chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4288439 | CC1(C)CC(Oc2ccc(-c3ccc(-n4cccn4)cc3O)nn2)CC(C)(C)N1 |
CHEMBL4288440 | OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4ccco4)ncnc32)[C@@H](O)[C@@H]1O |
CHEMBL4288441 | C[C@H](NC(=O)N(C)C1CCN(C2CCc3ccccc32)CC1)c1ccc(C#CC2CC2)c(Cl)c1Cl |
CHEMBL4288442 | COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(C)cc4)ccc32)cc1 |
CHEMBL4288443 | CCC12CC3CC(N)(C1)CC(CC(C)CO[N+](=O)[O-])(C3)C2 |
CHEMBL4288527 | CCc1c(-c2ccccc2)c2cnn(OCCCN(C)C)c2c2ccccc12 |
CHEMBL4288528 | CSCC[C@@H](C(=O)O)n1cc2c3c(c(-c4ccccc4)ccc3c1=O)C(=O)C(O)=C2 |
CHEMBL4288529 | C[C@]12C[C@@]34C=C(c5ccc6ccccc6c5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@H]1C4)O2 |
CHEMBL4288530 | C=CCc1ccc(OC(C)=O)c(-c2cc(CC=C)ccc2OC(C)=O)c1 |
CHEMBL4288531 | O=c1[nH]c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2o1 |
CHEMBL4288532 | COCOc1cc(OCc2ccccc2)c2c(=O)cc(-c3ccc(OCCCc4cn(CCOCCOCCOc5ccc(-c6cc(=O)c7cc(C)ccc7o6)cc5)nn4)cc3)oc2c1 |
CHEMBL4288619 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)CN(C)C)[C@H]1NC(C)=O |
CHEMBL4288620 | COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3OC)cc1)CC2 |
CHEMBL4288621 | C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(-c4ccc(OC)cc4)ncnc32)[C@@H]1O |
CHEMBL4288622 | C[C@@]12CC[C@H]3[C@@H]4CCC[C@@](C)(C(=O)NNC(=O)CCCCC(=O)NNC(=O)[C@]5(C)CCC[C@]6(C)[C@@H]5CC[C@@]57CC(=O)[C@@](C)(CC[C@@H]65)C7)[C@H]4CC[C@]3(CC1=O)C2 |
CHEMBL4288623 | CC1(C)O[C@H]2O[C@H](CNC3=C(Cl)C(=O)c4ccccc4C3=O)[C@H](O)[C@H]2O1 |
CHEMBL4288703 | CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(C#N)cc1 |
CHEMBL4288704 | CC(C)[C@@H]1NC(=O)C2=CC3=C4CCCC4=C4C=C(S[C@]4(C)[C@@]3(C)S2)C(=O)[C@H]2CCCN2C(=O)[C@H]([C@H](O)C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC1=O |
CHEMBL4288705 | COc1ccc(CCNC(=O)C(=O)Nc2cncc(Cl)c2)cc1 |
CHEMBL4288706 | CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O |
CHEMBL4288707 | C[C@H](NC(=O)c1cc(F)c(F)cc1Oc1ccccc1)c1cccc(S(C)(=O)=O)c1 |
CHEMBL4288708 | CCNC(=O)Nc1ccc(Oc2ccnc(NC(=O)c3ccc(N4C[C@H](C)N[C@H](C)C4)cc3)c2)c(OC)c1 |
CHEMBL4288792 | CC(C)c1ccccc1OS(=O)(=O)c1ccc(NC(=O)CCCl)cc1 |
CHEMBL4288793 | COc1ccc([C@H]2[C@H](NC(=O)c3cc(OC)c(OC)c(OC)c3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O |
CHEMBL4288794 | Nc1ccc(-c2nnc(SC3=CS(=O)(=O)c4ccccc43)o2)cc1 |
CHEMBL4288795 | COC(=O)c1ccc(-n2cnc3ccc(-c4ccncc4)cc32)cc1 |
CHEMBL4288796 | COc1nc(OCCn2c([N+](=O)[O-])cnc2C)nc(OC(=O)C(N)c2c[nH]c3ccccc23)n1 |
CHEMBL4283392 | Cc1cc2nccc(-c3ccccc3Cl)c2c(C)c1-c1ccncc1 |
CHEMBL4283393 | Cc1nc2ccccc2c(=O)n1-c1cccc(OCc2cn(-c3ccc(Cl)cc3)nn2)c1 |
CHEMBL4283394 | C=CCNC(=O)CSc1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C |
CHEMBL4283395 | NC(=O)c1ccc(OC(=O)c2ccccc2)cc1 |
CHEMBL4283475 | N=C(N)NCCNC(=O)c1cc2c(NCCCCCN)c3c(c(NCCCCCN)c2o1)C(=O)c1ccccc1C3=O |
CHEMBL4283476 | C#CCOC(=O)[C@H](CC)[C@H]1CC[C@H](C)[C@H]([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@]3(C=C[C@@H](OC(=O)NCC)[C@]4(CC[C@@](C)([C@H]5CC[C@](O)(CC)[C@H](C)O5)O4)O3)[C@H](C)C[C@@H]2C)O1 |
CHEMBL4283477 | COc1ccc(C(=O)N2CCN(/N=C/c3ccc(-c4ccc(N5C[C@H](CNC(C)=O)OC5=O)cc4F)cc3)CC2)cc1 |
CHEMBL4283478 | COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCN(C)CC3)nc2cc1OCCC(C)C |
CHEMBL4283479 | N#Cc1ccc2[nH]cc(CCN3CCN(c4ccccc4-c4ccccc4)CC3)c2c1 |
CHEMBL4283480 | CC(C)c1cn2c(CN3CCOCC3)c(-c3ccc(Cl)cc3)nc2cn1 |
CHEMBL4283481 | Cc1ccc(C(=O)Nc2ccc3[nH]c(CN4CCCCC4)nc3c2)cc1I |
CHEMBL4283564 | OCCNc1nc(Nc2cc(O)ccc2Cl)c2cnn(CC(Cl)c3ccccc3)c2n1 |
CHEMBL4283565 | COc1cc(/C=C/c2cc(/C=C/c3ccc(OCC(=O)Nc4ccccc4)c(OC)c3)[nH]n2)ccc1OCC(=O)Nc1ccccc1 |
CHEMBL4283566 | CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N1C(C(=O)OCc2ccccc2)C1C(=O)OCC1CCCCC1 |
CHEMBL4283567 | O=C(O)/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2 |
CHEMBL4283568 | CSC[C@H](NC(=O)c1ccccc1)C(=O)O |
CHEMBL4283569 | Cc1cc(C(=O)Nc2nc(CN3CCOCC3)cs2)c(C)s1 |
CHEMBL4283655 | CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3cc(Cl)ccc3O2)cc1 |
CHEMBL4283656 | CN1CCN(CC#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)CC1 |
CHEMBL4283657 | CN(CC(=O)N(C)C)Cc1c(-c2ccc(Cl)cc2)nc2ccc(-c3ccccc3)cn12 |
CHEMBL4283658 | CCC/N=C1\S/C(=C\c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1O |
CHEMBL4283659 | CCCCCCCCC(O)CCC(=O)[O-].[Na+] |
CHEMBL4283660 | O=c1cc(-c2ccc(OCCOCCOCCn3cc(CN(Cc4cn(CCOCCOCCOc5ccc(-c6cc(=O)c7ccccc7o6)cc5)nn4)Cc4cn(CCOCCOCCOc5ccc(-c6cc(=O)c7ccccc7o6)cc5)nn4)nn3)cc2)oc2ccccc12 |
CHEMBL4283661 | O=C(/C=C/c1ccc(C(=O)Nc2nnc(-c3ccc(O)c(O)c3)s2)cc1)c1ccc([N+](=O)[O-])cc1 |
CHEMBL4283743 | Cc1cc(=O)c(O)c(C(O)c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)o1 |
CHEMBL4283744 | Cc1ccc(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 |
CHEMBL4283745 | CCCCCCCCCc1ccc(OP(=O)(O)OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]2OC(=O)c2ccccc2)cc1 |
CHEMBL4283746 | COc1cc([C@@H]2c3cc4c(cc3[C@@H](c3nc5cnc(F)cc5[nH]3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O |
CHEMBL4283747 | Cc1ccc(C(=O)n2cc(C#N)c3cccnc32)cc1 |
CHEMBL4283748 | Cn1cc(-c2cnc(OCC3CC3)c(Cl)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21 |
CHEMBL4283831 | c1cc2c(s1)CCOC21CCNCC1 |
CHEMBL4283832 | Cc1nn(C(=O)C2CCC2)c(N)c1-c1ccc(Cl)c(Cl)c1 |
CHEMBL4283833 | COC(=O)c1ccc2c(C(=O)c3ccccc3)cc(C(=O)c3ccccc3)c-2cc1 |
CHEMBL4283834 | O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ncccc1OCc1ccccc1Cl |
CHEMBL4283835 | CCCCC(O)(Cn1cncn1)c1ccc(F)cc1F |
CHEMBL4283921 | CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(OCCCCCCC(=O)NO)cc3)n2)cc1.Cl |
CHEMBL4283922 | O=C(O)c1ccc(-c2nc3c([nH]2)C(=O)c2ccccc2C3=O)cc1 |
CHEMBL4283923 | O=S(=O)(c1ccc2c(c1)OCO2)N1CCC[C@H]1Cc1cccnc1 |
CHEMBL4283924 | COc1ccccc1CN1CCC(Nc2ccc(CO)c([N+](=O)[O-])c2)C1 |
CHEMBL4283999 | O=C(N/N=C/CCC/C=N/NC(=O)c1cccs1)c1ccncc1 |
CHEMBL4284000 | CC[C@H](CO)Nc1nc(Oc2c(F)c(F)c(F)c(F)c2F)nc(N(C)Cc2cccc(F)c2)n1 |
CHEMBL4284001 | CC(F)(F)c1cc(Nc2nc(N[C@H]3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1 |
CHEMBL4284084 | O=c1[nH]c2ccc(S(=O)(=O)Nc3cc(-c4ccccc4)no3)cc2[nH]1 |
CHEMBL4284085 | COCOc1cc(OCc2ccccc2)c2c(=O)cc(-c3ccc(OCCCc4cn(CCOCCOCCOc5ccc(-c6cc(=O)c7ccccc7o6)cc5)nn4)cc3)oc2c1 |
CHEMBL4284086 | CCn1c(C(=O)NCC(F)(F)F)ccc1C(CC)(CC)c1ccc(OCC(O)CO)c(C)c1 |
CHEMBL4284087 | CCS(=O)(=O)Nc1cc(C(C)C)c2sc(NC(=O)NC)c(C(N)=O)c2c1 |
CHEMBL4284088 | CCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(O)c(F)c2)ccc1O |
CHEMBL4284089 | O=C(c1ccc(F)cc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1 |
CHEMBL4284170 | CC(=O)Nc1cc(-c2[nH]c3cccnc3c2-c2cccc(C(F)F)n2)ccn1 |
CHEMBL4284171 | COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)/C=C/c3ccc(F)cc3)[C@@H](O)[C@H](O)[C@H]1OC2=O |
CHEMBL4284172 | CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(c5ccccc5)CC4)c3)cc12 |
CHEMBL4284173 | CC1(C)CCC(C(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)CC1 |
CHEMBL4284174 | O=c1cc(C(F)(F)F)nc2sc(-c3ccccc3)nn12 |
CHEMBL4284175 | O=c1[nH]c2ccc(C3=NN=C(NCc4cccc(C(F)(F)F)c4)SC3)cc2[nH]1 |
CHEMBL4284176 | Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2)cc1 |
CHEMBL4284258 | Cc1onc(-c2ccccc2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3ccccc3)C2)n1 |
CHEMBL4284259 | Cc1csc(NC(=O)c2ccc(CNc3ccccc3C)cc2)n1 |
CHEMBL4284260 | Cc1cnc(CN2C[C@@H](C)[C@](F)(c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)cn1 |
CHEMBL4284261 | CCN(C)Cc1cc(N)ccc1O.Cl.Cl |
CHEMBL4284347 | Cc1cccc(C)c1N1CCN(CCCCOc2ccc3ccccc3c2)CC1 |
CHEMBL4284348 | Oc1ccc2c(c1)CCC(NCCCCc1ccccc1)CC2 |
CHEMBL4284349 | CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](O)[C@@H]2[C@H]2OC(=O)CC[C@@]2(OC(C)=O)[C@@H]1OCC(C)C |
CHEMBL4284350 | O=S(=O)(c1ccc2c(c1)OCO2)N1CC(c2nccc3ccccc23)C1 |
CHEMBL4284351 | CCCOc1ccccc1/C=C/C(=O)c1cc(Br)ccc1O |
CHEMBL4284434 | Cc1cccc(-c2nn3c(c2-c2ccnc(Cl)c2)C(C)C(C)(C)C3)n1 |
CHEMBL4284435 | O=C(CCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2 |
CHEMBL4284436 | OC[C@@H]1[C@H](O)[C@H](O)CN[C@@H]1CCc1ccccc1 |
CHEMBL4284437 | O=C(O)c1ccnc(-c2cn(CCN3CCOCC3)cn2)c1 |
CHEMBL4284438 | CC(=O)Oc1ccccc1C(=O)Oc1ccc(Cl)cc1/C=C/C(=O)c1ccc(Cl)cc1 |
CHEMBL4284517 | COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2c(F)cccc2F)nn1 |
CHEMBL4284518 | C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O |
CHEMBL4284519 | CC[C@@H](CO)NCCCCOc1cc(C)ccc1Cl |
CHEMBL4284520 | O=C(CCCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)NCCOCCOCCNC(=O)COc1ccc2c(c1)c(C(=O)c1cccc3ccccc13)cn2CCN1CCOCC1 |
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