chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL13503 | COc1cc(OC)c(C2CC[C@H]2N)cc1OC |
CHEMBL13828 | O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 |
CHEMBL13830 | O=C(NN1CCNCC1)c1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1 |
CHEMBL13831 | CCCCNCc1cccc(Br)c1.Cl |
CHEMBL13525 | CC(C)n1c(=O)nc(-c2ccc(F)cc2)c2cc3c(cc21)OCO3 |
CHEMBL13561 | C[S+]([O-])CC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2 |
CHEMBL13562 | CCNCc1cc(Cl)ccc1Cl.Cl |
CHEMBL13563 | Nc1nc(O)c2ncn(C[S+]([O-])C(CO)CO)c2n1 |
CHEMBL13564 | CCN(CC)CCNC(=O)c1ccc(I)cc1 |
CHEMBL13565 | CC(=O)[C@@]12OC(C)(c3ccc(N=C=S)cc3)O[C@@H]1CC1C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]12C |
CHEMBL13672 | CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](Nc3nc4cc[nH]cc-4n3)C2SC1 |
CHEMBL1163482 | Cc1cc(C)c(-n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)c1 |
CHEMBL13588 | CN1C[C@H](CN2CC(=O)NC2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 |
CHEMBL13589 | Nc1ncnc(Nc2ccccc2)n1 |
CHEMBL13590 | CCNCc1ccc(Cl)c(C(F)(F)F)c1.Cl |
CHEMBL4543171 | C[C@H](N)c1ccc(F)cc1OC(F)F |
CHEMBL4543172 | COc1cc(NC(=O)Cn2nc3c(Oc4ccccc4)nccn3c2=O)cc(OC)c1 |
CHEMBL13591 | CN1CC(C2=NCCN2)Oc2c1ccc1ccccc21 |
CHEMBL13592 | CN(C)CCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2 |
CHEMBL13690 | CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCc1ccccc1 |
CHEMBL13504 | COC(=O)c1ccc(OCC(O)CNC(C)C)cc1 |
CHEMBL13505 | O=C(Cc1ccccc1)c1cc2cc(CCl)ccc2oc1=O |
CHEMBL13506 | CCn1c(=O)c2cc(C=O)cn2c2ccccc21 |
CHEMBL13612 | CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4cscc4[nH]3)C2SC1 |
CHEMBL13613 | C/N=C(/NC#N)C1=CC(C)(C)Oc2ccc(C#N)cc21 |
CHEMBL13526 | O=C(NC1CCCCC1)NC1CCCC(NC(=O)NC2CCCCC2)C1 |
CHEMBL13527 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc[n+]([O-])cc3nc2-1 |
CHEMBL13528 | CC(C)Cc1c(O)n(-c2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL4543211 | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1 |
CHEMBL4543212 | Cc1ccc(-c2cn(Cc3ccc(-c4cnn(C)c4)cc3)nn2)cc1 |
CHEMBL13530 | COc1cc(C2CC2N)c(OC)cc1C |
CHEMBL13531 | CC1(C)Cc2cc(Cl)ccc2C=[N+]1[O-] |
CHEMBL3309507 | CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2=C(CCC(=O)N2Cc2ccccc2)C[C@@]3(O)[C@H]1C5 |
CHEMBL13673 | COc1cc(Cc2cnc(N)nc2N)cc(OCCCCC(=O)O)c1OC |
CHEMBL13674 | CC(C)CCN1C(C)CCCC1C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)OC(C)(C)C |
CHEMBL13757 | CC(C)(C)c1cccc2c1OCC2(C)C |
CHEMBL1163485 | O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1cccc(F)c1 |
CHEMBL13758 | CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](Nc3nc4cc(N)ccc4[nH]3)C2SC1 |
CHEMBL13691 | CCCN(CCC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@@H]3CC[C@H](C2)N3CCc2ccccc2)cc1 |
CHEMBL4543222 | CCS(=O)(=O)CCN1CC(Oc2ccc(C#N)cc2)C1 |
CHEMBL4543223 | COc1ccc(-c2coc3cc(OCCOCCN4CCCCC4)ccc3c2=O)cc1 |
CHEMBL4543224 | Cc1c(C(=O)N2CC(C(F)(F)F)CC(C(F)(F)F)C2)cnn1-c1nc2ccsc2c(=O)[nH]1 |
CHEMBL13692 | CCc1ccc2ccc3nc(C(=O)O)cn3c2c1 |
CHEMBL13693 | NC(=O)c1ccccc1NC(=O)Nc1cc(NC(=O)Nc2ccccc2C(N)=O)c(Br)cc1Br |
CHEMBL13785 | CC(O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2 |
CHEMBL3309594 | CN1CCN(C(=O)C[C@H](Nc2ccnc3cc(Cl)ccc23)C(=O)N2CCN(C)CC2)CC1 |
CHEMBL13614 | NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NSC(=S)N3CCOCC3)cc2)s1 |
CHEMBL13615 | CCCCNCc1cccc(C(F)(F)F)c1.Cl |
CHEMBL13616 | C=C(C)CN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@@H]3CC[C@H](C2)N3C)cc1 |
CHEMBL13714 | c1ccc2c(c1)ncc1nc(-c3nn[nH]n3)cn12 |
CHEMBL13715 | Fc1cccc(C2=NCCN2)c1 |
CHEMBL13716 | CC(C)N1C(=O)NC(c2ccc(OCc3ccccc3)cc2)c2cc3c(cc21)OCO3 |
CHEMBL13640 | Cc1ccc(NC(=O)Nc2cccc(NC(=O)Nc3ccc(C)cc3C)c2)c(C)c1 |
CHEMBL13642 | OC1CCN(C2=Nc3ccccc3Cn3c2cc2ccccc23)CC1 |
CHEMBL13643 | CC(=O)O.CCN(Cc1ccccc1[N+](=O)[O-])C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |
CHEMBL13644 | CN1CCN2c3ccccc3Cc3sccc3C2C1 |
CHEMBL13645 | CN1CCN2c3ccccc3Cc3ccsc3C2C1 |
CHEMBL13646 | NCCC(=O)Nc1nnc(S(N)(=O)=O)s1 |
CHEMBL3309547 | C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2)n1 |
CHEMBL4543244 | O=S(=O)(CCN1CCCCC1)c1ccccc1 |
CHEMBL4543245 | O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1)NCc1ccccc1 |
CHEMBL4543246 | Clc1ccc(CN2CCOCC2)c(Cl)c1 |
CHEMBL13759 | O=C(O)c1cn2c(ccc3ccccc32)n1 |
CHEMBL13760 | COc1ccc2c(c1)OC=C(c1ccc(OC)c(OC)c1)[C@@H]2O |
CHEMBL13761 | CC1(C)Cc2cccc(Cl)c2C=[N+]1[O-] |
CHEMBL13854 | FC(F)(F)c1ccc(C2=NCCN2)cc1 |
CHEMBL13855 | Oc1ccc(Cl)cc1-n1nc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nc1O |
CHEMBL13856 | COc1ccccc1N1CCN(CCn2c(=O)[nH]c3scc(-c4cccc(C)c4)c3c2=O)CC1 |
CHEMBL13876 | O=[N+]([O-])c1ccc(-c2[nH]ccc3c4ccccc4nc2-3)cc1 |
CHEMBL13877 | COC(=O)CCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |
CHEMBL13878 | C#CCCCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 |
CHEMBL13879 | Fc1ccc(C2=NCCN2)cc1Cl |
CHEMBL13586 | CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=NC(C)C(C)N3)C2SC1 |
CHEMBL13717 | CCCCCCNCc1ccccc1.Cl |
CHEMBL13718 | CCCCNCc1ccccc1.Cl |
CHEMBL13719 | CCNCc1cccc(C(F)(F)F)c1.Cl |
CHEMBL13720 | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](CC#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](C)CNC2=O)cc1 |
CHEMBL13721 | CCCC1(C2=NCCN2)CN(C)c2ccccc2O1 |
CHEMBL13813 | CCCSC1=NS(=O)(=O)c2cc(C)cnc2N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL13814 | CCCNCc1ccc(OC)cc1.Cl |
CHEMBL13815 | COCCOCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2 |
CHEMBL13737 | CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=NC(C(N)=O)CN3)C2SC1 |
CHEMBL13738 | CNCc1cccc(C(F)(F)F)c1.Cl |
CHEMBL533 | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 |
CHEMBL13739 | CC(C)n1c(=O)nc(-c2ccc3c(c2)OCO3)c2cc3c(cc21)OCO3 |
CHEMBL13740 | CC(C)C(NC(=O)Cn1ccc2c(=O)n(CC(=O)OCc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F |
CHEMBL3309548 | C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)Nc3cccc(Cl)c3)c2)n1 |
CHEMBL13857 | CCCCN(C)C(=O)CCCCCCCCCCSC(Cc1ccc(OCc2ccccc2)cc1)c1ccc(OC)cc1 |
CHEMBL13858 | COc1cc(=O)n2c3c(cccc13)OC(C1=NCCN1)C2 |
CHEMBL13859 | COc1cccc(C=O)c1O |
CHEMBL13860 | CCNc1nn2c(-c3ccccc3)nnc2c2ccccc12 |
CHEMBL13566 | CS(=O)(=O)c1cc2nc(C(=O)O)cn2c2ccccc12 |
CHEMBL13567 | CCCCn1c(=O)c2cc(C(=O)O)cn2c2cc(Cl)c(Cl)cc21 |
CHEMBL13568 | CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O |
CHEMBL13119 | CC1CC[C@@]2(OC1)OC1CC3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@]3(C)[C@@]1(O)[C@@H]2C |
CHEMBL13120 | Fc1ccc2[nH]c3c(c2c1)CCN(CCCCc1ccnc2ccccc12)C3 |
CHEMBL13121 | O=NN(CCF)C(=O)NC1CCCCCCCCCCC1 |
CHEMBL13215 | CC(C(=O)O)n1cc(C(=O)c2ccccc2F)c2ccccc21 |
CHEMBL13217 | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](SCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C |
CHEMBL13218 | NCc1ccc(Cl)cc1 |
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