chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL563 | CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1 |
CHEMBL15477 | C=CC1CN2CCC1CC2C(=O)c1ccnc2ccc(OC)cc12 |
CHEMBL15553 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)c(Cl)c21 |
CHEMBL15554 | Cc1cccc(C)c1NC(=O)CNC(=O)C1CC(C)(C)NC1(C)C |
CHEMBL15246 | CCc1cccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)c1 |
CHEMBL15247 | CCNCC1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 |
CHEMBL15248 | Cc1c(C(=O)N(C)Cc2ccccc2)nc2ccccc2c1-c1ccccc1 |
CHEMBL15249 | CCCCCN(CCCCC)[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O |
CHEMBL14985 | O=C(O)C(=O)O.Oc1ccc(CC2CNC=N2)cc1O |
CHEMBL15434 | C=C(c1cc(Cl)cc(C)c1OCC(O)CNC(C)C)n1ccnc1 |
CHEMBL15511 | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 |
CHEMBL15512 | CCCCCCCCCCCC(=O)NC(CCCCCC)COP(=O)(O)OCCCC |
CHEMBL555 | N[C@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O |
CHEMBL15455 | CCCc1ccc(OCC(=O)NCCCNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1 |
CHEMBL15456 | Cn1c(=O)sc2cc(CCCCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)ccc21 |
CHEMBL15457 | C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N/OC4CCCC4)c4csc(N)n4)[C@H]3CO2)cc1.O=S(=O)([O-])O |
CHEMBL15458 | CCOc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)O)c1ccccc1 |
CHEMBL15531 | CCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1 |
CHEMBL15555 | CCC/N=C(\NC#N)NCCSCn1nc(-c2ccccc2)ccc1=O |
CHEMBL15556 | CCn1cc(C(=O)O)c(=O)c2c(O)c(F)c(N3CCNCC3)c(F)c21 |
CHEMBL15557 | N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)O |
CHEMBL15558 | CC1(C)C=C(C(=O)NCCNC(=O)COc2ccc(Cl)cc2Cl)C(C)(C)N1 |
CHEMBL15645 | CCN(Cc1ccccc1)Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)NCc1ccccc1 |
CHEMBL14986 | Cl.Oc1ccc(CC2=NCCN2)cc1O |
CHEMBL14987 | Cc1cc2c(s1)CCC(CN[C@H]1CC[C@@H](Oc3ccccc3)[C@@H]1O)C2=O |
CHEMBL14988 | COc1ccc(N(C(=O)CN2C(=O)C(NC(=O)Nc3ccccc3)[N+]([O-])=C(C)c3ccccc32)C(C)C)cc1 |
CHEMBL15075 | COc1ccc(C/C(=N\O)C(=O)NCCc2c[nH]cn2)cc1Br |
CHEMBL15076 | CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O |
CHEMBL15077 | CC(C)(C)c1cc(C(=O)CCCC2CC2)cc2c1OCCC2 |
CHEMBL15513 | CN(C)C(=O)c1ccccc1CCC(SCCC(=O)[O-])c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1.[Na+] |
CHEMBL15606 | CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2C)cc1 |
CHEMBL15607 | CN(C)CCSC1=Cc2ccccc2Sc2ccc(F)cc21 |
CHEMBL15608 | CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N3CCNC(C)C3)c(F)c21 |
CHEMBL3310099 | O=C(/C=C/c1ccc(O)c(O)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 |
CHEMBL15532 | COc1c(N2CCC(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 |
CHEMBL15533 | CCCC1N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(=O)c2ccccc2N1Cc1ccccc1 |
CHEMBL15534 | CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cc[n+](C)cc3)OC[C@H]12)c1csc(N)n1.O=S(=O)([O-])O |
CHEMBL3310104 | CCN1CCN(C(=O)/C=C/c2ccc(O)c(O)c2)CC1 |
CHEMBL15646 | COc1cccc(N2CCN(CC(=O)[C@@]3(O)CCC4C5CCC6=CC(=O)CC[C@]6(C)C5=CC[C@@]43C)CC2)n1 |
CHEMBL15648 | CCCc1c(OCCCOc2cc(O)c(C(C)=O)cc2CC)cccc1OCC(=O)O |
CHEMBL556 | CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN |
CHEMBL15078 | CCCCC(=O)c1cc2c(c(C(C)(C)C)c1)OCCC2 |
CHEMBL15079 | CC(C)(C)OC(=O)c1ncn2c1CN(C(=O)N1CCCCC1)c1ccccc1-2 |
CHEMBL15080 | C=C1C[C@H]([C@@H](C)O)OC1=O |
CHEMBL15081 | CCC1=C(c2ccc(O)cc2)c2ccc(OCCN(C)C)cc2Oc2ccccc21 |
CHEMBL15157 | CC1(C)C=C(C(=O)NCCCNC(=O)c2cccs2)C(C)(C)N1 |
CHEMBL15158 | C=C(c1ccc(Cl)cc1OCC(O)CNC)n1ccnc1 |
CHEMBL110 | O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1 |
CHEMBL15350 | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)CC1 |
CHEMBL15351 | O=C(CCCCCCCn1ccnc1)c1ccccc1 |
CHEMBL15352 | CC1(C)CC(C(=O)NCCCNCc2ccc(C(F)(F)F)cc2)C(C)(C)N1 |
CHEMBL3310100 | O=C(/C=C/c1ccc(O)c(O)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 |
CHEMBL15622 | CCOc1c(I)cc(C[C@@H](N)C(=O)O)cc1I |
CHEMBL15623 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)NC(C)C3)c(Cl)c21 |
CHEMBL15624 | Cc1sc2c(c1Br)C(c1ccc(Br)cc1)CN(C)C2 |
CHEMBL15625 | CC[N+](=O)[O-] |
CHEMBL15626 | CC1(C)C=C(C(=O)NCCNCc2cccs2)C(C)(C)N1 |
CHEMBL15371 | CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)C)CC(C)N1 |
CHEMBL3310105 | O=C(/C=C/c1ccc(O)c(O)c1)N1CCN(Cc2ccccc2)CC1 |
CHEMBL15920 | O=C(N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)C(CCCc1ccccc1)C(O)CS |
CHEMBL15921 | COc1cccc2c[nH]nc12 |
CHEMBL16005 | CN(C)CC(c1ccccc1Cl)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 |
CHEMBL16007 | O=C(O)C(=O)Nc1nc(-c2ccc(O)cc2)cs1 |
CHEMBL16008 | CCOC(=O)C(=O)Nc1nc(-c2ccc(O)cc2)cs1 |
CHEMBL15940 | C=C(c1ccccc1OCC(O)CNC(C)C)n1cccn1 |
CHEMBL15941 | Cn1c(=O)sc2cc(CCCCN3CCN(Cc4ccccc4)CC3)ccc21 |
CHEMBL15942 | COCc1cc2c(s1)CN(C)CC2c1ccc(Br)cc1 |
CHEMBL15944 | CSc1nsnc1C1=CCCN(C)C1 |
CHEMBL16031 | CCOC(=O)c1nc(NC(C)(C)C)c2ccccc2n1 |
CHEMBL15331 | CCCCC(=O)c1ccc2c(c1)oc(=O)n2CCCN1CCCCC1 |
CHEMBL15332 | CCCCC(=O)c1ccc2c(c1)sc(=O)n2C(C)=O |
CHEMBL15333 | C/N=C(\NC#N)NCCCCn1nc(-c2ccccc2)ccc1=O |
CHEMBL15416 | NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1 |
CHEMBL15417 | CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)CC(C)N1 |
CHEMBL15695 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O |
CHEMBL15696 | C=CCNC(=O)CCCCCCC/C=C\CCCCCCCC |
CHEMBL15698 | c1ncncn1 |
CHEMBL15699 | COc1cc(CNCCCNC(=O)C2=CC(C)(C)NC2(C)C)cc(OC)c1OC |
CHEMBL15700 | O=C1c2ccccc2NS(=O)(=O)N1COCc1ccccc1 |
CHEMBL3310301 | Cc1nc2ccccn2c1C(=O)NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 |
CHEMBL16010 | O=c1n(-c2ccccc2)nc2c(NCC(c3ccccc3)c3ccccc3)nc3ccccc3n12 |
CHEMBL15721 | O=[N+]([O-])c1ccc(/C=N/O)o1 |
CHEMBL15722 | Cc1cccnc1 |
CHEMBL15723 | O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NN1CCOCC1 |
CHEMBL16032 | CCOC(=O)C(=O)Nc1nc(-c2ccc(Sc3ccccc3)cc2)cs1 |
CHEMBL16035 | COc1ccc(NC(=O)NCCc2c[nH]c3ccc(F)cc23)cc1N1CCN(C)CC1 |
CHEMBL16037 | CC(C)(Nc1nc(C(F)(F)F)nc2ccccc12)c1ccccc1 |
CHEMBL15418 | CC1(C)C=C(C(=O)NCCNC(=O)c2ccccc2C(=O)O)C(C)(C)N1 |
CHEMBL15419 | CC(CSC(CCc1ccccc1C(C)C)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+] |
CHEMBL4543481 | Cc1cccc2nc(-c3ccc(Cl)cc3)[nH]c12 |
CHEMBL15496 | COc1ccc(F)cc1-c1cccn(C(CN2CCC(O)C2)c2ccccc2)c1=O |
CHEMBL15497 | CCOc1ccc(-c2n[n+]3c4ccccc4ccc3c3ccc4ccccc4c23)cc1 |
CHEMBL15701 | N[C@@H](Cc1cc(I)c(OCCc2ccc(O)cc2)c(I)c1)C(=O)O |
CHEMBL15793 | CCc1cc2c(s1)CN(CC)CC2c1ccc(C)cc1 |
CHEMBL15794 | CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3cccc(C(N)=O)c3)cc12 |
CHEMBL15795 | C[N+](C)(C)CCCCl.[Br-] |
CHEMBL15796 | CCCCCCCC(C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccccc1)C(O)CS |
CHEMBL15724 | O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nn1cnnc1 |
CHEMBL15725 | Oc1cccc(C2CNCc3sc(Cl)cc32)c1 |
CHEMBL15815 | CCn1cc(C(=O)O)c(=O)c2c(C)c(F)c(N3CCNCC3)cc21 |
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