chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4291325 | CCCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(=O)CCCCC |
CHEMBL4291326 | O=C(/C=C/c1cccc(OCc2ccccc2)c1)c1ccc(O)cc1 |
CHEMBL4291327 | O=C(OC1CCCc2nc(Nc3ccc(F)cc3)sc21)n1ccnc1 |
CHEMBL4291328 | Cc1cc(OCc2nnc(SCc3ccc(F)c(F)c3)o2)cc2oc(=O)cc(C)c12 |
CHEMBL4291407 | COc1ccc(C(=O)N2CC(=O)Nc3cc(C(=O)Nc4ccccc4)ccc32)cc1OC |
CHEMBL4291408 | CC(Cn1ncc2c(Nc3cc(O)ccc3Cl)nc(NCCN)nc21)c1ccccc1 |
CHEMBL4291409 | CCC[C@H](Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1)C(F)(F)F |
CHEMBL4291410 | C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(CCCCC)nn1)=C\CC[C@@]1(C)O[C@H]21 |
CHEMBL4291411 | CSC[C@H](NC(=O)c1ccc(F)cc1)C(=O)O |
CHEMBL4291494 | CCCC(C)Oc1c(-c2ccc(OC)c(OC)c2)oc2cc(OC)ccc2c1=O |
CHEMBL4291495 | Cn1cc(C(=O)Nc2ccccc2)c2cccnc21 |
CHEMBL4291496 | Cc1ccc([C@]2(O)CCCN(S(=O)(=O)c3ccc4c(c3)OCO4)C2)cc1 |
CHEMBL4291497 | COC(=O)c1cc(CN2CCOCC2)c2ccc(Cl)ccc1-2 |
CHEMBL4291569 | CC(O)(CN1CCCCS1(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21 |
CHEMBL4291570 | CCCCCCCCc1cn(Cc2ccccc2)n[n+]1Cc1ccccc1.[Br-] |
CHEMBL4291571 | Clc1ccc(-c2nc3ccc(-c4cncnc4)cn3c2CN2CCOCC2)cc1 |
CHEMBL4291572 | CNc1ncc2c(n1)Nc1n[nH]c(C)c1N=C2c1ccc(C)cc1 |
CHEMBL4291654 | CC(=O)c1sc(N/N=C2/C=C(Nc3cccc(F)c3)C(Nc3cccc(F)c3)=NC2=O)nc1C |
CHEMBL4291655 | CCn1c(C(=O)NCCC(=O)O)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1 |
CHEMBL4291656 | CC(Nc1nc(Nc2cc(F)cc(C#N)c2)nc(-n2ccc(C(F)(F)F)n2)n1)C(F)(F)F |
CHEMBL4291657 | C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](N)CCCCNC(=O)C(N)CCCCN=C(N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O |
CHEMBL4291658 | C=C1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)NCCNC(=O)C4(C(=O)OC)CC4)CC[C@]23C)C(C)(C)C1=O |
CHEMBL4291659 | COc1cccc(-c2nc3ccc(C4CC4)cn3c2CN2CCN(C(=O)C3CCC3)CC2)c1 |
CHEMBL4291743 | CC1CCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O |
CHEMBL4291744 | COc1cc2cc(N3CCCCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC |
CHEMBL4291745 | COc1cccc(COc2c(-c3ccc(OCCOCCn4cc(COCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)oc3ccccc3c2=O)c1 |
CHEMBL4291746 | CC(=O)Nc1ccc2cc[nH]c2c1 |
CHEMBL4291747 | CCOC(=O)C1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(Cc3ccc(F)cc3)c21 |
CHEMBL4291748 | COc1cc2nc(N3CCC(OC)CC3)nc(NC3CCN(CC4CCCCC4)CC3)c2cc1OC |
CHEMBL4291828 | N#Cc1ccc(N2CCN(CCC(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)c(F)c1 |
CHEMBL4291829 | CC(C)S(=O)(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1 |
CHEMBL4291830 | COc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 |
CHEMBL4291831 | C#CCNc1ccccc1 |
CHEMBL4291832 | O=C1[C@H]2C(c3ccc(Cl)cc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1ccccc1 |
CHEMBL4291910 | CCCCNc1nc(N)nc2c1CN(Cc1ccc(OC(F)(F)F)cc1)CC2 |
CHEMBL4291911 | CCCCCC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2I)cc1 |
CHEMBL4291912 | Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC[C@H](NC(=O)C4CCC4)C3)ncnn12 |
CHEMBL4291913 | O=c1cc(Nc2cccc(-c3ccc(Cl)cc3)c2)[nH]c(=O)n1O |
CHEMBL4291914 | O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)NC3CCC3)ccc21 |
CHEMBL4291915 | CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)N4CCN(C)CC4)CC[C@]23C)C1(C)C |
CHEMBL4292004 | COc1ccc(CN(C)C(=O)c2cc(Cl)c(O)cc2O)cc1 |
CHEMBL4292005 | CCOC(=O)C1CCN(C(=O)c2cc3ccc(Cl)cc3n2C)CC1 |
CHEMBL4292006 | C=C(C)CN1C(=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 |
CHEMBL4292007 | CCc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)/C=C/c2cccc(Br)c2)s1 |
CHEMBL4292008 | CC1=C(I)C(/C=C/c2ccccc2OCc2ccccn2)=[N+]2C1=C(c1ccc([N+](=O)[O-])cc1)c1c(C)c(I)c(/C=C/c3ccccc3OCc3ccccn3)n1[B-]2(F)F |
CHEMBL4292009 | Nc1n[nH]c2nc(-c3ccc4c(c3)CCCC4)cc(-c3cc([N+](=O)[O-])ccc3Cl)c12 |
CHEMBL4292084 | N#C/C(=C\c1cccc2cnccc12)c1c[nH]c2ccc(OCCCN3CCCC3)cc12 |
CHEMBL4292085 | COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(C(=O)c3ccco3)CC2)c1 |
CHEMBL4292086 | COc1ccc(-n2cc(COc3ccc(/C=C/C(C)=O)cc3OC)nn2)cc1 |
CHEMBL4292087 | CC[N+](C)(CCCNP(=O)(OCc1cnc([N+](=O)[O-])n1C)N(CCCl)CCCl)Cc1ccccc1.[I-] |
CHEMBL4292088 | Cc1[nH]nc(N)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
CHEMBL4292089 | O=C(Nc1cccc(F)c1)Nc1ncccc1OCc1ccccc1Cl |
CHEMBL4292165 | O=c1cc(-c2ccccc2)oc2cc(OCCn3cc(-c4cccc(-c5cn(CCOc6ccc7occ(-c8ccccc8)c(=O)c7c6)nn5)c4)nn3)ccc12 |
CHEMBL4292166 | Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)C2c1cccc(O)c1 |
CHEMBL4292167 | COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(F)c(Cl)c4)ccc32)cc1 |
CHEMBL4292168 | NC1=NC2(CCCCC2)NC(Nc2cc(F)cc(Br)c2)=N1 |
CHEMBL4292169 | FC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(-n3ccc(C(F)(F)F)n3)n2)C1 |
CHEMBL4292255 | CCOc1cc(CN2CCC3(CC2)CC(Cc2ccc(F)cc2)C(=O)O3)cc(OCC)c1-c1ccc(F)cc1 |
CHEMBL4292256 | CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc(O)nc1 |
CHEMBL4292257 | C[C@@H]1[C@H](NCc2ccc(Cl)cc2)[C@H]1c1ccccc1 |
CHEMBL4292258 | CCCCCCCCCCCO[C@@H]1[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)O[C@H](CN)[C@H]1O |
CHEMBL4292259 | COC(=O)CCNc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1 |
CHEMBL4292260 | COc1ccc(F)c(-c2csc(NC(=O)c3oc(C)nc3C)n2)c1 |
CHEMBL4292348 | COc1ccc2nc(C)c(C3=NNC(c4cc(OC)c(OC)c(OC)c4)C3)nc2c1 |
CHEMBL4292349 | CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc(C(C)(C)C)c1O |
CHEMBL4292350 | COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(cc1N(C)C)NC(=O)C(C)(C)O2 |
CHEMBL4292351 | C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCOCC4)cc3OC)ncc2Cl)c1 |
CHEMBL4292352 | COC(=O)c1c(C)nc(C)c2c1C(=O)C(Cl)=C(N)C2=O |
CHEMBL4292440 | Fc1cccc(COc2ccc(Nc3ncnc4sc(C#CCN5CCCC5)cc34)cc2Cl)c1 |
CHEMBL4292441 | Cc1cc(C(=O)O)sc1Cl |
CHEMBL4292442 | Cn1cc(-c2csc(-c3cncc(NC(=O)C4CC4)c3)c2)cn1 |
CHEMBL4292443 | COc1ccccc1C(=O)Nc1cccc(Cl)c1 |
CHEMBL4292444 | CCC(C)Oc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1 |
CHEMBL4292520 | CC[C@@H](Nc1nc(N[C@H](CC)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F |
CHEMBL4292521 | CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCCCC[N+](C)(C)CC#CCOC1=NOCC1.[Br-].[Br-] |
CHEMBL4292522 | Cc1ncc(Cc2csc(CNCC34CC5CC(CC(C5)C3)C4)c2C)c(N)n1 |
CHEMBL4292523 | COc1ccc(Cl)cc1OC1CN(S(=O)(=O)c2ccc3c(cnn3C)c2)C1 |
CHEMBL4292524 | CCc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)c(F)c1 |
CHEMBL4292600 | COc1cccc(Cn2nnc3c(C(N)=O)ncn3c2=O)c1 |
CHEMBL4292601 | CN(CC(=O)N1CCN(c2c3c(nc4cc(Cl)ccc24)CCCC3)CC1)Cc1cn(-c2ccnc3cc(Cl)ccc23)nn1 |
CHEMBL4292602 | C=CC(=O)Nc1ccc(C(=O)/C=C/c2cc(OC)ccc2F)cc1 |
CHEMBL4292603 | CC(c1ccc(C(F)(F)F)cc1)N1CCC2(CC1)OCCc1sccc12 |
CHEMBL4292604 | CC(=O)c1ccc(Nc2nc3c(s2)C(O)CCC3)cc1 |
CHEMBL4292605 | O=C(/C=C/c1ccc(OCCCCc2cn(CCOCCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)nn2)cc1)c1ccccc1O |
CHEMBL4292606 | O=C1NC(=O)C(c2ccc(O)cc2)=C1c1ccccc1 |
CHEMBL4292692 | CCOc1cccc(Nc2cc(NC(=O)c3ccc(F)cc3)ncn2)c1 |
CHEMBL4292693 | Nc1ccc(CN2N=C(c3ccc(F)cc3)C3C=CC=CC3C2=O)cc1 |
CHEMBL4292694 | CCC(C)C(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(C(=O)C(C)C)c2O)C1=O |
CHEMBL4292695 | Cc1ccc(C2=C(c3ccccc3Cl)C(=O)OC2)cc1 |
CHEMBL4292696 | Nc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(=O)c2ccccc2Cl)s1 |
CHEMBL4292771 | C[C@H](C(=O)N1CCc2cc(-c3nn(C)c4ncnc(N)c34)ccc21)c1ccccc1 |
CHEMBL4292772 | CCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(C(C)CC)cc1 |
CHEMBL4292773 | CCN(CC)CCNC(=O)c1cc(C(CC)(CC)c2ccc(OCSc3ccccc3)c(C)c2)cn1CC |
CHEMBL4292774 | O=C(N/N=C/c1ccc(O)c(Br)c1)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1 |
CHEMBL4292775 | Cc1cc(C)c2sc(NC(=O)C3CC(C)CC(C)(C)C3)nc2c1 |
CHEMBL4292851 | Fc1ccc(C(Cn2c[n+](Cc3ccccc3F)cn2)OCc2ccccc2F)c(F)c1.[Cl-] |
CHEMBL4292852 | NS(=O)(=O)c1cc(NC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c([N+](=O)[O-])c1 |
CHEMBL4292853 | O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1ccc(F)nc1)C(=O)O)C(=O)O |
CHEMBL4292931 | CCCCn1cc(CN(C)C)c2ccccc21 |
CHEMBL4292932 | CC(C)=CCC/C(C)=C/C[C@]1(O)C(=O)c2cc(O)cc(O)c2C(=O)[C@@]1(Cl)CC=C(C)C |
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