chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4288607 | Nc1oc2cnccc2c1Nc1cccc(C2CCCCC2)c1 |
CHEMBL4288608 | CCC/N=C1\S/C(=C\c2ccc(C(=O)OC)cc2)C(=O)N1c1ccccc1C |
CHEMBL4288689 | Cc1ccc(-c2csc(NC(=O)COc3ccc(F)cc3F)n2)cc1 |
CHEMBL4288690 | CCCNC(=S)NCC1CCc2ccc3ccc(OC)cc3c21 |
CHEMBL4288691 | O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](Oc2ccc(F)cc2)C1 |
CHEMBL4288692 | COc1cccc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1 |
CHEMBL4288777 | C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC(Sc1ccccc1)C1=CCOC1=O |
CHEMBL4288778 | O=C(NS(=O)(=O)/C=C/c1ccccc1)c1ccc(Cl)s1 |
CHEMBL4288779 | N#Cc1cccc(-c2nc3c([nH]2)C(=O)c2ccccc2C3=O)c1 |
CHEMBL4288780 | O=c1[nH]c2cc(S(=O)(=O)Nc3ccc4[nH]ncc4c3)ccc2o1 |
CHEMBL4288781 | O=C(/C=C/c1cc(F)ccc1O)c1ccc(Cl)cc1 |
CHEMBL4283376 | Nc1ccc(CCNC(=O)NCCCc2ccccc2)cc1 |
CHEMBL4283377 | COc1cc(C(=O)c2cnn(-c3ccccc3)c2)cc(OC)c1OC |
CHEMBL4283378 | O=Cc1ccc(OCCCCc2cn(CCOCCOCCOc3ccc(-c4oc5ccccc5c(=O)c4OCc4ccccc4)cc3)nn2)cc1 |
CHEMBL4283379 | C[C@@H](O)CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\C(=O)O |
CHEMBL4283380 | O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(c2ccncc2)CC1 |
CHEMBL4283464 | O=P(O)(O)C(O)(CCCCc1ncccn1)P(=O)(O)O |
CHEMBL4283465 | O=c1ccc2ccc(OCCCCBr)cc2o1 |
CHEMBL4283466 | CSc1ncc2c(n1)CCc1cnc(Nc3ccc(N)cc3)nc1-2 |
CHEMBL4283467 | Cc1ccc(-n2c(N/N=C3\C(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1 |
CHEMBL4283549 | COc1ccc2c(c1)-c1n[nH]c(/C=C3\C(=O)Nc4ccc(Br)cc43)c1C2 |
CHEMBL4283550 | COc1cc2c(N3CCN(C(=O)C(C)C)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1 |
CHEMBL4283551 | COc1cc(/C=C2\CCc3c(cc4cccn4c3C(=O)c3ccccc3)C2=O)cc(OC)c1 |
CHEMBL4283638 | CC(c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1)N1CCCC1 |
CHEMBL4283639 | CCCCNc1nc(N)nc2c1CN(Cc1ccccc1Cl)CC2 |
CHEMBL4283640 | CNc1ccc(Br)cc(C(=O)/C=C/c2ccc(Cl)cc2)c1=O |
CHEMBL4283641 | Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC[C@H](N)C3)ncnn12 |
CHEMBL4283642 | O=C(c1cccc2ccccc12)c1cn(CC2CCOCC2)c2ccc(OCc3ccccc3)cc12 |
CHEMBL4283643 | C/C(=N\O)c1ccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)nc2N)cc1 |
CHEMBL4283644 | CC(=O)NCCc1ccc(OC2CCC(OCc3ccccc3C)CC2)c(O)c1-c1cccc(F)c1 |
CHEMBL4283722 | CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1C(=O)C=C(OC)[C@@H]1Cc1ccccc1 |
CHEMBL4283723 | O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cccc(-c2nc3ccccc3o2)c1 |
CHEMBL4283724 | NC(=O)c1cnc2c(NC3CC3)cc(NC3CCCCC3)nn12 |
CHEMBL4283725 | CC1=C[C@@H](O/C=C2/C(=O)OC3c4ccccc4CC23)OC1=O |
CHEMBL4283726 | O=C(c1cscn1)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1 |
CHEMBL4283727 | N=C(Nc1ccc(-c2nc3cc(CC(=O)O)ccc3o2)cc1)Nc1ccc(-c2nc3cc(CC(=O)O)ccc3o2)cc1 |
CHEMBL4283814 | Cc1ccc(NC(=O)c2cc(=O)c3cc(/C=C/C(=O)O)ccc3o2)cc1 |
CHEMBL4283815 | Oc1cc(CN2CCCC2)c2ccccc2n1 |
CHEMBL4283816 | COc1ccc(-c2cc(CNS(=O)(=O)c3ccc(C)cc3)on2)cc1OC |
CHEMBL4283817 | CSCC[C@H](N)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CSSC[C@H](NC2=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](... |
CHEMBL4283818 | C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C/C(=C\C(=O)O)C(=O)[C@](C)(C(=O)OCc6ccccc6)[C@@H]5CC[C@]43C)[C@H]12 |
CHEMBL4283819 | CCCN1C(=O)O[C@@H]2C[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)C[C@@H]21 |
CHEMBL4283906 | CCCCn1c(C(=O)/C=C/c2ccc(F)cc2)nc2ccccc21 |
CHEMBL4283907 | NC(=O)c1ccc(Oc2ccc(N)cc2)cc1 |
CHEMBL4283908 | CCC1CN(C(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c2cc(C)ccc2O1 |
CHEMBL4283909 | Cc1[nH]nc(N)c1-c1ccc(Cl)c(Cl)c1 |
CHEMBL4283984 | O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(S(=O)(=O)c2ccc(O)cc2)cc1 |
CHEMBL4283985 | O=C(c1ccccc1)N1CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1 |
CHEMBL4283986 | CCCCCN(C)Cc1cc(N)ccc1O.Cl.Cl |
CHEMBL4283987 | CN1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1 |
CHEMBL4283988 | O=C(O)CC1(c2ccc(OCC3COc4ccc(Cl)cc4O3)cc2)COC1 |
CHEMBL4284069 | C=CC(=O)Nc1ccccc1C(=O)Nc1cc(CCc2cc(OC)cc(OC)c2)[nH]n1 |
CHEMBL4284070 | Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)C2c1ccc([N+](=O)[O-])cc1 |
CHEMBL4284071 | C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)ncc2Cl)c1 |
CHEMBL4284072 | O=C1NC(=O)/C(=C/c2ccc(OCN3C(=O)c4ccccc4C3=O)cc2)S1 |
CHEMBL4284154 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)C(C)C)[C@H]1NC(C)=O |
CHEMBL4284155 | COc1cc(C(=O)/C=C/c2cc3c([nH]c4ccccc43)c(-c3ccc(F)cc3)n2)cc(OC)c1OC |
CHEMBL4284156 | C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCN4CCOCC4)c(Cl)c3)ncc2Cl)c1 |
CHEMBL4284157 | COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)c(F)c3)cc1)CC2 |
CHEMBL4284158 | COc1ccc2c(=O)c(OCCCN3CCN(C)CC3)c(-c3ccc(OC)c(OC)c3)oc2c1 |
CHEMBL4284159 | O=P(OCc1ccccc1)(OCc1ccccc1)C(c1c[nH]c2ccc(C(F)(F)F)cc12)c1c[nH]c2ccc(C(F)(F)F)cc12 |
CHEMBL4284160 | C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C[C@]3(C)[C@@]3(C4)C(=O)O[C@@H]4C=C5CCC[C@H](C)[C@@]5(C)C[C@@H]43)[C@@](C)(O)CC[C@@H]12 |
CHEMBL4284244 | COc1cc(Cc2cnc(N)nc2NC(=O)C(N)Cc2c[nH]c3ccccc23)cc(OC)c1OC |
CHEMBL4284245 | CCOc1ccc(NC(=O)/C(C#N)=C(\NC)SC)cc1 |
CHEMBL4284246 | N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1N.O=S(=O)(O)O |
CHEMBL4284247 | CCc1ccc(Sc2cc(=O)n(O)c(=O)[nH]2)cc1 |
CHEMBL4284328 | Cc1cc(Cl)ccc1-c1cc(CN2CCOCC2)c(C)n1-c1ccc(F)cc1 |
CHEMBL4284329 | O=c1cc(Cc2cccc(-c3ccc(Cl)cc3)c2)[nH]c(=O)n1O |
CHEMBL4284330 | Cc1cc(=O)n(C)c2ccc(S(=O)(=O)NC(C)(C)C)cc12 |
CHEMBL4284331 | COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)CC1 |
CHEMBL4284332 | CCCCSc1ccc2c(cc1=O)[C@@H](N)CCc1cc(OC)c(OC)c(OC)c1-2 |
CHEMBL4284333 | O=CC1=C(Cl)c2cc(Cl)ccc2SC1 |
CHEMBL4284419 | N#CCCN(Cc1cccs1)S(=O)(=O)c1ccc(F)cc1 |
CHEMBL4284420 | O=C(N1CCN(c2ncnc3[nH]nc(Cl)c23)CC1)C1(c2ccc(Cl)cc2)CCNCC1 |
CHEMBL4284421 | C[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@@H](N)CCCCNC(=O)C(N)CCCCN=C(N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O |
CHEMBL4284422 | Oc1ccc(-c2ccc(-c3ccc(O)cc3Cl)[se]2)c(Cl)c1 |
CHEMBL4284423 | O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(-c3ccc(C(F)(F)F)cc3)cc(Cl)cn12 |
CHEMBL4284505 | CCCCNc1nc(N)nc2c1CN(C(=O)C(C)C)CC2 |
CHEMBL4284506 | O=C(COc1ccc(-c2ccccc2)cc1)N1CCC(N2CCOCC2)CC1 |
CHEMBL4284507 | Oc1ccc(-c2n[nH]cc2-c2ccccc2F)c(O)c1O |
CHEMBL4284508 | O=C(NCCc1ccc(O)cc1)c1ccc2ccccc2n1 |
CHEMBL4284586 | Cn1c(N)c(C#N)c2cc(OCc3ccccc3)ccc21 |
CHEMBL4284587 | Cc1cc(C)n(C(=O)c2ccc(-c3ccc(Br)cc3)o2)n1 |
CHEMBL4284588 | Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)CC3CC3)CC1)cn2C |
CHEMBL4284589 | COc1ccc2c(c1Cl)CC(C)n1cc(C(=O)O)c(=O)cc1-2 |
CHEMBL4284672 | CC(CC(=O)O)CC(=O)c1c(CCCCCc2ccccc2)n(C)c2ccc(Cl)cc12 |
CHEMBL4284673 | COc1ccccc1C(=O)c1sc(N)cc1-c1ccnc(Cl)c1 |
CHEMBL4284674 | CCOC(=O)c1cnc(N2CCN(Cc3cc(C)cc(C)c3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C |
CHEMBL4284675 | CCNC(=S)NNc1nc2ccccc2n2cnnc12 |
CHEMBL4284676 | CCCCCCCCC/C(=N\O)c1cc(-c2ccc(OC)c(F)c2)ccc1O |
CHEMBL4284764 | NC(=O)c1cc[n+](CCCC[n+]2ccc(/C=N/O)c(Cl)c2)cc1.[Br-].[Br-] |
CHEMBL4284765 | CCOc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)nn(-c3ccc(OC)cc3)c2N)cc1 |
CHEMBL4284766 | Cc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 |
CHEMBL4284767 | N#Cc1cccnc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1 |
CHEMBL4284768 | CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1 |
CHEMBL4284857 | CCC(C)CNCC(=O)N1CCc2sccc2C1c1cccc(C)n1 |
CHEMBL4284858 | CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H... |
CHEMBL4284859 | CCN(Cc1ccccc1)c1nc(NCCN(C)C)nc(Oc2c(F)c(F)c(F)c(F)c2F)n1 |
CHEMBL4284860 | Cl.O=C(CCN1CCC(Cc2ccccc2)CC1)c1ccccc1 |
CHEMBL4284861 | CC(=O)NCCSC(=S)NCC/C=C/[S+](C)[O-] |
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