2]
-1675249,CHEMBL3185958,CLOMIPHENE CITRATE,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
-1675783,CHEMBL3186492,ONDANSETRON HYDROCHLORIDE,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cl.O.O
-1676284,CHEMBL3186993,HYDROXYZINE HYDROCHLORIDE,Cl.Cl.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
-1676537,CHEMBL3187246,METHAPYRILENE FUMARATE,CN(C)CCN(Cc1cccs1)c1ccccn1.CN(C)CCN(Cc1cccs1)c1ccccn1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
-1676656,CHEMBL3187365,ASENAPINE,CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1
-1677014,CHEMBL3187723,BINIMETINIB,Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21
-1677276,CHEMBL3187985,APOMORPHINE HYDROCHLORIDE,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl.Cl.O
-1677325,CHEMBL3188034,TRIPROLIDINE HYDROCHLORIDE,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.Cl.O
-1677558,CHEMBL3188267,CAPMATINIB,CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F
-1677867,CHEMBL3188576,DIHYDROSTREPTOMYCIN SULFATE,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
-1678284,CHEMBL3188993,QUETIAPINE FUMARATE,O=C(O)/C=C/C(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
-1678363,CHEMBL3189072,TIROFIBAN HYDROCHLORIDE,CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.Cl.O
-161549,CHEMBL319144,MINODRONIC ACID,O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O
-1788,CHEMBL32,MOXIFLOXACIN,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
-1724957,CHEMBL3218576,COPANLISIB,COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
-1731642,CHEMBL3233142,LUMATEPERONE TOSYLATE,CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.Cc1ccc(S(=O)(=O)O)cc1
-1736091,CHEMBL3237547,CEDAZURIDINE,O=C1N[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F
-1737244,CHEMBL3244648,METHOTREXATE SODIUM,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[Na+].[Na+]
-47006,CHEMBL32479,BROTIZOLAM,Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2
-1746288,CHEMBL3261331,RESMETIROM,CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
-49226,CHEMBL32800,FENOTEROL,CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
-162444,CHEMBL328190,LASOFOXIFENE,Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
-1757351,CHEMBL3286830,LORLATINIB,C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
-1761965,CHEMBL3291398,LEFAMULIN,C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
-163172,CHEMBL329522,EXIFONE,O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O
-1795,CHEMBL33,LEVOFLOXACIN ANHYDROUS,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
-1763556,CHEMBL3301594,FOSTEMSAVIR,COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O
-1763560,CHEMBL3301598,FOSTEMSAVIR TROMETHAMINE,COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O.NC(CO)(CO)CO
-1763565,CHEMBL3301603,GILTERITINIB FUMARATE,CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O
-1763567,CHEMBL3301605,RELEBACTAM,O.O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
-1763569,CHEMBL3301607,FILGOTINIB,O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
-1763572,CHEMBL3301610,ABEMACICLIB,CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
-1763573,CHEMBL3301611,AMIFAMPRIDINE PHOSPHATE,Nc1ccncc1N.O=P(O)(O)O
-1763574,CHEMBL3301612,ENCORAFENIB,COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1
-1763584,CHEMBL3301622,GILTERITINIB,CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1
-1763589,CHEMBL3301627,TENAPANOR HYDROCHLORIDE,CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1.Cl.Cl
-1763641,CHEMBL3301670,DIFEMERINE HYDROCHLORIDE,CN(C)CC(C)(C)OC(=O)C(O)(c1ccccc1)c1ccccc1.Cl
-1766456,CHEMBL3304485,TENAPANOR,CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
-1766457,CHEMBL3304486,DIFEMERINE,CN(C)CC(C)(C)OC(=O)C(O)(c1ccccc1)c1ccccc1
-1768774,CHEMBL3306803,LUMATEPERONE,CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
-1780336,CHEMBL3311228,OTESECONAZOLE,O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1
-1782496,CHEMBL3317857,VABORBACTAM,O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1
-192290,CHEMBL333826,DEQUALINIUM,Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21
-1797534,CHEMBL3348923,TOVORAFENIB,C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
-1797574,CHEMBL3348963,TELOTRISTAT ETIPRATE,CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1.O=C(O)CNC(=O)c1ccccc1
-217548,CHEMBL334966,CANGRELOR,CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O
-1817518,CHEMBL3353410,OSIMERTINIB,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
-1823083,CHEMBL3358920,ETRASIMOD,O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
-204090,CHEMBL338802,SULFAGUANIDINE,N=C(N)NS(=O)(=O)c1ccc(N)cc1
-1825632,CHEMBL3391662,PARITAPREVIR,Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1
-203627,CHEMBL339427,TUBOCURARINE,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C
-45838,CHEMBL33986,BUTORPHANOL,Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
-1831168,CHEMBL3400972,FLUORODOPA F 18,N[C@@H](Cc1cc(O)c(O)cc1[18F])C(=O)O
-1832976,CHEMBL3402762,TEPOTINIB,CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
-219327,CHEMBL340978,BENOXAPROFEN,CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
-1837803,CHEMBL3414621,TAZEMETOSTAT,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
-228897,CHEMBL341812,IBUFENAC,CC(C)Cc1ccc(CC(=O)O)cc1
-49931,CHEMBL34259,METHOTREXATE,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
-227437,CHEMBL344159,TOLVAPTAN,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1
-254983,CHEMBL345524,ANTRAFENINE,O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12
-255981,CHEMBL346235,DIAMTHAZOLE DIHYDROCHLORIDE,CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1.Cl.Cl
-252029,CHEMBL348000,CINCHOPHEN,O=C(O)c1cc(-c2ccccc2)nc2ccccc12
-2046,CHEMBL35,FUROSEMIDE,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
-282661,CHEMBL354077,AMIFAMPRIDINE,Nc1ccncc1N
-1926755,CHEMBL3544906,BENZPHETAMINE HYDROCHLORIDE,C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1.Cl
-1926757,CHEMBL3544908,AZATADINE MALEATE,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
-1926758,CHEMBL3544909,CALCIFEDIOL,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12.O
-1926763,CHEMBL3544914,TEZACAFTOR,CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO
-1926820,CHEMBL3544971,DEXTROAMPHETAMINE SULFATE,C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.O=S(=O)(O)O
-1926822,CHEMBL3544973,CEFTAROLINE FOSAMIL ACETATE,CC(=O)O.CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1.O
-1926823,CHEMBL3544974,ASENAPINE MALEATE,CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.O=C(O)/C=C\C(=O)O
-1926834,CHEMBL3544985,DASABUVIR SODIUM MONOHYDRATE,COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[n-]c2=O)cc1C(C)(C)C.O.[Na+]
-1926835,CHEMBL3544986,PERINDOPRIL ARGININE,CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC.N=C(N)NCCC[C@H](N)C(=O)O
-1926837,CHEMBL3544988,DAPRODUSTAT,O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O
-1926906,CHEMBL3545057,ACETYLDIGITOXIN,CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O
-1926907,CHEMBL3545058,DEXTROTHYROXINE SODIUM,N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].O.[Na+]
-1926908,CHEMBL3545059,ALISKIREN FUMARATE,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.O=C(O)/C=C/C(=O)O
-1926909,CHEMBL3545060,ERYTHROMYCIN GLUCEPTATE,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.O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
-1926911,CHEMBL3545062,VELPATASVIR,COC[C@H]1C[C@@H](c2nc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)c[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
-1926912,CHEMBL3545063,OSIMERTINIB MESYLATE,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.CS(=O)(=O)O
-1926917,CHEMBL3545068,COPANLISIB HYDROCHLORIDE,COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21.Cl.Cl
-1926959,CHEMBL3545110,RIBOCICLIB,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
-1926972,CHEMBL3545123,PIBRENTASVIR,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc([C@H]3CC[C@H](c4cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c5cc4F)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)c(F)cc2[nH]1)[C@@H](C)OC
-1927030,CHEMBL3545181,TIOTROPIUM BROMIDE,C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.O.[Br-]
-1927034,CHEMBL3545185,SELINEXOR,O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1
-1927101,CHEMBL3545252,DOCETAXEL,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.O.O.O
-1927102,CHEMBL3545253,FLORTAUCIPIR F 18,[18F]c1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1
-1927158,CHEMBL3545309,LEFAMULIN ACETATE,C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.CC(=O)O
-1927160,CHEMBL3545311,BRIGATINIB,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
-1927162,CHEMBL3545313,BEMPEDOIC ACID,CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O
-1927212,CHEMBL3545363,GLECAPREVIR,CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O
-1927216,CHEMBL3545367,LEMBOREXANT,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1
-1927217,CHEMBL3545368,PANOBINOSTAT LACTATE,CC(O)C(=O)O.Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
-1927225,CHEMBL3545376,ERDAFITINIB,COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
-282991,CHEMBL354541,LOMITAPIDE,O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
-1927281,CHEMBL3545432,IXAZOMIB CITRATE,CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)C(CC(=O)O)(CC(=O)O)O1
-1927831,CHEMBL3545985,BENZPHETAMINE,C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1
-1928117,CHEMBL3546271,FLORTAUCIPIR,Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1
-1928978,CHEMBL3547132,FLUORODOPA,N[C@@H](Cc1cc(O)c(O)cc1F)C(=O)O
-1946519,CHEMBL3578202,GOZETOTIDE,O=C(O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc2O)CC(=O)O)c1
-1951344,CHEMBL3590187,CLASCOTERONE,CCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
-462435,CHEMBL359744,DOXORUBICIN HYDROCHLORIDE,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.Cl
-2080,CHEMBL36,PYRIMETHAMINE,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
-306429,CHEMBL360055,GALLAMINE,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
-301194,CHEMBL360328,LORCASERIN,C[C@H]1CNCCc2ccc(Cl)cc21
-1959536,CHEMBL3608680,FEZOLINETANT,Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
-316347,CHEMBL361497,ARTESUNATE,C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
-314132,CHEMBL361506,PENTAMIDINE ISETHIONATE,N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO
-302297,CHEMBL361812,RAMATROBAN,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
-1966507,CHEMBL3622821,UPADACITINIB,CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
-308699,CHEMBL363295,TERODILINE,CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C
-328286,CHEMBL363392,MARALIXIBAT,CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O
-1976141,CHEMBL3643413,LENIOLISIB,CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1
-1978977,CHEMBL3646221,VADADUSTAT,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O
-48697,CHEMBL36506,NOVOBIOCIN,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
-1987927,CHEMBL3655081,ABROCITINIB,CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
-2000990,CHEMBL3668014,LINZAGOLIX,COc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1OCc1c(OC)ccc(F)c1F
-2034550,CHEMBL3701238,FUTIBATINIB,C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
-325236,CHEMBL370143,PAROMOMYCIN,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
-2039153,CHEMBL3707183,QUINIDINE SULFATE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O.O.O=S(=O)(O)O
-2039194,CHEMBL3707223,SOFPIRONIUM BROMIDE,CCOC(=O)C[N+]1(C)CC[C@@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1.[Br-]
-2039195,CHEMBL3707224,SOFPIRONIUM,CCOC(=O)C[N+]1(C)CC[C@@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1
-2039214,CHEMBL3707243,GLYCOPYRRONIUM TOSYLATE,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.Cc1ccc(S(=O)(=O)[O-])cc1.O
-2039217,CHEMBL3707246,OZANIMOD HYDROCHLORIDE,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N.Cl
-2039218,CHEMBL3707247,OZANIMOD,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N
-2039219,CHEMBL3707248,VALBENAZINE TOSYLATE,COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
-2039237,CHEMBL3707266,RIBOCICLIB SUCCINATE,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1.O=C(O)CCC(=O)O
-2039261,CHEMBL3707290,SOMAPACITAN,C=C(CCCCCCCCCCCCCCCc1nnn[nH]1)NS(=O)(=O)CCCC(=O)NCCOCCOCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CSC[C@H](N)C(=O)O)C(N)=O)C(=O)O)C(=O)O
-2039277,CHEMBL3707306,STRONTIUM RANELATE,N#Cc1c(N(CC(=O)[O-])CC(=O)[O-])sc(C(=O)[O-])c1CC(=O)[O-].[Sr+2].[Sr+2]
-2039281,CHEMBL3707310,LOTILANER,Cc1cc(C2=NO[C@@](c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCC(=O)NCC(F)(F)F
-2039284,CHEMBL3707313,TRIFAROTENE,CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1
-2039291,CHEMBL3707320,ALECTINIB HYDROCHLORIDE,CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.Cl
-2039301,CHEMBL3707330,ROLAPITANT HYDROCHLORIDE,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.O
-2039302,CHEMBL3707331,ROLAPITANT,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
-2039319,CHEMBL3707348,ACALABRUTINIB,CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
-2039343,CHEMBL3707372,VOXILAPREVIR,CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(C)C
-2039348,CHEMBL3707377,SEGESTERONE ACETATE,C=C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O
-2039364,CHEMBL3707393,OSILODROSTAT PHOSPHATE,N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1.O=P(O)(O)O
-2039366,CHEMBL3707395,ELAFIBRANOR,CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
-333370,CHEMBL370805,COCAINE,COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
-2041038,CHEMBL3716057,GEFAPIXANT,COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O
-334866,CHEMBL372795,STREPTOMYCIN,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
-365189,CHEMBL374478,RIFAMPIN,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
-366271,CHEMBL374731,TELBIVUDINE,Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O
-373970,CHEMBL376140,TIGECYCLINE,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
-377721,CHEMBL376359,ALOGLIPTIN,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
-373981,CHEMBL376488,BEDAQUILINE,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
-370289,CHEMBL376897,METHSCOPOLAMINE,C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
-54070,CHEMBL37744,ZIMELDINE,CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1
-355917,CHEMBL378544,VINBLASTINE SULFATE,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.O=S(=O)(O)O
-2077913,CHEMBL3786343,OLMUTINIB,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1
-2208,CHEMBL38,TRETINOIN,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
-2089491,CHEMBL3813873,PEXIDARTINIB,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
-2096370,CHEMBL3833319,REVEFENACIN,CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1
-2096391,CHEMBL3833340,AZTREONAM LYSINE,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O.NCCCC[C@H](N)C(=O)O
-2096419,CHEMBL3833368,RUCAPARIB CAMSYLATE,CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
-365281,CHEMBL384467,DEXAMETHASONE,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
-360723,CHEMBL385517,SAXAGLIPTIN ANHYDROUS,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2
-364520,CHEMBL386630,TESTOSTERONE,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
-374037,CHEMBL387675,DAPTOMYCIN,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C
-56095,CHEMBL38827,LUMEFANTRINE,CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1
-374182,CHEMBL388590,BENZBROMARONE,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
-2099025,CHEMBL3889654,LAROTRECTINIB,O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1
-2104231,CHEMBL3894860,TRILACICLIB,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1
-374052,CHEMBL389621,HYDROCORTISONE,C[C@]12CCC(=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
-407354,CHEMBL393220,ATORVASTATIN CALCIUM,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]
-2146132,CHEMBL3936761,ZANUBRUTINIB,C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
-2150261,CHEMBL3940890,ACORAMIDIS,Cc1n[nH]c(C)c1CCCOc1cc(C(=O)O)ccc1F
-2158101,CHEMBL3948730,UMBRALISIB,CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F
-390556,CHEMBL395091,ESKETAMINE,CN[C@]1(c2ccccc2Cl)CCCCC1=O
-396101,CHEMBL395110,MEPAZINE,CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
-388574,CHEMBL396778,SAFINAMIDE,C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
-56090,CHEMBL39736,BUFORMIN,CCCCNC(=N)NC(=N)N
-416772,CHEMBL398435,TICAGRELOR,CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
-419580,CHEMBL398707,HYDROMORPHONE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
-2196851,CHEMBL3988900,ZINC OXIDE,[O-2].[Zn+2]
-2197272,CHEMBL3989401,PAMIDRONATE DISODIUM,NCCC(O)(P(=O)([O-])O)P(=O)([O-])O.O.O.O.O.O.[Na+].[Na+]
-2197273,CHEMBL3989402,PERAMIVIR,CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N.O.O.O
-2197274,CHEMBL3989403,ZOMEPIRAC SODIUM,Cc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1.O.O.[Na+]
-2197277,CHEMBL3989406,ENALAPRILAT,C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O
-2197279,CHEMBL3989408,IBUPROFEN SODIUM,CC(C)Cc1ccc(C(C)C(=O)[O-])cc1.O.O.[Na+]
-2197281,CHEMBL3989410,INDOMETHACIN SODIUM,COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.O.O.O.[Na+]
-2197332,CHEMBL3989461,ROSE BENGAL SODIUM I 131,O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc([131I])c(=O)c(I)c-2oc2c(I)c([O-])c([131I])cc12.[Na+].[Na+]
-2197349,CHEMBL3989478,THIETHYLPERAZINE MALEATE,CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
-2197378,CHEMBL3989507,EDETATE DISODIUM,O.O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.[Na+].[Na+]
-2197380,CHEMBL3989509,PENTAZOCINE LACTATE,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C.CC(O)C(=O)O
-2197381,CHEMBL3989510,PENTAZOCINE HYDROCHLORIDE,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C.Cl
-2197382,CHEMBL3989511,IOBENGUANE SULFATE I 131,N=C(N)NCc1cccc([131I])c1.N=C(N)NCc1cccc([131I])c1.O=S(=O)(O)O
-2197385,CHEMBL3989514,IRINOTECAN HYDROCHLORIDE,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl.O.O.O
-2197386,CHEMBL3989515,PENICILLIN G BENZATHINE,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.O.O.O.O.c1ccc(CNCCNCc2ccccc2)cc1
-2197387,CHEMBL3989516,FOSTAMATINIB DISODIUM,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)([O-])[O-])C(=O)C(C)(C)O4)n2)cc(OC)c1OC.O.O.O.O.O.O.[Na+].[Na+]
-2197388,CHEMBL3989517,IOFLUPANE I 123,COC(=O)[C@H]1[C@@H](c2ccc([123I])cc2)C[C@@H]2CC[C@H]1N2CCCF
-2197390,CHEMBL3989519,DOXAPRAM HYDROCHLORIDE,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl.O
-2197391,CHEMBL3989520,HISTAMINE PHOSPHATE,NCCc1c[nH]cn1.O=P(O)(O)O.O=P(O)(O)O
-2197392,CHEMBL3989521,ISOPROTERENOL SULFATE,CC(C)NCC(O)c1ccc(O)c(O)c1.CC(C)NCC(O)c1ccc(O)c(O)c1.O.O.O=S(=O)(O)O
-2197393,CHEMBL3989522,EDETATE CALCIUM DISODIUM MONOHYDRATE,O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+]
-2197394,CHEMBL3989523,IOBENGUANE SULFATE I 123,N=C(N)NCc1cccc([123I])c1.N=C(N)NCc1cccc([123I])c1.O=S(=O)(O)O
-2197400,CHEMBL3989529,ETHANOLAMINE OLEATE,CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCO
-2197422,CHEMBL3989551,LINCOMYCIN HYDROCHLORIDE,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1.Cl.O
-2197426,CHEMBL3989555,MECLIZINE HYDROCHLORIDE,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl.Cl.O
-2197427,CHEMBL3989556,REMOXIPRIDE HYDROCHLORIDE,CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC.Cl.O
-2197430,CHEMBL3989559,PANTOPRAZOLE SODIUM,COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.O.[Na+]
-2197433,CHEMBL3989562,TERAZOSIN HYDROCHLORIDE,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC.Cl.O.O
-2197435,CHEMBL3989564,TOBRAMYCIN SULFATE,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O.NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
-2197437,CHEMBL3989566,METOPROLOL FUMARATE,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)/C=C/C(=O)O
-2197438,CHEMBL3989567,OXACILLIN SODIUM,Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+]
-2197439,CHEMBL3989568,OXYTETRACYCLINE CALCIUM,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.[Ca+2]
-2197440,CHEMBL3989569,IBANDRONATE SODIUM,CCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O.O.[Na+]
-2197442,CHEMBL3989571,SPECTINOMYCIN HYDROCHLORIDE,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O.Cl.Cl.O.O.O.O.O
-2197547,CHEMBL3989676,OXYPHENBUTAZONE,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O.O
-2197548,CHEMBL3989677,HYDROCODONE BITARTRATE,COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.O.O.O=C(O)C(O)C(O)C(=O)O
-2197549,CHEMBL3989678,PIPERAZINE CITRATE,C1CNCCN1.C1CNCCN1.C1CNCCN1.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
-2197562,CHEMBL3989691,ELTROMBOPAG OLAMINE,CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O.NCCO.NCCO
-2197564,CHEMBL3989693,LEVALBUTEROL TARTRATE,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.O=C(O)C(O)C(O)C(=O)O
-2197565,CHEMBL3989694,OLANZAPINE PAMOATE,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
-2197566,CHEMBL3989695,REGADENOSON,CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1.O
-2197568,CHEMBL3989697,RIBOFLAVIN 5'-PHOSPHATE SODIUM,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O)c2cc1C.O.O.[Na+]
-2197569,CHEMBL3989698,TRANYLCYPROMINE SULFATE,N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1.O=S(=O)(O)O
-2197586,CHEMBL3989715,MUPIROCIN CALCIUM,C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.O.O.[Ca+2]
-2197587,CHEMBL3989716,PROPOXYPHENE NAPSYLATE,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.O.O=S(=O)(O)c1ccc2ccccc2c1
-2197595,CHEMBL3989724,FLURAZEPAM HYDROCHLORIDE,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21.Cl.Cl
-2197596,CHEMBL3989725,LODOXAMIDE TROMETHAMINE,N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1.NC(CO)(CO)CO.NC(CO)(CO)CO
-2197599,CHEMBL3989728,MENADIOL SODIUM DIPHOSPHATE,Cc1cc(OP(=O)([O-])[O-])c2ccccc2c1OP(=O)([O-])[O-].O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]
-2197611,CHEMBL3989740,DOXYCYCLINE HYCLATE,CCO.C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl.Cl.O
-2197625,CHEMBL3989754,FLURBIPROFEN SODIUM,CC(C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1.O.O.[Na+]
-2197627,CHEMBL3989756,TALC,O.O=[Mg].O=[Mg].O=[Mg].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O
-2197637,CHEMBL3989766,ORITAVANCIN DIPHOSPHATE,CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.O=P(O)(O)O.O=P(O)(O)O
-2197639,CHEMBL3989768,LEVORPHANOL TARTRATE,CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O.O.O=C(O)C(O)C(O)C(=O)O
-2197648,CHEMBL3989777,TRIENTINE HYDROCHLORIDE,Cl.Cl.NCCNCCNCCN
-2197669,CHEMBL3989798,FORMOTEROL FUMARATE,COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1.O.O.O=C(O)/C=C/C(=O)O
-2197674,CHEMBL3989803,DIPYRONE,Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.O.[Na+]
-2197677,CHEMBL3989806,IODIPAMIDE MEGLUMINE,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
-2197691,CHEMBL3989820,ZOLPIDEM TARTRATE,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.O=C(O)C(O)C(O)C(=O)O
-2197692,CHEMBL3989821,TUBOCURARINE CHLORIDE,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.Cl.O.O.O.O.O.[Cl-]
-2197693,CHEMBL3989822,POTASSIUM CITRATE,O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[K+].[K+].[K+]
-2197695,CHEMBL3989824,THIOTHIXENE HYDROCHLORIDE,CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1.Cl.Cl.O.O
-2197697,CHEMBL3989826,OXYCODONE TEREPHTHALATE,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.O=C(O)c1ccc(C(=O)O)cc1
-2197700,CHEMBL3989829,NETILMICIN SULFATE,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
-2197701,CHEMBL3989830,SIBUTRAMINE HYDROCHLORIDE,CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.Cl.O
-2197704,CHEMBL3989833,ZIPRASIDONE MESYLATE,CS(=O)(=O)O.O.O.O.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
-2197714,CHEMBL3989843,TRANYLCYPROMINE,N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1
-2197715,CHEMBL3989844,DEXTROAMPHETAMINE SACCHARATE,C[C@H](N)Cc1ccccc1.O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
-2197716,CHEMBL3989845,IMIPRAMINE PAMOATE,CN(C)CCCN1c2ccccc2CCc2ccccc21.CN(C)CCCN1c2ccccc2CCc2ccccc21.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
-2197721,CHEMBL3989850,ECAMSULE,CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2=Cc1ccc(C=C2C(=O)C3(CS(=O)(=O)O)CCC2C3(C)C)cc1
-2197726,CHEMBL3989855,PSEUDOEPHEDRINE SULFATE,CN[C@@H](C)[C@@H](O)c1ccccc1.CN[C@@H](C)[C@@H](O)c1ccccc1.O=S(=O)(O)O
-2197727,CHEMBL3989856,SODIUM SULFATE,O.O.O.O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Na+].[Na+]
-2197728,CHEMBL3989857,MAGNESIUM SULFATE,O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Mg+2]
-2197729,CHEMBL3989858,MAGNESIUM ACETATE TETRAHYDRATE,CC(=O)[O-].CC(=O)[O-].O.O.O.O.[Mg+2]
-2197730,CHEMBL3989859,TOCOPHEROL ACETATE,CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
-2197732,CHEMBL3989861,DESVENLAFAXINE FUMARATE,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O.O=C(O)/C=C/C(=O)O
-2197737,CHEMBL3989866,BICTEGRAVIR,O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2
-2197738,CHEMBL3989867,BICTEGRAVIR SODIUM,O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c([O-])c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2.[Na+]
-2197739,CHEMBL3989868,TUCATINIB,Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1
-2197740,CHEMBL3989869,UMBRALISIB TOSYLATE,CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F.Cc1ccc(S(=O)(=O)O)cc1
-2197742,CHEMBL3989871,AVACOPAN,Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F
-2197756,CHEMBL3989885,TRIMEPRAZINE TARTRATE,CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.O=C(O)C(O)C(O)C(=O)O
-2197758,CHEMBL3989887,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.O
-2197779,CHEMBL3989908,ENASIDENIB,CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
-2197780,CHEMBL3989909,LENIOLISIB PHOSPHATE,CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1.O=P(O)(O)O
-2197788,CHEMBL3989917,FOSNETUPITANT,Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)([O-])O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
-2197790,CHEMBL3989919,FOSNETUPITANT CHLORIDE HYDROCHLORIDE,Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)(O)O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.[Cl-]
-2197791,CHEMBL3989920,PITAVASTATIN SODIUM,O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Na+]
-2197792,CHEMBL3989921,NERATINIB MALEATE,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.O=C(O)/C=C\C(=O)O
-2197793,CHEMBL3989922,NIRAPARIB TOSYLATE MONOHYDRATE,Cc1ccc(S(=O)(=O)O)cc1.NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12.O
-2197794,CHEMBL3989923,PITAVASTATIN MAGNESIUM,O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Mg+2]
-2197799,CHEMBL3989928,REZAFUNGIN ACETATE,CC(=O)[O-].CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](OCC[N+](C)(C)C)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1
-2197802,CHEMBL3989931,ENASIDENIB MESYLATE,CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1.CS(=O)(=O)O
-2197804,CHEMBL3989933,ETRASIMOD ARGININE,N=C(N)NCCC[C@@H](N)C(=O)O.O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
-2197808,CHEMBL3989937,CAPMATINIB HYDROCHLORIDE,CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F.Cl.Cl.O
-2197810,CHEMBL3989939,LAROTRECTINIB SULFATE,O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1.O=S(=O)(O)O
-2197815,CHEMBL3989944,DIROXIMEL FUMARATE,COC(=O)/C=C/C(=O)OCCN1C(=O)CCC1=O
-2197816,CHEMBL3989945,REZAFUNGIN,CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](OCC[N+](C)(C)C)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1
-2197820,CHEMBL3989949,CENOBAMATE,NC(=O)O[C@@H](Cn1ncnn1)c1ccccc1Cl
-2197829,CHEMBL3989958,IVOSIDENIB,N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
-2197831,CHEMBL3989960,SELADELPAR LYSINE,CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1.NCCCC[C@H](N)C(=O)O.O.O
-2197833,CHEMBL3989962,PEMETREXED TROMETHAMINE,NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O
-2197844,CHEMBL3989973,PEXIDARTINIB HYDROCHLORIDE,Cl.FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
-2197845,CHEMBL3989974,CEFIDEROCOL,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O
-2197918,CHEMBL3990047,OZENOXACIN,CNc1ncc(-c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)cc1C
-2198147,CHEMBL3990276,TALC ANHYDROUS,O=[Mg].O=[Mg].O=[Mg].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O
-2198565,CHEMBL3990694,PIPERAZINE CITRATE ANHYDROUS,C1CNCCN1.C1CNCCN1.C1CNCCN1.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
-2198936,CHEMBL3991065,ATOGEPANT,C[C@@H]1[C@H](c2c(F)ccc(F)c2F)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F
-146,CHEMBL4,OFLOXACIN,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
-2217,CHEMBL40,PHENOBARBITAL,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
-418415,CHEMBL400599,BENFLUOREX,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1
-194,CHEMBL403,SULBACTAM,CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
-207,CHEMBL404,TAZOBACTAM,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
-424824,CHEMBL404108,LUMIRACOXIB,Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1
-438486,CHEMBL404520,CHLORTETRACYCLINE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
-418491,CHEMBL404849,SULOCTIDIL,CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1
-543,CHEMBL405,AMPHETAMINE,CC(N)Cc1ccccc1
-431806,CHEMBL405110,METHYLENE BLUE ANHYDROUS,CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-]
-619,CHEMBL406,INDAPAMIDE,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
-442077,CHEMBL406393,DEOXYCHOLIC ACID,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
-2205527,CHEMBL4065616,REMDESIVIR,CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
-2206847,CHEMBL4066936,VERICIGUAT,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N
-635,CHEMBL407,FLUMAZENIL,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
-2211072,CHEMBL4071161,TIRABRUTINIB,CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
-666,CHEMBL408,TROGLITAZONE,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
-435188,CHEMBL408513,BELINOSTAT,O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
-2225368,CHEMBL4085457,RITLECITINIB,C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C
-717,CHEMBL409,BICALUTAMIDE,CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
-2223,CHEMBL41,FLUOXETINE,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
-2241718,CHEMBL4101807,VOXELOTOR,CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O
-2245541,CHEMBL4105630,ZURANOLONE,C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1
-860,CHEMBL411,DIETHYLSTILBESTROL,CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1
-2252482,CHEMBL4113131,ENSARTINIB,C[C@@H]1CN(C(=O)c2ccc(NC(=O)c3cc(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c(N)nn3)cc2)C[C@H](C)N1
-923,CHEMBL413,SIROLIMUS,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
-61945,CHEMBL41355,EZOGABINE,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
-996,CHEMBL415,CLOMIPRAMINE,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
-1063,CHEMBL416,METHOXSALEN,COc1c2occc2cc2ccc(=O)oc12
-6706,CHEMBL416146,ETORICOXIB,Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
-2267090,CHEMBL4164059,PITOLISANT HYDROCHLORIDE,Cl.Clc1ccc(CCCOCCCN2CCCCC2)cc1
-51162,CHEMBL416956,MEFLOQUINE,OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
-1114,CHEMBL417,EPIRUBICIN,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
-2276425,CHEMBL4173394,BRILLIANT BLUE G,CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1.[Na+]
-176014,CHEMBL418995,AMINEPTINE,O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21
-1148,CHEMBL419,MAFENIDE,NCc1ccc(S(N)(=O)=O)cc1
-189204,CHEMBL419213,LISINOPRIL,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O
-2261,CHEMBL42,CLOZAPINE,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
-1202,CHEMBL420,GUANABENZ,N=C(N)N/N=C/c1c(Cl)cccc1Cl
-2282945,CHEMBL4204794,AVAPRITINIB,Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
-129399,CHEMBL420762,MOZAVAPTAN,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1
-2286380,CHEMBL4208229,ASCIMINIB,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1
-2287105,CHEMBL4208954,AMIKACIN SULFATE,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O
-1223,CHEMBL421,SULFASALAZINE,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
-2294618,CHEMBL4216467,RIPRETINIB,CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21
-128275,CHEMBL421701,DITHIAZANINE IODIDE,CCN1/C(=C/C=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
-1325,CHEMBL422,TRIFLUOPERAZINE,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
-1354,CHEMBL423,BETAXOLOL,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
-1369,CHEMBL425,OLSALAZINE,O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O
-2315431,CHEMBL4250860,DANICOPAN,CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
-324544,CHEMBL426084,SAMIDORPHAN,NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3
-367314,CHEMBL426559,LAROPIPRANT,CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
-1470,CHEMBL427,MECHLORETHAMINE,CN(CCCl)CCCl
-2318498,CHEMBL4279047,VORASIDENIB,C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
-1616,CHEMBL428,TROVAFLOXACIN,N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12
-8062,CHEMBL428647,PACLITAXEL,CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
-7725,CHEMBL428880,CROMOLYN,O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1
-1785,CHEMBL429,LABETALOL,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1
-2335035,CHEMBL4297064,MILNACIPRAN HYDROCHLORIDE,CCN(CC)C(=O)C1(c2ccccc2)CC1CN.Cl
-2335036,CHEMBL4297065,SPINOSAD,CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C(C)[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1.CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@H]4C=C[C@H]3C2CC(=O)O1
-2335059,CHEMBL4297088,CHLORHEXIDINE GLUCONATE,N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
-2335062,CHEMBL4297091,CODEINE SULFATE,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.O.O.O.O=S(=O)(O)O
-2335072,CHEMBL4297101,CEFTOBIPROLE MEDOCARIL SODIUM,Cc1oc(=O)oc1COC(=O)N1CC[C@@H](N2CC/C(=C\C3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N/O)c5nsc(N)n5)[C@H]4SC3)C2=O)C1.[Na+]
-2335118,CHEMBL4297147,HALOPERIDOL LACTATE,CC(O)C(=O)O.O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
-2335136,CHEMBL4297165,CHLOROQUINE HYDROCHLORIDE,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.Cl.Cl
-2335156,CHEMBL4297185,DAROLUTAMIDE,CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1
-2335182,CHEMBL4297211,CEFIDEROCOL SULFATE TOSYLATE,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O.O=S(=O)([O-])[O-]
-2335183,CHEMBL4297212,SOLRIAMFETOL HYDROCHLORIDE,Cl.NC(=O)OC[C@H](N)Cc1ccccc1
-2335187,CHEMBL4297216,FEDRATINIB HYDROCHLORIDE,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cl.Cl.O
-2335191,CHEMBL4297220,ASCIMINIB HYDROCHLORIDE,Cl.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1
-2335194,CHEMBL4297223,MITAPIVAT SULFATE,O.O.O.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1.O=S(=O)(O)O
-2335305,CHEMBL4297334,PIFLUFOLASTAT F18,O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc([18F])nc1)C(=O)O)C(=O)O
-2335349,CHEMBL4297378,DURLOBACTAM SODIUM,CC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)[O-])[C@@H]1C(N)=O.[Na+]
-2335374,CHEMBL4297403,MELPHALAN FLUFENAMIDE HYDROCHLORIDE,CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1.Cl
-2335383,CHEMBL4297412,PAFOLACIANINE,CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)[O-])cc3)/C(=C/C=C3\N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[H+].[H+].[H+].[H+]
-2335474,CHEMBL4297503,BALOXAVIR MARBOXIL,COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
-2335480,CHEMBL4297509,ELACESTRANT,CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]2CCc3cc(O)ccc3C2)cc1
-2335484,CHEMBL4297513,IBREXAFUNGERP,CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)(C)C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O
-2335487,CHEMBL4297516,LURBINECTEDIN,COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4
-2335488,CHEMBL4297517,MAVACAMTEN,CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O
-2335493,CHEMBL4297522,PEMIGATINIB,CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
-2335497,CHEMBL4297526,REMIMAZOLAM,COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21
-2335499,CHEMBL4297528,RISDIPLAM,Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1
-2335505,CHEMBL4297534,GLASDEGIB MALEATE,CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1.O=C(O)/C=C\C(=O)O
-2335556,CHEMBL4297585,TRIHEPTANOIN,CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC
-2335559,CHEMBL4297588,ODEVIXIBAT,CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1
-2335561,CHEMBL4297590,DARIDOREXANT,COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1
-2335563,CHEMBL4297592,AMENAMEVIR,Cc1cccc(C)c1N(CC(=O)Nc1ccc(-c2ncon2)cc1)C(=O)C1CCS(=O)(=O)CC1
-2335574,CHEMBL4297603,DEUTIVACAFTOR,[2H]C([2H])([2H])C(c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)(C([2H])([2H])[2H])C([2H])([2H])[2H]
-2335581,CHEMBL4297610,OLUTASIDENIB,C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O
-2335591,CHEMBL4297620,SOLRIAMFETOL,NC(=O)OC[C@H](N)Cc1ccccc1
-2335637,CHEMBL4297666,OMIDENEPAG ISOPROPYL,CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1
-2336099,CHEMBL4298128,ELEXACAFTOR,Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C
-2336108,CHEMBL4298137,DURLOBACTAM,CC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)O)[C@@H]1C(N)=O
-2336109,CHEMBL4298138,REPOTRECTINIB,C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
-2336110,CHEMBL4298139,SERDEXMETHYLPHENIDATE CHLORIDE,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@@H](CO)C(=O)O)c1.[Cl-]
-2336120,CHEMBL4298149,ARIMOCLOMOL CITRATE,O=C(O)CC(O)(CC(=O)O)C(=O)O.[O-][n+]1cccc(/C(Cl)=N/OC[C@H](O)CN2CCCCC2)c1
-2336121,CHEMBL4298150,SIPONIMOD FUMARIC ACID,CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.O=C(O)/C=C/C(=O)O
-2336124,CHEMBL4298153,NIROGACESTAT HYDROBROMIDE,Br.Br.CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1
-2336138,CHEMBL4298167,FILGOTINIB MALEATE,O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1.O=C(O)/C=C\C(=O)O
-2336139,CHEMBL4298168,IBREXAFUNGERP CITRATE,CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)(C)C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
-2336142,CHEMBL4298171,LINZAGOLIX CHOLINE,COc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)[O-])c3c2=O)cc1OCc1c(OC)ccc(F)c1F.C[N+](C)(C)CCO
-441579,CHEMBL429910,DAPAGLIFLOZIN,CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
-2337802,CHEMBL4299851,PIFLUFOLASTAT,O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(F)nc1)C(=O)O)C(=O)O
-2337891,CHEMBL4299940,MITAPIVAT,O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1
-2580,CHEMBL43,AMSACRINE,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
-1853,CHEMBL430,GEMIFLOXACIN,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN
-2339113,CHEMBL4301162,SERDEXMETHYLPHENIDATE,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@@H](CO)C(=O)O)c1
-2339849,CHEMBL4301898,BRILLIANT BLUE G FREE ACID,CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)cc2)cc1
-2341011,CHEMBL4303060,MELPHALAN FLUFENAMIDE,CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1
-2341085,CHEMBL4303214,FRUQUINTINIB,CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12
-2341103,CHEMBL4303232,CEFOTIAM HYDROCHLORIDE,CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1.Cl.Cl
-2341159,CHEMBL4303288,ABACAVIR SULFATE,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.O=S(=O)(O)O
-2341325,CHEMBL4303454,DORIPENEM MONOHYDRATE,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12.O
-2341396,CHEMBL4303525,OMAVELOXOLONE,CC1(C)CC[C@]2(NC(=O)C(C)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
-2341540,CHEMBL4303669,ZOLEDRONIC ACID,O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
-1967,CHEMBL431,SPIRAPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
-58232,CHEMBL43128,PRIMAQUINE PHOSPHATE,COc1cc(NC(C)CCCN)c2ncccc2c1.O=P(O)(O)O.O=P(O)(O)O
-122252,CHEMBL431770,ISTRADEFYLLINE,CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
-1991,CHEMBL433,VALPROATE SODIUM,CCCC(CCC)C(=O)[O-].[Na+]
-1994,CHEMBL434,ISOPROTERENOL,CC(C)NCC(O)c1ccc(O)c(O)c1
-27569,CHEMBL434394,NEBIVOLOL,OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1
-63100,CHEMBL43452,POMALIDOMIDE,Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
-2045,CHEMBL435,HYDROCHLOROTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
-317541,CHEMBL435298,ESFLURBIPROFEN,C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
-2084,CHEMBL436,TOLRESTAT,COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F
-2095,CHEMBL437,SULFATHIAZOLE,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
-610112,CHEMBL43708,IMIPENEM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12.O
-398458,CHEMBL437765,RIFAMYCIN,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
-2130,CHEMBL438,SULFAMERAZINE,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
-2131,CHEMBL439,SULFADIAZINE,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
-312971,CHEMBL439849,VILAZODONE,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
-2132,CHEMBL440,THIAMYLAL,C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O
-2166,CHEMBL441,THIOPENTAL,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
-2203,CHEMBL442,ERGOTAMINE,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
-2247,CHEMBL443,SULFAMETHOXAZOLE,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
-353270,CHEMBL443052,TAVABOROLE,OB1OCc2cc(F)ccc21
-2342179,CHEMBL4435170,DEUCRAVACITINIB,[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
-61682,CHEMBL44354,CEFTAZIDIME,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O
-397074,CHEMBL444633,RIFABUTIN,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
-2262,CHEMBL445,NORTRIPTYLINE,CNCCC=C1c2ccccc2CCc2ccccc21
-2365285,CHEMBL4458276,ENMETAZOBACTAM,C[n+]1ccn(C[C@@]2(C)[C@H](C(=O)[O-])N3C(=O)C[C@H]3S2(=O)=O)n1
-2265,CHEMBL446,SULFAMETHAZINE,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
-67839,CHEMBL44618,CHLOROFORM,ClC(Cl)Cl
-68607,CHEMBL44657,ETOPOSIDE,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
-2326,CHEMBL447,SECOBARBITAL,C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O
-2327,CHEMBL448,PENTOBARBITAL,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
-67617,CHEMBL44884,ETHAMBUTOL,CC[C@@H](CO)NCCN[C@@H](CC)CO
-2393,CHEMBL449,BUTABARBITAL,CCC(C)C1(CC)C(=O)NC(=O)NC1=O
-3012,CHEMBL45,MELATONIN,COc1ccc2[nH]cc(CCNC(C)=O)c2c1
-2408,CHEMBL450,METHARBITAL,CCC1(CC)C(=O)NC(=O)N(C)C1=O
-493099,CHEMBL450449,TRABECTEDIN,COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4
-2431,CHEMBL451,CHLORDIAZEPOXIDE,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
-484950,CHEMBL451930,PLITIDEPSIN,CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)C(C)=O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O
-2465,CHEMBL452,CLONAZEPAM,O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
-453046,CHEMBL452231,TENIPOSIDE,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
-2484,CHEMBL453,SULFISOXAZOLE,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
-2406188,CHEMBL4535757,SOTORASIB,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1
-2524,CHEMBL454,BUTALBITAL,C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
-506444,CHEMBL454446,CEFDITOREN PIVOXIL,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1
-455284,CHEMBL454950,TETRACYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.Cl
-2525,CHEMBL455,SULFACETAMIDE,CC(=O)NS(=O)(=O)c1ccc(N)cc1
-452239,CHEMBL455186,TREOSULFAN,CS(=O)(=O)OC[C@H](O)[C@@H](O)COS(C)(=O)=O
-2428752,CHEMBL4558324,LAZERTINIB,C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1
-2429562,CHEMBL4559134,SELPERCATINIB,COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1
-2654,CHEMBL456,ETHACRYNIC ACID,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
-2994,CHEMBL457,GEMFIBROZIL,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
-500520,CHEMBL457547,MICAFUNGIN,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
-72035,CHEMBL45816,MIBEFRADIL,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
-2453082,CHEMBL4582651,PRALSETINIB,CO[C@]1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
-2456099,CHEMBL4585668,BELZUTIFAN,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F
-3730,CHEMBL459,METHYLDOPA,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
-504234,CHEMBL459265,HEXAMETHYL PARAROSANILINE,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1
-2464648,CHEMBL4594217,CANAGLIFLOZIN,Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.O
-2464662,CHEMBL4594231,IODOXAMATE MEGLUMINE,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(CCOCCOCCOCCOCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
-2464677,CHEMBL4594246,SULOPENEM ETZADROXIL,CCC(CC)C(=O)OCOC(=O)C1=C(S[C@H]2CC[S+]([O-])C2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
-2464681,CHEMBL4594250,NETARSUDIL,Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1
-2464682,CHEMBL4594251,NETARSUDIL DIMESYLATE,CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1
-2464691,CHEMBL4594260,TAZEMETOSTAT HYDROBROMIDE,Br.CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
-2464692,CHEMBL4594261,FLUOROESTRADIOL F-18,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H]([18F])[C@@H]2O
-2464693,CHEMBL4594262,AMLODIPINE BENZOATE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C(O)c1ccccc1
-2464704,CHEMBL4594273,ELACESTRANT HYDROCHLORIDE,CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]2CCc3cc(O)ccc3C2)cc1.Cl.Cl
-2464709,CHEMBL4594278,GEFAPIXANT CITRATE,COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O.O=C(O)CC(O)(CC(=O)O)C(=O)O
-2464718,CHEMBL4594287,ENSIFENTRINE,COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNC(N)=O)c(=O)n1CC2
-2464719,CHEMBL4594288,LEVAMLODIPINE MALEATE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl.O=C(O)/C=C\C(=O)O
-2464723,CHEMBL4594292,TEPOTINIB HYDROCHLORIDE,CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1.Cl.O
-2464724,CHEMBL4594293,ACALABRUTINIB MALEATE,CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O
-2464731,CHEMBL4594300,FOSDENOPTERIN HYDROBROMIDE,Br.Nc1nc(=O)c2c([nH]1)N[C@@H]1O[C@@H]3COP(=O)(O)O[C@@H]3C(O)(O)[C@@H]1N2.O.O
-2464732,CHEMBL4594301,REMIMAZOLAM BESYLATE,COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21.O=S(=O)(O)c1ccccc1
-2464781,CHEMBL4594350,ADAGRASIB,C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
-2464810,CHEMBL4594379,FOSLEVODOPA,N[C@@H](Cc1ccc(OP(=O)(O)O)c(O)c1)C(=O)O
-2464813,CHEMBL4594382,DEURUXOLITINIB PHOSPHATE,O=P(O)(O)O.[2H]C1([2H])C([C@@H](CC#N)n2cc(-c3ncnc4[nH]ccc34)cn2)C([2H])([2H])C([2H])([2H])C1([2H])[2H]
-2464814,CHEMBL4594383,PAFOLACIANINE SODIUM,CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)[O-])cc3)/C(=C/C=C3\N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Na+]
-2464824,CHEMBL4594393,CALCIUM OXYBATE,O=C([O-])CCCO.O=C([O-])CCCO.[Ca+2]
-2464825,CHEMBL4594394,MAGNESIUM OXYBATE,O=C([O-])CCCO.O=C([O-])CCCO.[Mg+2]
-2464826,CHEMBL4594395,POTASSIUM OXYBATE,O=C([O-])CCCO.[K+]
-2464842,CHEMBL4594411,"XENON XE-129, HYPERPOLARIZED",[129Xe]
-2464869,CHEMBL4594438,LENACAPAVIR,CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O
-2464879,CHEMBL4594448,IPTACOPAN,CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
-2466823,CHEMBL4596392,CRAVACITINIB,CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
-3183,CHEMBL46,ONDANSETRON,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
-3799,CHEMBL460,MOLINDONE,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2
-457398,CHEMBL461101,ELTROMBOPAG,CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O
-453508,CHEMBL461522,METAMIZOLE,Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C
-453512,CHEMBL462394,METRIZAMIDE,CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I
-452538,CHEMBL462547,URETHANE,CCOC(N)=O
-454365,CHEMBL462605,PITOLISANT,Clc1ccc(CCCOCCCN2CCCCC2)cc1
-69277,CHEMBL46286,OMACETAXINE MEPESUCCINATE,COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
-4011,CHEMBL463,AMINOHIPPURIC ACID,Nc1ccc(C(=O)NCC(=O)O)cc1
-4193,CHEMBL464,ETRETINATE,CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C
-4496,CHEMBL465,DRONABINOL,CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
-2486475,CHEMBL4650215,INAVOLISIB,C[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)F)nc1-2)C(N)=O
-2486476,CHEMBL4650216,DARIDOREXANT HYDROCHLORIDE,COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl
-2486480,CHEMBL4650220,ZAVEGEPANT HYDROCHLORIDE,Cc1cc(C[C@@H](NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn[nH]c12.Cl
-2486486,CHEMBL4650226,ACORAMIDIS HYDROCHLORIDE,Cc1n[nH]c(C)c1CCCOc1cc(C(=O)O)ccc1F.Cl
-2486532,CHEMBL4650272,TRILACICLIB DIHYDROCHLORIDE,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1.Cl.Cl
-2486579,CHEMBL4650319,MOBOCERTINIB,C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
-2486745,CHEMBL4650485,PIRTOBRUTINIB,COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn([C@@H](C)C(F)(F)F)c(N)c2C(N)=O)cc1
-2487087,CHEMBL4650827,REVUMENIB,CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(=O)(=O)CC)CC3)CC2)C1)C(C)C
-4730,CHEMBL467,HYDROXYUREA,NC(=O)NO
-479445,CHEMBL467058,LANINAMIVIR OCTANOATE,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
-65648,CHEMBL46740,BAZEDOXIFENE,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12
-5028,CHEMBL468,THALIDOMIDE,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
-488074,CHEMBL468837,HEPTABARBITAL,CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
-5080,CHEMBL469,KETOROLAC,O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
-66028,CHEMBL46917,CARBARIL,CNC(=O)Oc1cccc2ccccc12
-5528,CHEMBL471,SOTALOL,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
-448872,CHEMBL471737,IVABRADINE,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2
-5582,CHEMBL472,GLYBURIDE,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
-5638,CHEMBL473,DOFETILIDE,CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
-460092,CHEMBL473417,VISMODEGIB,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1
-458729,CHEMBL474579,CEFOTETAN,CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
-5772,CHEMBL476,DACARBAZINE,CN(C)/N=N/c1[nH]cnc1C(N)=O
-490151,CHEMBL476960,VOGLIBOSE,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
-5797,CHEMBL477,ADENOSINE,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
-489525,CHEMBL477772,PAZOPANIB,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
-5970,CHEMBL479,THIORIDAZINE,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
-5975,CHEMBL480,LANSOPRAZOLE,Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
-2537381,CHEMBL4802130,BELUMOSUDIL MESYLATE,CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1.CS(=O)(=O)O
-2537386,CHEMBL4802135,NIRMATRELVIR,CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
-2537490,CHEMBL4802239,MOBOCERTINIB SUCCINATE,C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.O=C(O)CCC(=O)O
-2537491,CHEMBL4802240,FOSCARBIDOPA,C[C@@](Cc1ccc(OP(=O)(O)O)c(O)c1)(NN)C(=O)O
-2537500,CHEMBL4802249,LENACAPAVIR SODIUM,CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c([N-]S(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O.[Na+]
-5985,CHEMBL481,IRINOTECAN,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
-499179,CHEMBL483254,PANOBINOSTAT,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
-69448,CHEMBL48449,CANTHARIDIN,C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
-520269,CHEMBL484785,CRISABOROLE,N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1
-6167,CHEMBL485,CODEINE,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
-516056,CHEMBL485696,SULFISOMIDINE,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
-76760,CHEMBL48582,SAFINAMIDE MESYLATE,CS(=O)(=O)O.C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
-453911,CHEMBL487253,BENDAMUSTINE,Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21
-6317,CHEMBL488,AMINOGLUTETHIMIDE,CCC1(c2ccc(N)cc2)CCC(=O)NC1=O
-453831,CHEMBL488093,PYRITINOL,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O
-3599,CHEMBL49,BUSPIRONE,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
-6643,CHEMBL490,PAROXETINE,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
-514258,CHEMBL490665,NALFURAFINE HYDROCHLORIDE,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
-460466,CHEMBL491571,DORIPENEM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12
-6883,CHEMBL492,ETIDOCAINE,CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C
-7065,CHEMBL493,BROMOCRIPTINE,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
-486977,CHEMBL493982,VORAPAXAR,CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
-7494,CHEMBL494,ILOPROST,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O
-486221,CHEMBL494622,FLURPIRIDAZ,CC(C)(C)n1ncc(OCc2ccc(COCCF)cc2)c(Cl)c1=O
-485955,CHEMBL494753,ESTRONE SULFURIC ACID,C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O
-8130,CHEMBL495,ALPROSTADIL,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
-8167,CHEMBL496,HEXACHLOROPHENE,Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
-8193,CHEMBL497,CLIOQUINOL,Oc1c(I)cc(Cl)c2cccnc12
-8516,CHEMBL498,CHLORPROPAMIDE,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
-497784,CHEMBL498847,SECNIDAZOLE,Cc1ncc([N+](=O)[O-])n1CC(C)O
-8531,CHEMBL499,TIMOLOL,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
-147,CHEMBL5,NALIDIXIC ACID,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
-8543,CHEMBL500,PINDOLOL,CC(C)NCC(O)COc1cccc2[nH]ccc12
-469705,CHEMBL500576,TEMOPORFIN,Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)CC4)C=C3)c1
-8838,CHEMBL501,AMPHETAMINE SULFATE,CC(N)Cc1ccccc1.O=S(=O)(O)O
-497230,CHEMBL501122,CEFTAROLINE FOSAMIL,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1
-451744,CHEMBL501849,SIMEPREVIR,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
-490427,CHEMBL501867,VINCRISTINE SULFATE,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[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.O=S(=O)(O)O
-9372,CHEMBL502,DONEPEZIL,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
-515206,CHEMBL502182,ELAGOLIX SODIUM,COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)[O-])c3ccccc3)c2=O)c1F.[Na+]
-522730,CHEMBL502835,NINTEDANIB,COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
-9495,CHEMBL503,LOVASTATIN,CC[C@H](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
-487855,CHEMBL503565,VINBARBITAL,CC/C=C(\C)C1(CC)C(=O)NC(=O)NC1=O
-10009,CHEMBL504,DIMETHYL SULFOXIDE,C[S+](C)[O-]
-10358,CHEMBL505,CHLORPHENIRAMINE,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
-77129,CHEMBL50588,EMETINE,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
-10389,CHEMBL506,PRIMAQUINE,COc1cc(NC(C)CCCN)c2ncccc2c1
-508755,CHEMBL507674,CEFOPERAZONE,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O
-10531,CHEMBL509,MECLOFENAMIC ACID,Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
-2739470,CHEMBL5095039,GALLIUM GA 68 GOZETOTIDE,O=C([O-])CN(CCN(CC(=O)[O-])Cc1cc(CCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc1[O-])Cc1cc(CCC(=O)O)ccc1[O-].[68Ga+3].[OH3+]
-2739479,CHEMBL5095048,AMPHETAMINE ASPARTATE/DEXTROAMPHETAMINE SULFATE,CC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.NC(CC(=O)O)C(=O)O.O=S(=O)(O)O
-2739480,CHEMBL5095049,PACRITINIB CITRATE,C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O
-2739481,CHEMBL5095050,FINGOLIMOD LAURYL SULFATE,CCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
-2739482,CHEMBL5095051,VENLAFAXINE BESYLATE,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1
-2739487,CHEMBL5095056,BENZGALANTAMINE,COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)c4ccccc4)C=C[C@@]31CCN(C)C2
-2739832,CHEMBL5095401,IPTACOPAN HYDROCHLORIDE,CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1.Cl.O
-2739851,CHEMBL5095420,TRIENTINE TETRAHYDROCHLORIDE,Cl.Cl.Cl.Cl.NCCNCCNCCN
-2739936,CHEMBL5095505,AMPHETAMINE/DEXTROAMPHETAMINE,CC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1
-10661,CHEMBL511,PYRILAMINE,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
-446784,CHEMBL511142,BUPRENORPHINE,CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
-459679,CHEMBL512351,BETRIXABAN,COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
-10840,CHEMBL513,CARMUSTINE,O=NN(CCCl)C(=O)NCCCl
-10898,CHEMBL514,LOMUSTINE,O=NN(CCCl)C(=O)NC1CCCCC1
-458773,CHEMBL514800,APREMILAST,CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
-11002,CHEMBL515,CHLORAMBUCIL,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
-460014,CHEMBL515387,GOSOGLIPTIN,O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1
-519284,CHEMBL515408,MARIBAVIR,CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
-453649,CHEMBL515914,AZARIBINE,CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
-11005,CHEMBL516,CYPROHEPTADINE,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
-11143,CHEMBL517,DISOPYRAMIDE,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
-445395,CHEMBL517712,ATROPINE,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
-470800,CHEMBL518520,RALTEGRAVIR POTASSIUM,Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)o1.[K+]
-508408,CHEMBL518924,MAVORIXAFOR,NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21
-2760970,CHEMBL5189739,BEROTRALSTAT,N#Cc1cccc([C@@H](NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
-11674,CHEMBL521,IBUPROFEN,CC(C)Cc1ccc(C(C)C(=O)O)cc1
-461225,CHEMBL521606,NADOLOL,CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2
-469866,CHEMBL521686,OLAPARIB,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
-478003,CHEMBL522038,XIMELAGATRAN,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1
-499120,CHEMBL523299,UMECLIDINIUM BROMIDE,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-]
-11775,CHEMBL524,METHOXAMINE,COc1ccc(OC)c(C(O)C(C)N)c1
-469580,CHEMBL524004,MEPENZOLATE,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
-77456,CHEMBL52440,DEXTROMETHORPHAN,COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
-11819,CHEMBL526,PROPOFOL,CC(C)c1cccc(C(C)C)c1O
-11968,CHEMBL527,PIROXICAM,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
-12105,CHEMBL528,CEFTIZOXIME,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1
-12428,CHEMBL529,AZITHROMYCIN,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)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
-447955,CHEMBL529437,COCAINE HYDROCHLORIDE,COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C.Cl
-3854,CHEMBL53,APOMORPHINE,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
-12465,CHEMBL530,AMDINOCILLIN,CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O
-12494,CHEMBL531,PERGOLIDE,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
-2832013,CHEMBL5314362,ENTECAVIR,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21.O
-2832016,CHEMBL5314365,MONENSIN SODIUM,CC[C@@]1([C@H]2O[C@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@H]2C)CC[C@H]([C@@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@H](C)[C@H](OC)[C@@H](C)C(=O)[O-])O3)O2)O1.[Na+]
-2832017,CHEMBL5314366,ESOMEPRAZOLE MAGNESIUM,COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.O.O.O.[Mg+2]
-2832024,CHEMBL5314373,"CEFPROZIL, (E)-",C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1.O
-2832026,CHEMBL5314375,CIDOFOVIR,Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1.O.O
-2832029,CHEMBL5314378,CASPOFUNGIN ACETATE,CC(=O)O.CC(=O)O.CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
-2832239,CHEMBL5314588,PERFLUOROHEXYLOCTANE,CCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
-2832251,CHEMBL5314600,TIRABRUTINIB HYDROCHLORIDE,CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.Cl
-2832300,CHEMBL5314649,RITLECITINIB TOSYLATE,C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C.Cc1ccc(S(=O)(=O)O)cc1
-2832585,CHEMBL5314934,VANZACAFTOR,CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3N1C2
-2832700,CHEMBL5315049,SITAGLIPTIN FUMARATE,N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O=C(O)/C=C\C(=O)O
-2832704,CHEMBL5315053,PEMETREXED MONOHYDRATE,Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1.O
-2832705,CHEMBL5315054,ERTUGLIFLOZIN PIDOLATE,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1.O=C1CC[C@@H](C(=O)O)N1
-2832706,CHEMBL5315055,NALMEFENE HYDROCHLORIDE DIHYDRATE,C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl.O.O
-2832707,CHEMBL5315056,NALOXONE HYDROCHLORIDE DIHYDRATE,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl.O.O
-2832768,CHEMBL5315117,ZANAMIVIR HYDRATE,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N.O
-2832769,CHEMBL5315118,ILOPROST TROMETHAMINE,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O.NC(CO)(CO)CO
-2832770,CHEMBL5315119,UPADACITINIB HEMIHYDRATE,CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.O
-2832771,CHEMBL5315120,ODEVIXIBAT SESQUIHYDRATE,CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1.CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1.O.O.O
-2832772,CHEMBL5315121,TECOVIRIMAT MONOHYDRATE,O.O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccc(C(F)(F)F)cc1
-2832773,CHEMBL5315122,BORTEZOMIB D-MANNITOL,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1O[C@H]([C@H](O)CO)[C@@H]([C@H](O)CO)O1
-2832775,CHEMBL5315124,LEVOFLOXACIN,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.O
-2832776,CHEMBL5315125,DUVELISIB MONOHYDRATE,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.O
-12506,CHEMBL532,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
-78364,CHEMBL53292,ISOXICAM,Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1
-12608,CHEMBL533,IBUTILIDE,CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
-12957,CHEMBL534,KETOTIFEN,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
-82895,CHEMBL53418,DANTHRON,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21
-78759,CHEMBL53463,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
-13048,CHEMBL535,SUNITINIB,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
-549674,CHEMBL535396,RIMANTADINE HYDROCHLORIDE,CC(N)C12CC3CC(CC(C3)C1)C2.Cl
-543171,CHEMBL535650,MEFLOQUINE HYDROCHLORIDE,Cl.OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
-13329,CHEMBL537,HYDROQUINONE,Oc1ccc(O)cc1
-564219,CHEMBL538943,VINORELBINE TARTRATE,CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
-13342,CHEMBL539,ACETIC ACID,CC(=O)O
-298316,CHEMBL539423,SPARSENTAN,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
-561520,CHEMBL539697,DABIGATRAN ETEXILATE,CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
-551160,CHEMBL539770,TERODILINE HYDROCHLORIDE,CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C.Cl
-3859,CHEMBL54,HALOPERIDOL,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
-2856578,CHEMBL5416410,DASATINIB,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.O
-543263,CHEMBL542541,HYDRALAZINE HYDROCHLORIDE,Cl.NNc1nncc2ccccc12
-83245,CHEMBL54349,ALPIDEM,CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
-13474,CHEMBL544,MEQUINOL,COc1ccc(O)cc1
-543306,CHEMBL544665,FINGOLIMOD HYDROCHLORIDE,CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl
-13618,CHEMBL545,ALCOHOL,CCO
-13756,CHEMBL546,OXPRENOLOL,C=CCOc1ccccc1OCC(O)CNC(C)C
-13928,CHEMBL547,ISOTRETINOIN,CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1
-14125,CHEMBL548,DINOPROSTONE,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
-2882636,CHEMBL5483015,ARSENIC TRIOXIDE,O=[As][As+](=O)[O-]
-14367,CHEMBL549,CITALOPRAM,CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
-84633,CHEMBL54976,TRYPTOPHAN,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
-3965,CHEMBL55,PENTAMIDINE,N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
-14406,CHEMBL550,PILOCARPINE,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
-564990,CHEMBL550348,DEFERASIROX,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
-563451,CHEMBL550495,METHYLENE BLUE,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.O.[Cl-]
-565417,CHEMBL550755,FORODESINE HYDROCHLORIDE,Cl.O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12
-562404,CHEMBL551466,ACLIDINIUM BROMIDE,O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
-14785,CHEMBL553,ERLOTINIB,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
-560078,CHEMBL553025,VINORELBINE,CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2
-14805,CHEMBL554,LAPATINIB,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
-15938,CHEMBL556,DEFEROXAMINE,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
-563655,CHEMBL557555,CIPROFIBRATE,CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O
-15958,CHEMBL558,MEXILETINE,Cc1cccc(C)c1OCC(C)N
-15990,CHEMBL559,DEXTROTHYROXINE,N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
-84549,CHEMBL56021,LEVACETYLLEUCINE,CC(=O)N[C@@H](CC(C)C)C(=O)O
-16278,CHEMBL561,LOMEFLOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
-557938,CHEMBL561157,TREPROSTINIL SODIUM,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)[O-])c3C[C@H]2C[C@H]1O.[Na+]
-16303,CHEMBL562,GRISEOFULVIN,COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
-16308,CHEMBL563,FLURBIPROFEN,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
-88882,CHEMBL56337,EPALRESTAT,CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1
-85553,CHEMBL56367,NIMESULIDE,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
-16391,CHEMBL564,PROMAZINE,CN(C)CCCN1c2ccccc2Sc2ccccc21
-559106,CHEMBL564085,TROLEANDOMYCIN,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
-16415,CHEMBL565,CLOFIBRATE,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
-574221,CHEMBL566315,OBETICHOLIC ACID,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
-573926,CHEMBL566534,ARTEMETHER,CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
-574519,CHEMBL566752,FLORBETABEN F18,CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])cc2)cc1
-16505,CHEMBL567,PERPHENAZINE,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
-16506,CHEMBL568,OXAZEPAM,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
-16581,CHEMBL569,PROCAINE,CCN(CC)CCOC(=O)c1ccc(N)cc1
-579689,CHEMBL569713,SCOPOLAMINE,CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
-4345,CHEMBL57,NEVIRAPINE,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
-16584,CHEMBL570,TRIFLUPROMAZINE,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
-16591,CHEMBL571,KETOPROFEN,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
-579824,CHEMBL571546,TIRBANIBULIN,O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
-16592,CHEMBL572,NITROFURANTOIN,O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1
-2956480,CHEMBL5723563,ELIGLUSTAT TARTRATE,CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.O=C(O)[C@H](O)[C@@H](O)C(=O)O
-16656,CHEMBL573,NIACIN,O=C(O)c1cccnc1
-16716,CHEMBL575,METHICILLIN,COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
-581798,CHEMBL576127,FENSPIRIDE,O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
-573133,CHEMBL576982,QUIZARTINIB,CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
-16759,CHEMBL577,ENALAPRILAT ANHYDROUS,C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
-16847,CHEMBL578,ENALAPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
-574539,CHEMBL578767,FLUMEXADOL,FC(F)(F)c1cccc(C2CNCCO2)c1
-577065,CHEMBL579205,FLUTEMETAMOL,CNc1ccc(-c2nc3ccc(O)cc3s2)cc1F
-4504,CHEMBL58,MITOXANTRONE,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
-16959,CHEMBL580,LORAZEPAM,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
-17025,CHEMBL582,ISOPROPYL ALCOHOL,CC(C)O
-17136,CHEMBL583,GREPAFLOXACIN,Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1
-88739,CHEMBL58323,LACOSAMIDE,COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1
-17224,CHEMBL584,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
-17411,CHEMBL585,TRIAMTERENE,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
-90635,CHEMBL58510,CHLOROQUINE PHOSPHATE,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O
-19278,CHEMBL588,FENOLDOPAM,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
-19316,CHEMBL589,ROPINIROLE,CCCN(CCC)CCc1cccc2c1CC(=O)N2
-598560,CHEMBL589586,MONOMETHYL FUMARATE,COC(=O)/C=C/C(=O)O
-4584,CHEMBL59,DOPAMINE,NCCc1ccc(O)c(O)c1
-19344,CHEMBL590,MENADIONE,CC1=CC(=O)c2ccccc2C1=O
-19469,CHEMBL591,ETHCHLORVYNOL,C#CC(O)(/C=C/Cl)CC
-597282,CHEMBL591665,SODIUM ASCORBATE,O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O.[Na+]
-19572,CHEMBL592,LEVORPHANOL,CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
-19573,CHEMBL593,DELAVIRDINE,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
-19712,CHEMBL594,EMEDASTINE,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21
-19737,CHEMBL595,PIOGLITAZONE,CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
-19915,CHEMBL596,FENTANYL,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
-20131,CHEMBL597,PHENTOLAMINE,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
-20496,CHEMBL599,MELOXICAM,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
-173,CHEMBL6,INDOMETHACIN,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
-20881,CHEMBL600,ACETYLCYSTEINE,CC(=O)N[C@@H](CS)C(=O)O
-20917,CHEMBL601,AMINOLEVULINIC ACID,NCC(=O)CCC(=O)O
-602271,CHEMBL601719,CRIZOTINIB,C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
-21036,CHEMBL602,CYSTEAMINE,NCCS
-21523,CHEMBL603,ZAFIRLUKAST,COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
-21845,CHEMBL605,PROCAINAMIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)c1ccc(N)cc1.Cl
-603199,CHEMBL605846,OLODATEROL,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1
-22391,CHEMBL606,MISOPROSTOL,CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
-604643,CHEMBL606260,CARBENICILLIN DISODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+]
-3283133,CHEMBL6067642,CODEINE PHOSPHATE,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.O.O=P(O)(O)O.O=P(O)(O)O
-3283141,CHEMBL6067650,PAROXETINE HYDROCHLORIDE,Cl.Cl.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1.O
-3283147,CHEMBL6067656,CEFTRIAXONE SODIUM,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]
-3283463,CHEMBL6067972,VARENICLINE TARTRATE,O=C(O)[C@H](O)[C@@H](O)C(=O)O.c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
-3283479,CHEMBL6067988,RASAGILINE TARTRATE,C#CCN[C@@H]1CCc2ccccc21.C#CCN[C@@H]1CCc2ccccc21.O=C(O)[C@H](O)[C@@H](O)C(=O)O
-3283486,CHEMBL6067995,BEROTRALSTAT HYDROCHLORIDE,Cl.Cl.N#Cc1cccc([C@@H](NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
-3283489,CHEMBL6067998,LASOFOXIFENE TARTRATE,O=C(O)C(O)C(O)C(=O)O.Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
-3283818,CHEMBL6068327,ACETYLCYSTEINE LYSINE,CC(=O)N[C@@H](CS)C(=O)O.NCCCC[C@H](N)C(=O)O
-3283819,CHEMBL6068328,ELTROMBOPAG CHOLINE,CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)[O-])c2)c1O.C[N+](C)(C)CCO
-3283820,CHEMBL6068329,PEMETREXED DIPOTASSIUM,Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1.[K+].[K+]
-3283823,CHEMBL6068332,TENOFOVIR DISOPROXIL MALEATE,CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.O=C(O)/C=C\C(=O)O
-3283824,CHEMBL6068333,CLOPIDOGREL BESILATE,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O=S(=O)(O)c1ccccc1
-3283825,CHEMBL6068334,SITAGLIPTIN HYDROCHLORIDE MONOHYDRATE,Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O
-3283826,CHEMBL6068335,PEMETREXED DISODIUM HEMIPENTAHYDRATE,Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1.Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]
-3283827,CHEMBL6068336,MOMELOTINIB DIHYDROCHLORIDE MONOHYDRATE,Cl.Cl.N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.O
-3283828,CHEMBL6068337,LENALIDOMIDE HYDROCHLORIDE MONOHYDRATE,Cl.Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O
-3283829,CHEMBL6068338,CLOPIDOGREL HYDROCHLORIDE,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.Cl
-3283830,CHEMBL6068339,IRBESARTAN HYDROCHLORIDE,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1.Cl
-3283831,CHEMBL6068340,PRASUGREL BESYLATE,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2.O=S(=O)(O)c1ccccc1
-3283832,CHEMBL6068341,TENOFOVIR DISOPROXIL PHOSPHATE,CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.O=P(O)(O)O
-3283834,CHEMBL6068343,CLOPIDOGREL HYDROBROMIDE,Br.COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
-3283886,CHEMBL6068395,REVUMENIB CITRATE,CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(=O)(=O)CC)CC3)CC2)C1)C(C)C.O.O=C(O)CC(O)(CC(=O)O)C(=O)O
-3283891,CHEMBL6068400,GIVINOSTAT HYDROCHLORIDE,CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1.Cl.O
-3283914,CHEMBL6068423,ESTETROL,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O.O
-3283922,CHEMBL6068431,BENZGALANTAMINE GLUCONATE,COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)c4ccccc4)C=C[C@@]31CCN(C)C2.O=C(O)C(O)C(O)C(O)C(O)CO
-3283969,CHEMBL6068478,LAZERTINIB MESYLATE,C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1.CS(=O)(=O)O.O
-22528,CHEMBL607,MEPERIDINE,CCOC(=O)C1(c2ccccc2)CCN(C)CC1
-609761,CHEMBL607400,BRIVARACETAM,CCC[C@@H]1CC(=O)N([C@@H](CC)C(N)=O)C1
-604618,CHEMBL607710,CHLORPHENESIN CARBAMATE,NC(=O)OCC(O)COc1ccc(Cl)cc1
-22641,CHEMBL608,PROBUCOL,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
-608601,CHEMBL608533,MIDOSTAURIN,CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
-22956,CHEMBL609,TRIENTINE,NCCNCCNCCN
-4775,CHEMBL61,PODOFILOX,COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
-94091,CHEMBL61006,PHENYLPROPANOLAMINE,CC(N)C(O)c1ccccc1
-23093,CHEMBL611,TERAZOSIN,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
-23199,CHEMBL612,DEXTROAMPHETAMINE,C[C@H](N)Cc1ccccc1
-23522,CHEMBL614,PYRAZINAMIDE,NC(=O)c1cnccn1
-24806,CHEMBL615,PENICILLIN V,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
-92458,CHEMBL61593,CYCLOTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O
-24991,CHEMBL617,CEPHALOTHIN,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
-26351,CHEMBL620,CLIDINIUM,C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
-26401,CHEMBL621,TRAZODONE,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
-93930,CHEMBL62193,SULFADIMETHOXINE,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1
-26431,CHEMBL622,ETODOLAC,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3
-26465,CHEMBL623,NEFAZODONE,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1
-26590,CHEMBL625,THIABENDAZOLE,c1ccc2[nH]c(-c3cscn3)nc2c1
-26722,CHEMBL626,NAFTIFINE,CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12
-27029,CHEMBL628,PENTOXIFYLLINE,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
-27072,CHEMBL629,AMITRIPTYLINE,CN(C)CCC=C1c2ccccc2CCc2ccccc21
-27112,CHEMBL631,PROPAFENONE,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
-27152,CHEMBL632,BETAMETHASONE,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
-27185,CHEMBL633,AMIODARONE,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
-27190,CHEMBL634,ALFENTANIL,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1
-27229,CHEMBL635,PREDNISONE,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
-27251,CHEMBL636,RIVASTIGMINE,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1
-27278,CHEMBL637,VENLAFAXINE,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
-27308,CHEMBL638,VORICONAZOLE,C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
-104250,CHEMBL63857,PHENOLPHTHALEIN,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
-27309,CHEMBL639,AZELASTINE,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
-4941,CHEMBL64,ISONIAZID,NNC(=O)c1ccncc1
-27341,CHEMBL640,PROCAINAMIDE,CCN(CC)CCNC(=O)c1ccc(N)cc1
-27342,CHEMBL641,ATOMOXETINE,CNCC[C@@H](Oc1ccccc1C)c1ccccc1
-27347,CHEMBL642,ACEBUTOLOL,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
-27368,CHEMBL643,PROMETHAZINE,CC(CN1c2ccccc2Sc2ccccc21)N(C)C
-573,CHEMBL6437,MIANSERIN,CN1CCN2c3ccccc3Cc3ccccc3C2C1
-97867,CHEMBL64391,ITRACONAZOLE,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
-27385,CHEMBL644,TRIMIPRAMINE,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21
-27417,CHEMBL645,BISOPROLOL,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
-27419,CHEMBL646,TRIAZOLAM,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
-1256,CHEMBL6466,COUMARIN,O=c1ccc2ccccc2o1
-27495,CHEMBL647,APRACLONIDINE,Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1
-27546,CHEMBL648,CYCLIZINE,CN1CCN(C(c2ccccc2)c2ccccc2)CC1
-98346,CHEMBL64894,GENTIAN VIOLET,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-]
-27575,CHEMBL650,METHYLPREDNISOLONE,C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12
-27576,CHEMBL651,METHADONE,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
-27588,CHEMBL652,FLECAINIDE,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
-102584,CHEMBL65375,TIPIRACIL HYDROCHLORIDE,Cl.N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl
-27610,CHEMBL654,MIRTAZAPINE,CN1CCN2c3ncccc3Cc3ccccc3C2C1
-27611,CHEMBL655,MIDAZOLAM,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
-27624,CHEMBL656,OXYCODONE,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
-27629,CHEMBL657,DIPHENHYDRAMINE,CN(C)CCOC(c1ccccc1)c1ccccc1
-27638,CHEMBL658,SUFENTANIL,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1
-27639,CHEMBL659,GALANTAMINE,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
-27647,CHEMBL660,AMANTADINE,NC12CC3CC(CC(C3)C1)C2
-27648,CHEMBL661,ALPRAZOLAM,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
-556,CHEMBL6622,ISOSORBIDE DINITRATE,O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
-27780,CHEMBL666,FOSCARNET,O=C(O)P(=O)(O)O
-27812,CHEMBL667,ACETYLCHOLINE,CC(=O)OCC[N+](C)(C)C
-28112,CHEMBL668,PROTRIPTYLINE,CNCCCC1c2ccccc2C=Cc2ccccc21
-28119,CHEMBL669,CYCLOBENZAPRINE,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21
-28310,CHEMBL671,THIOTEPA,S=P(N1CC1)(N1CC1)N1CC1
-28331,CHEMBL672,FENOFIBRATE,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
-28477,CHEMBL673,PARGYLINE,C#CCN(C)Cc1ccccc1
-28699,CHEMBL675,ALENDRONATE SODIUM,NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+]
-28939,CHEMBL677,LEVONORDEFRIN,C[C@H](N)[C@H](O)c1ccc(O)c(O)c1
-28976,CHEMBL679,EPINEPHRINE,CNC[C@H](O)c1ccc(O)c(O)c1
-29005,CHEMBL680,CEFACLOR ANHYDROUS,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
-29090,CHEMBL681,ETOMIDATE,CCOC(=O)c1cncn1[C@H](C)c1ccccc1
-29097,CHEMBL682,AMODIAQUINE,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
-29569,CHEMBL684,DIETHYLCARBAMAZINE,CCN(CC)C(=O)N1CCN(C)CC1
-29637,CHEMBL685,MEBENDAZOLE,COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
-29989,CHEMBL686,MEFENAMIC ACID,Cc1cccc(Nc2ccccc2C(=O)O)c1C
-30072,CHEMBL688,FENTANYL CITRATE,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
-30180,CHEMBL689,MANNITOL,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
-30602,CHEMBL690,PRAVASTATIN SODIUM,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.[Na+]
-31241,CHEMBL691,ETHINYL ESTRADIOL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
-31422,CHEMBL692,GLYCERIN,OCC(O)CO
-31804,CHEMBL695,TRIMETHADIONE,CN1C(=O)OC(C)(C)C1=O
-31811,CHEMBL696,ETHOSUXIMIDE,CCC1(C)CC(=O)NC1=O
-1219,CHEMBL6966,VERAPAMIL,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
-31857,CHEMBL697,METHSUXIMIDE,CN1C(=O)CC(C)(c2ccccc2)C1=O
-32027,CHEMBL698,TETRACAINE,CCCCNc1ccc(C(=O)OCCN(C)C)cc1
-1380,CHEMBL6995,PRACTOLOL,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
-6005,CHEMBL70,MORPHINE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
-32842,CHEMBL700,SULFAPYRIDINE,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
-110103,CHEMBL70046,SORIVUDINE,O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br
-32869,CHEMBL701,BACLOFEN,NCC(CC(=O)O)c1ccc(Cl)cc1
-33055,CHEMBL702,PIPERACILLIN,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O
-33060,CHEMBL703,SUXAMETHONIUM,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
-33202,CHEMBL704,MESALAMINE,Nc1ccc(O)c(C(=O)O)c1
-111390,CHEMBL70418,CLOBAZAM,CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21
-33216,CHEMBL705,ALITRETINOIN,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
-33254,CHEMBL706,CETYL ALCOHOL,CCCCCCCCCCCCCCCCO
-33373,CHEMBL707,DOXAZOSIN,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC
-33664,CHEMBL708,ZIPRASIDONE,O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
-33667,CHEMBL709,ALFUZOSIN,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC
-112090,CHEMBL70927,DEFERIPRONE,Cc1c(O)c(=O)ccn1C
-111798,CHEMBL70972,SERATRODAST,CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
-6216,CHEMBL71,CHLORPROMAZINE,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
-33679,CHEMBL710,FINASTERIDE,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
-33727,CHEMBL711,PHENINDIONE,O=C1c2ccccc2C(=O)C1c1ccccc1
-33809,CHEMBL712,ANISINDIONE,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1
-33889,CHEMBL713,ENTECAVIR ANHYDROUS,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
-34094,CHEMBL714,ALBUTEROL,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
-34197,CHEMBL715,OLANZAPINE,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
-195106,CHEMBL71595,HYDROGEN PEROXIDE,OO
-34234,CHEMBL716,QUETIAPINE,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
-34608,CHEMBL717,MEDROXYPROGESTERONE ACETATE,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
-35271,CHEMBL719,MUPIROCIN,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
-6243,CHEMBL72,DESIPRAMINE,CNCCCN1c2ccccc2CCc2ccccc21
-35486,CHEMBL720,BENZYL ALCOHOL,OCc1ccccc1
-36662,CHEMBL723,CARVEDILOL,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
-36842,CHEMBL726,FLUPHENAZINE,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
-36864,CHEMBL727,THIOGUANINE,Nc1nc2[nH]cnc2c(=S)[nH]1
-37266,CHEMBL728,PROCHLORPERAZINE,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
-37316,CHEMBL729,LOPINAVIR,Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
-37493,CHEMBL730,NITROGLYCERIN,O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
-117805,CHEMBL73234,CARBETAPENTANE,CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1
-37820,CHEMBL734,ACETOHYDROXAMIC ACID,CC(=O)NO
-38569,CHEMBL738,THIOPENTAL SODIUM,CCCC(C)C1(CC)C(=O)[N-]C(=S)NC1=O.[Na+]
-6480,CHEMBL74,CROMOLYN SODIUM,O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1.[Na+].[Na+]
-38727,CHEMBL741,LAMOTRIGINE,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
-2216,CHEMBL7413,METHOHEXITAL,C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O
-38833,CHEMBL742,KETAMINE,CNC1(c2ccccc2Cl)CCCCC1=O
-38898,CHEMBL744,RILUZOLE,Nc1nc2ccc(OC(F)(F)F)cc2s1
-39540,CHEMBL746,NEDOCROMIL,CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12
-114506,CHEMBL74632,MOXALACTAM,CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21
-39624,CHEMBL748,PRALIDOXIME CHLORIDE,C[n+]1ccccc1/C=N/O.[Cl-]
-39857,CHEMBL750,ZONISAMIDE,NS(=O)(=O)Cc1noc2ccccc12
-40940,CHEMBL752,ADENOSINE PHOSPHATE,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
-41434,CHEMBL753,PHENOXYBENZAMINE,CC(COc1ccccc1)N(CCCl)Cc1ccccc1
-41644,CHEMBL754,FOSCARNET SODIUM,O=C([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+]
-117758,CHEMBL75435,DEXKETOPROFEN,C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
-2355,CHEMBL7568,QUINACRINE,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
-119288,CHEMBL75880,PERHEXILINE,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1
-6579,CHEMBL76,CHLOROQUINE,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
-42290,CHEMBL760,ANAGRELIDE,O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1
-42468,CHEMBL761,NAPHAZOLINE,c1ccc2c(CC3=NCCN3)cccc2c1
-42520,CHEMBL762,OXYMETAZOLINE,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1
-122247,CHEMBL76370,TEGASEROD,CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
-43086,CHEMBL765,GUANETHIDINE,N=C(N)NCCN1CCCCCCC1
-43261,CHEMBL766,CILASTATIN,CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O
-43354,CHEMBL768,ESMOLOL,COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
-43448,CHEMBL770,TOLAZOLINE,c1ccc(CC2=NCCN2)cc1
-43740,CHEMBL771,CYCLOSERINE,N[C@@H]1CONC1=O
-43952,CHEMBL772,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
-2367,CHEMBL7728,HEXOBARBITAL,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
-44010,CHEMBL773,GLYCINE,NCC(=O)O
-44647,CHEMBL776,METAPROTERENOL,CC(C)NCC(O)c1cc(O)cc(O)c1
-44876,CHEMBL777,CLAVULANIC ACID,O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21
-44905,CHEMBL778,DEXMEDETOMIDINE,Cc1cccc([C@H](C)c2c[nH]cn2)c1C
-44920,CHEMBL779,TADALAFIL,CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
-46073,CHEMBL780,PENTETIC ACID,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
-46385,CHEMBL781,MAZINDOL,OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
-46726,CHEMBL782,TOLBUTAMIDE,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
-46727,CHEMBL783,NATEGLINIDE,CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1
-47340,CHEMBL786,TAMOXIFEN CITRATE,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
-2407,CHEMBL7863,APROBARBITAL,C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
-47447,CHEMBL787,MONTELUKAST,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
-47675,CHEMBL788,IDOXURIDINE,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I
-6723,CHEMBL79,LIDOCAINE,CCN(CC)CC(=O)Nc1c(C)cccc1C
-48849,CHEMBL790,CHLORHEXIDINE,N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
-49842,CHEMBL796,METHYLPHENIDATE,COC(=O)C(c1ccccc1)C1CCCCN1
-49869,CHEMBL797,PHENSUXIMIDE,CN1C(=O)CC(c2ccccc2)C1=O
-50440,CHEMBL799,CILOSTAZOL,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
-241,CHEMBL8,CIPROFLOXACIN,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
-6902,CHEMBL80,NALOXONE,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
-51042,CHEMBL802,MINOXIDIL,Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]
-51182,CHEMBL803,CYTARABINE,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
-52087,CHEMBL806,FLUTAMIDE,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
-52523,CHEMBL807,MEMANTINE,CC12CC3CC(C)(C1)CC(N)(C3)C2
-52874,CHEMBL808,ECONAZOLE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
-53616,CHEMBL809,SERTRALINE,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
-6914,CHEMBL81,RALOXIFENE,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
-53686,CHEMBL810,TEMOZOLOMIDE,Cn1nnc2c(C(N)=O)ncn2c1=O
-54051,CHEMBL811,BROMPHENIRAMINE,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
-54149,CHEMBL812,PYRIDOSTIGMINE BROMIDE,CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-]
-54211,CHEMBL813,EPROSARTAN,CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
-54722,CHEMBL814,FLUVOXAMINE,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1
-55033,CHEMBL815,DINOPROST,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
-56131,CHEMBL817,TOLAZAMIDE,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
-56402,CHEMBL818,IOBENGUANE,N=C(N)NCc1cccc(I)c1
-56432,CHEMBL819,OXACILLIN,Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
-56644,CHEMBL820,BUSULFAN,CS(=O)(=O)OCCCCOS(C)(=O)=O
-56752,CHEMBL821,GUANIDINE,N=C(N)N
-56831,CHEMBL822,TERBINAFINE,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12
-57175,CHEMBL826,ENOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
-57397,CHEMBL827,DEXMETHYLPHENIDATE,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1
-57833,CHEMBL829,METHYLPROMAZINE,CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
-6968,CHEMBL83,TAMOXIFEN,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
-58841,CHEMBL830,EFLORNITHINE,NCCCC(N)(C(=O)O)C(F)F
-138594,CHEMBL83063,RITODRINE,CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1
-59519,CHEMBL831,LOXAPINE,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
-60232,CHEMBL832,SULFINPYRAZONE,O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
-60319,CHEMBL833,TICLOPIDINE,Clc1ccccc1CN1CCc2sccc2C1
-60401,CHEMBL834,PAMIDRONIC ACID,NCCC(O)(P(=O)(O)O)P(=O)(O)O
-61181,CHEMBL836,TAMSULOSIN,CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
-61706,CHEMBL838,BENAZEPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
-62182,CHEMBL839,CARTEOLOL,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2
-7501,CHEMBL84,TOPOTECAN,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1
-62259,CHEMBL841,LOPERAMIDE,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
-62615,CHEMBL842,CHLOROTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
-62701,CHEMBL843,ROSIGLITAZONE MALEATE,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
-62817,CHEMBL844,BRIMONIDINE,Brc1c(NC2=NCCN2)ccc2nccnc12
-63252,CHEMBL846,CALCITRIOL,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
-63445,CHEMBL847,OXAMNIQUINE,CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1
-63649,CHEMBL848,LENALIDOMIDE,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
-64200,CHEMBL849,TRICLOSAN,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
-7714,CHEMBL85,RISPERIDONE,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
-65351,CHEMBL850,SPARFLOXACIN,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1
-65415,CHEMBL852,MELPHALAN,N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
-139173,CHEMBL85231,MEDIFOXAMINE,CN(C)CC(Oc1ccccc1)Oc1ccccc1
-65494,CHEMBL853,ZALCITABINE,Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1
-65539,CHEMBL855,TRIPROLIDINE,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1
-65728,CHEMBL856,PRIMIDONE,CCC1(c2ccccc2)C(=O)NCNC1=O
-65798,CHEMBL857,BIOTIN,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
-7736,CHEMBL86,METOCLOPRAMIDE,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
-66016,CHEMBL861,MEPHENYTOIN,CCC1(c2ccccc2)NC(=O)N(C)C1=O
-66029,CHEMBL862,GUANFACINE,N=C(N)NC(=O)Cc1c(Cl)cccc1Cl
-66213,CHEMBL863,CYSTEINE,N[C@@H](CS)C(=O)O
-139099,CHEMBL86304,MOCLOBEMIDE,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
-66273,CHEMBL864,CARBINOXAMINE,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1
-67010,CHEMBL865,VALDECOXIB,Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
-68396,CHEMBL866,MYCOPHENOLIC ACID,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
-68817,CHEMBL867,IOPANOIC ACID,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O
-139241,CHEMBL86715,PROCYCLIDINE,OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1
-70239,CHEMBL869,NITROFURAZONE,NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
-70674,CHEMBL870,ALENDRONIC ACID,NCCCC(O)(P(=O)(O)O)P(=O)(O)O
-70675,CHEMBL871,ETIDRONIC ACID,CC(O)(P(=O)(O)O)P(=O)(O)O
-139434,CHEMBL87493,FENFLURAMINE,CCNC(C)Cc1cccc(C(F)(F)F)c1
-73547,CHEMBL877,TRANEXAMIC ACID,NC[C@H]1CC[C@H](C(=O)O)CC1
-73548,CHEMBL878,METOLAZONE,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C
-139940,CHEMBL87992,ESLICARBAZEPINE ACETATE,CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21
-8417,CHEMBL88,CYCLOPHOSPHAMIDE ANHYDROUS,O=P1(N(CCCl)CCCl)NCCCO1
-74284,CHEMBL880,FAMCICLOVIR,CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O
-74911,CHEMBL885,EMTRICITABINE,Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F
-75752,CHEMBL887,RASAGILINE,C#CCN[C@@H]1CCc2ccccc21
-75901,CHEMBL888,GEMCITABINE,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
-76766,CHEMBL891,CLOXACILLIN,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
-77085,CHEMBL893,DICLOXACILLIN,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
-77128,CHEMBL894,BUPROPION,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
-77207,CHEMBL895,NALBUPHINE,Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
-141484,CHEMBL89598,VIGABATRIN,C=CC(N)CCC(=O)O
-77459,CHEMBL896,HYDROXYZINE,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
-77474,CHEMBL897,PROBENECID,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
-77652,CHEMBL898,DIFLUNISAL,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
-246,CHEMBL9,NORFLOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
-8910,CHEMBL90,HISTAMINE,NCCc1c[nH]cn1
-77779,CHEMBL900,ORPHENADRINE,Cc1ccccc1C(OCCN(C)C)c1ccccc1
-78303,CHEMBL902,FAMOTIDINE,NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
-78902,CHEMBL904,DEXMETHYLPHENIDATE HYDROCHLORIDE,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1.Cl
-79047,CHEMBL905,RIZATRIPTAN,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
-142808,CHEMBL90555,VINCRISTINE,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[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
-149457,CHEMBL90593,PRASTERONE,C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
-80209,CHEMBL908,CHLORPROTHIXENE,CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21
-8917,CHEMBL91,MICONAZOLE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
-80965,CHEMBL911,ZOLPIDEM,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
-147769,CHEMBL91397,RUPATADINE,Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
-81683,CHEMBL914,FEXOFENADINE,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
-82047,CHEMBL915,NEDOCROMIL SODIUM,CCCc1c2oc(C(=O)[O-])cc(=O)c2cc2c(=O)cc(C(=O)[O-])n(CC)c12.[Na+].[Na+]
-82721,CHEMBL916,TIROFIBAN,CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
-82983,CHEMBL917,FLOXURIDINE,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
-83000,CHEMBL918,PHENACEMIDE,NC(=O)NC(=O)Cc1ccccc1
-83044,CHEMBL919,FOSPHENYTOIN SODIUM,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)([O-])[O-].[Na+].[Na+]
-9097,CHEMBL92,DOCETAXEL ANHYDROUS,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
-83515,CHEMBL922,ADEFOVIR DIPIVOXIL,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
-5622,CHEMBL9225,HEXESTROL,CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1
-83772,CHEMBL923,RISEDRONIC ACID,O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O
-83838,CHEMBL924,ZOLEDRONIC ACID ANHYDROUS,O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
-84482,CHEMBL925,TYROSINE,N[C@@H](Cc1ccc(O)cc1)C(=O)O
-84505,CHEMBL926,DOBUTAMINE,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
-84624,CHEMBL927,CEFDINIR,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1
-84644,CHEMBL928,DANTROLENE SODIUM,O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1.[Na+]
-85233,CHEMBL929,DELAVIRDINE MESYLATE,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1.CS(=O)(=O)O
-9217,CHEMBL93,ZILEUTON,CC(c1cc2ccccc2s1)N(O)C(N)=O
-85305,CHEMBL930,GLUTAMINE,NC(=O)CC[C@H](N)C(=O)O
-85649,CHEMBL931,HALOTHANE,FC(F)(F)C(Cl)Br
-86042,CHEMBL932,DIPYRIDAMOLE,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
-150941,CHEMBL93268,SODIUM NITRITE,O=N[O-].[Na+]
-86284,CHEMBL934,METYRAPONE,CC(C)(C(=O)c1cccnc1)c1cccnc1
-86466,CHEMBL936,DIPHENIDOL,OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
-86784,CHEMBL937,DIETHYLCARBAMAZINE CITRATE,CCN(CC)C(=O)N1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
-88232,CHEMBL939,GEFITINIB,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
-88316,CHEMBL940,GABAPENTIN,NCC1(CC(=O)O)CCCCC1
-150722,CHEMBL94081,ALCLOFENAC,C=CCOc1ccc(CC(=O)O)cc1Cl
-88797,CHEMBL941,IMATINIB,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
-88841,CHEMBL942,BISACODYL,CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
-153408,CHEMBL94394,BUFEXAMAC,CCCCOc1ccc(CC(=O)NO)cc1
-89357,CHEMBL944,CHLOROPROCAINE HYDROCHLORIDE,CCN(CC)CCOC(=O)c1ccc(N)cc1Cl.Cl
-152819,CHEMBL94454,MIZOLASTINE,CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
-89526,CHEMBL945,AMILORIDE,N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
-89672,CHEMBL946,AZATADINE,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
-9333,CHEMBL95,TACRINE,Nc1c2c(nc3ccccc13)CCCC2
-91369,CHEMBL951,IOPHENDYLATE,CCOC(=O)CCCCCCCCC(C)c1ccc(I)cc1
-92412,CHEMBL953,ENTACAPONE,CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
-93117,CHEMBL956,SUPROFEN,CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
-93617,CHEMBL957,BOSENTAN,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
-160056,CHEMBL95889,BETAINE,C[N+](C)(C)CC(=O)O
-93858,CHEMBL959,RIMANTADINE,CC(N)C12CC3CC(CC(C3)C1)C2
-93895,CHEMBL960,LEFLUNOMIDE,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
-94408,CHEMBL962,EPOPROSTENOL SODIUM,CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)[O-])O[C@H]2C[C@H]1O.[Na+]
-94484,CHEMBL963,OXYMORPHONE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
-94571,CHEMBL964,DISULFIRAM,CCN(CC)C(=S)SSC(=S)N(CC)CC
-94790,CHEMBL965,CARBAMOYLCHOLINE,C[N+](C)(C)CCOC(N)=O
-95909,CHEMBL967,TEMAZEPAM,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21
-95929,CHEMBL968,FLURAZEPAM,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
-95969,CHEMBL969,PRAZEPAM,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1
-95970,CHEMBL970,HALAZEPAM,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F
-95978,CHEMBL971,PENTOBARBITAL SODIUM,CCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.[Na+]
-96021,CHEMBL972,SELEGILINE,C#CCN(C)[C@H](C)Cc1ccccc1
-96107,CHEMBL973,TERIFLUNOMIDE,C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
-96595,CHEMBL975,MESNA,O=S(=O)([O-])CCS.[Na+]
-99024,CHEMBL976,PRAZIQUANTEL,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
-99284,CHEMBL977,HYDROCORTISONE HEMISUCCINATE ANHYDROUS,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O
-99320,CHEMBL978,METHACHOLINE,CC(=O)OC(C)C[N+](C)(C)C
-99389,CHEMBL979,MEPROBAMATE,CCCC(C)(COC(N)=O)COC(N)=O
-11305,CHEMBL98,VORINOSTAT,O=C(CCCCCCC(=O)Nc1ccccc1)NO
-100157,CHEMBL980,GUAIFENESIN,COc1ccccc1OCC(O)CO
-100310,CHEMBL981,FENOFIBRIC ACID,CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
-100696,CHEMBL982,NALMEFENE,C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
-101810,CHEMBL983,SUCCINYLCHOLINE CHLORIDE,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]
-101924,CHEMBL984,MIVACURIUM CHLORIDE,COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2.[Cl-].[Cl-]
-102073,CHEMBL985,UREA,NC(N)=O
-104574,CHEMBL986,RETINOL,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1
-105252,CHEMBL989,FLUOCINOLONE ACETONIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
-105442,CHEMBL990,BUTENAFINE,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
-107119,CHEMBL991,STAVUDINE,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O
-109797,CHEMBL995,LOSARTAN POTASSIUM,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1.[K+]
-109807,CHEMBL996,CEFOXITIN,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21
-110435,CHEMBL997,IBANDRONIC ACID,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
-110803,CHEMBL998,LORATADINE,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
-164035,CHEMBL99946,LEVOMILNACIPRAN,CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN