chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL27690 | CC(C)CC(N)C(=O)CC(C)C(=O)O |
CHEMBL27602 | CN(NC(=O)c1ccccc1)C(=O)c1ccccc1 |
CHEMBL27697 | CCN(CC)CCCOc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1 |
CHEMBL27698 | CCCN1C(=O)C2CC(c3ccc(N)cc3)(C2)C1=O |
CHEMBL27699 | O=C1NCN(c2ccccc2)C12CCN(C1CCc3c(Cl)cccc3C1)CC2 |
CHEMBL27700 | c1ccc(CNC2CC2)cc1 |
CHEMBL27701 | Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)Cc4ccc(C(=O)c5ccc(C(F)(F)F)cc5)n4C)c3Cl)c2n1 |
CHEMBL27702 | COc1ccc(C(=O)c2ccc(CC(=O)N(C)c3ccc(Cl)c(COc4cccc5ccc(C)nc45)c3Cl)n2C)cc1 |
CHEMBL25767 | CCCCc1nc2ccc(NS(=O)(=O)C(F)(F)F)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL26865 | Oc1ccc(C2=C(c3ccc(O)cc3)c3ccc(O)cc3C2)cc1 |
CHEMBL26866 | COc1ccc(CNC(=O)[C@@H](NC(=O)[C@H](NCc2ccc(N(C)C)cc2)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)Cc2cccc3ccccc23)C(C)(C)C)C(C)C)c(O)c1 |
CHEMBL26867 | COc1ccc2c(c1)OCC(c1ccc(F)cc1)=C2c1ccc(OCCN2CCCCC2)cc1 |
CHEMBL26871 | CCCc1ccc(O)c(C(=O)c2ccc(Cl)cc2)c1 |
CHEMBL26872 | O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CSC3 |
CHEMBL26874 | CCc1ccc(OC(C)=O)c(C(=O)c2ccc(Cl)cc2)c1 |
CHEMBL26875 | O=c1c(-c2ccccc2)c(O)c2sccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL26976 | Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CCc4ccc(C(=O)c5cccs5)n4C)c3Cl)c2n1 |
CHEMBL26977 | C=C(c1ccccc1OC(C)c1ccc(OC)cc1)n1ccnc1 |
CHEMBL26978 | CCNc1cccc2c(S(=O)(=O)Nc3onc(C)c3C)cccc12 |
CHEMBL27073 | Cc1noc(NS(=O)(=O)c2cccc3cc(N(C)C)ccc23)c1C |
CHEMBL27074 | COCC(O)Cn1c(C(N)=O)nc2ccccc21 |
CHEMBL27080 | C/C=C(/c1cc(Cl)ccc1OCCC)n1ccnc1 |
CHEMBL27081 | CCCn1c(=O)c2nc(-c3ccc(OCC(=O)ON4C(=O)CCC4=O)cc3)[nH]c2n(CCC)c1=O |
CHEMBL27082 | CC=C(c1cc(Cl)ccc1OCc1ccccc1)n1ccnc1 |
CHEMBL27083 | O=C(Nc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)c1ccc(C(F)(F)F)cc1 |
CHEMBL27172 | N#Cc1c2n(c3c(N4CCN(CCc5cccc([N+](=O)[O-])c5)CC4)ncnc13)CCCC2 |
CHEMBL4435601 | O=C(Cc1ccccc1)Nc1nnc(CCCCn2ccc(NC(=O)Cc3ccccc3)c(F)c2=O)s1 |
CHEMBL4435602 | COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1 |
CHEMBL4435603 | CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3[C@H](c3ccccc3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-2)[nH]1)c1ccccc1 |
CHEMBL4435604 | COC(=O)C1=C(C(C)C)NC(=S)N[C@H]1/C=C/c1ccc(Cl)cc1 |
CHEMBL4435605 | Cc1cc(N(CCCl)CCCl)ccc1B1OC(C)(C)C(C)(C)O1 |
CHEMBL4435606 | Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2C(F)(F)F)nc2sccc12 |
CHEMBL4435607 | C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(OC(F)F)cc1N1CCN(C)CC1 |
CHEMBL4435608 | CN(Cc1cc2c(=O)[nH]c(N)nc2[nH]1)C(=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 |
CHEMBL4435609 | Cn1cc(CN2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)c2cc(C(=O)Nc3ccc(F)cc3)ccc21 |
CHEMBL4435610 | O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ccc(OC(F)(F)F)cn4)CC3)n[nH]c2N1 |
CHEMBL4435611 | COc1cc2ccccc2c(N2CCN(CCCNc3cc(=O)oc4ccccc34)CC2)n1 |
CHEMBL4435612 | O=C(c1ccnc2ccc(OC3CCC3)cc12)[C@@H]1C[C@@H]2CCN1C/C2=C\CO |
CHEMBL4435613 | Cc1nc(CCN2CCCN(Cc3ccccc3F)CC2)cc(-c2cccs2)n1 |
CHEMBL4435614 | Fc1ccccc1Nc1nc(Nc2ccccc2F)nc(-c2cn(-c3cccc(-c4nc(-c5ccccc5)c(-c5ccccc5)o4)c3)nn2)n1 |
CHEMBL4435615 | CCO[C@@H]1O[C@@](C)([C@H]2CC(C)=C(C)C(=O)O2)[C@H]2CC[C@H]3[C@H]4[C@H](CC[C@@]321)[C@@]1(C)C(=O)C=C[C@H](O)C1=C[C@@H]4O |
CHEMBL4435616 | O=C(/C=C/C=C/c1ccc2c(c1)OCO2)NCCc1ccccc1 |
CHEMBL27088 | CCC=C(c1cc(Cl)ccc1OCc1ccc(Cl)cc1)n1ccnc1 |
CHEMBL27177 | CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(CF)C3)nc21.CS(=O)(=O)O |
CHEMBL27178 | Cc1noc(NS(=O)(=O)c2cccc3c(N4CCCCC4)cccc23)c1C |
CHEMBL27179 | CCCCc1ccc(Oc2ccc(C)cc2Cl)c(CC(=O)O)c1 |
CHEMBL27183 | COc1c(CCN)ccc(SC)c1OC |
CHEMBL27184 | Cc1ccc(Oc2cc(O)c(C)cc2CC(=O)O)c(Cl)c1 |
CHEMBL27185 | Cc1ccc(Oc2cc(C)c(C)cc2CC(=O)O)c(Cl)c1 |
CHEMBL27187 | CC(=O)Nc1ccc2c(S(=O)(=O)Nc3onc(C)c3C)cccc2c1 |
CHEMBL27188 | Cc1ccc(Oc2ccccc2C(F)(F)F)c(CC(=O)O)c1 |
CHEMBL27189 | Cc1cccc(NC(=O)Nc2ccc3cnncc3c2)c1 |
CHEMBL27191 | COc1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1[N+](=O)[O-] |
CHEMBL27192 | CCCN1CCN(c2cccc(Cl)c2)CC1 |
CHEMBL27193 | C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1 |
CHEMBL27291 | CCN1c2ccccc2N(C(=O)CN(C)C)c2ccccc2S1(=O)=O |
CHEMBL27377 | COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(O)cc2)CC1 |
CHEMBL27378 | CCCCCN1CCN(c2cccc(Cl)c2)CC1 |
CHEMBL27379 | Fc1cc(Cl)cc(-c2ccc3c(c2)C2(CCCCC2)C(S)=N3)c1 |
CHEMBL27380 | C/C(=N\OCc1ccncc1)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1 |
CHEMBL27469 | CCOP(=O)(O)CCCNC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1 |
CHEMBL728 | CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 |
CHEMBL27471 | Cc1cn2c(O)c3ncn(COCCO)c3nc2n1 |
CHEMBL27473 | Cc1cn([C@H]2C[C@H](O)[C@@H](CO)C2)c(=O)[nH]c1=O |
CHEMBL27474 | CC(C)NCC(O)COc1cccc2[nH]c(OC(=O)OC(C)C)cc12 |
CHEMBL27560 | N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O |
CHEMBL27477 | C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)O |
CHEMBL27478 | CCCCCCCCCCOc1ccc(OCCCSCCC(=O)O)cc1 |
CHEMBL27479 | CCCCCCCCCCOc1ccc(OCC(=O)CSCCCC(=O)O)cc1 |
CHEMBL27566 | CSc1sc(C(=N)N)cc1-c1nc(-c2ccccc2)c(-c2ccccc2)s1 |
CHEMBL27567 | CC(C)C(NCc1cccc(CP(=O)(O)O)c1)C(=O)O |
CHEMBL27482 | CCC(C)c1ccc(Oc2ccc(C)cc2CC(=O)O)c(Cl)c1 |
CHEMBL27483 | Cc1ncc2n1CCC=C2c1ccccc1 |
CHEMBL4436107 | CCO/N=C1\C(=O)N(CCN2CCC[C@H]3CN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4OC)C[C@H]32)c2ccc(F)cc21 |
CHEMBL4436108 | CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)NCc3cccnc3)CCCC(C)(C)[C@@H]1CC2 |
CHEMBL4436109 | C[C@H](NC(=O)CCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)c5ccccc5C(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O |
CHEMBL27484 | C=C(c1ccccc1OCCCC)n1ccnc1 |
CHEMBL27485 | Cc1c(/C=C/O)nc(O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12 |
CHEMBL27574 | CCCN1CCc2cccc3c2[C@@H]1Cc1ccccc1-3 |
CHEMBL27492 | Oc1ccc(-c2cccn3ccnc23)cc1 |
CHEMBL27579 | CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCNC3CCCCC32)cc1 |
CHEMBL27580 | CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Cl-] |
CHEMBL27581 | COc1ccc2c(c1)c1c3c[n+](CCN4CCCCC4)ccc3ccc1n2C.[Cl-] |
CHEMBL27582 | CCCCCCCCCCC[C@@H]1C(=O)O[C@@H]2[C@@H](CO)OC(=O)[C@H]12 |
CHEMBL27584 | Cc1cn(C2C=CC(P(=O)(O)O)OC2C)c(=O)[nH]c1=O |
CHEMBL27585 | O=c1cnn(-c2ccc(Sc3ccc(Cl)cc3)c(Cl)c2)c(=O)[nH]1 |
CHEMBL27589 | CCCCc1nc(Cl)c(CO)n1Cc1ccc(Oc2ccccc2C(=O)O)cc1 |
CHEMBL27683 | CN(CCCN(C)CCN1C(=O)c2cccc3c2c(cc2ccoc23)C1=O)CCN1C(=O)c2cccc3c2c(cc2ccoc23)C1=O |
CHEMBL27684 | O=C1c2cccc3c2c(cc2ccoc23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3c2c(cc2ccoc23)C1=O |
CHEMBL27691 | N#C/C(=N\O)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1 |
CHEMBL27692 | O=C(OCc1ccccc1)n1c(=O)[nH]cc(F)c1=O |
CHEMBL27693 | CC(C)CC(N)C(O)C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C)C(C)C |
CHEMBL27694 | CN1CCN(c2cccc3c2OCCO3)CC1 |
CHEMBL27695 | O=C(NCC(F)(F)F)C1(CCCCP(=O)(OCc2ccncc2)OCc2ccncc2)c2ccccc2-c2ccccc21 |
CHEMBL27696 | CNC(=O)OCc1c(COC(=O)NC)c(-c2ccccc2)n2c1CCC2 |
CHEMBL27703 | CCc1ccc(O)c(Cc2ccc(Cl)cc2)c1 |
CHEMBL27788 | CC1O[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](O)[C@@H]1NC(=O)C(F)(F)F |
CHEMBL27789 | CC(C)NC(C)C(O)COc1ccccc1/C=C/C#N.O=C(O)C(=O)O |
CHEMBL27790 | C[C@H](C(N)=O)N1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(OCc2cccc(F)c2)cc13 |
CHEMBL27791 | CCCCC1(CCCC)OOCCCOO1 |
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