chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL17281 | Nc1nc2c(cnn2CCOCc2ccccc2)c2nc(-c3ccco3)nn12 |
CHEMBL17285 | CC(C)CCCC(C)CCCC(C)N1CCC(C(C)CO)CC1 |
CHEMBL17286 | CN(C(=O)[C@H](N)c1ccccc1)[C@@H]1CCCC[C@H]1N1CCCC1 |
CHEMBL17046 | O=C(O)CCCCCCCCNC(=O)C/C=C/c1ccccc1 |
CHEMBL17047 | CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)sc2-c2ccc(F)cc2)cc1 |
CHEMBL17137 | N#C/N=C1\N(CCCCCOc2ccc(Cl)cc2)C(=O)C(c2ccccc2)N1c1ccncc1 |
CHEMBL17138 | ClCCN(CCCl)c1ccc(OCCCCCNc2c3ccccc3nc3ccccc23)cc1 |
CHEMBL17247 | Clc1ccc(Nc2nc(Nc3ccccc3)c3ccccc3n2)cc1Cl |
CHEMBL17325 | CN(C)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 |
CHEMBL17326 | Clc1ccc(Nc2nc(Nc3ccccc3)c3ccccc3n2)cc1 |
CHEMBL17327 | CC(=O)c1cccc(NC(=O)C2CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC2)c1 |
CHEMBL17328 | CN(C(=O)[C@@H](N)c1ccccc1)[C@H]1CCCC[C@@H]1N1CCCC1 |
CHEMBL17345 | OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccccc2)CC1 |
CHEMBL17346 | N/C(=N/O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 |
CHEMBL17347 | CCOC(=O)/C=C/c1ccc(O)c(O)c1 |
CHEMBL17348 | CCCCCCCCCCCCN1CCCC(O)C1 |
CHEMBL17349 | CCCOCn1c(N2CCN(C)CC2)nc2ccccc21 |
CHEMBL17433 | CC(C)=CCC/C(C)=C/CCC(C)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1 |
CHEMBL17209 | Oc1ccc(-c2nc3n(c2-c2ccc(O)cc2)CCS3)cc1 |
CHEMBL17210 | NS(=O)(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 |
CHEMBL17288 | N=C(N)c1ccc(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)cc1 |
CHEMBL17289 | N#CN/C(=N\CCCCCCOc1ccc(Cl)cc1)Nc1ccncc1 |
CHEMBL17290 | Cn1cc2c3c1C(=O)C1=C(C3=NCC2)C2(C=C(Br)C(=O)C(Br)=C2)CCN1 |
CHEMBL3309777 | O=C(OCc1ccccc1)c1cn(C2CC2)c2ccc(I)cc2c1=O |
CHEMBL17139 | CCN(C(=O)C1=CCCC1C(=O)NCc1ccc(C(=N)N)cc1)c1cccc(OC)c1 |
CHEMBL16873 | C[n+]1cccc2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)ccc21 |
CHEMBL4543387 | CSCCCN1C[C@@H]2CC[C@H]1CN(Cc1[nH]cnc1C)C2 |
CHEMBL4543388 | CN1CCc2oc(=O)n(C(=O)NCCCCc3ccccc3)c2C1 |
CHEMBL4543389 | CCOc1ccc(-c2nc(C(N)=O)c3nc(S)n(-c4ccccc4)c3n2)cc1 |
CHEMBL4543390 | CN(CCO)C(=O)Nc1sc2c(c1C(N)=O)CCC2 |
CHEMBL4543391 | CC1=C2[C@H]3OC(=O)[C@@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@@H]3CC[C@@]2(C)C=CC1=O |
CHEMBL4543392 | COc1ccc(/C=C/C(=O)NCc2ccc(OCc3nc(C)c(C)nc3C)c(OC)c2)cc1 |
CHEMBL4543393 | CC(C)CCCC(C)CCOc1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)cc1 |
CHEMBL4543394 | Cc1nc2c3cnn(-c4ccccc4)c3nc(C)n2n1 |
CHEMBL16874 | O=C(Nc1ccc(I)cc1)OCCCc1c[nH]cn1 |
CHEMBL17329 | COC(=O)/C=C/c1cc(O)ccc1O |
CHEMBL17414 | CC(=O)Cc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 |
CHEMBL17415 | CCOC(=O)c1ccc(NC(=O)N2N=C(C)N(C(=O)Nc3ccc(C(=O)OCC)cc3)N=C2C)cc1 |
CHEMBL17416 | O=C(CCCO)c1cccnc1 |
CHEMBL17417 | Nc1nc(NCCC2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12 |
CHEMBL17419 | C[C@H]1CS(=O)(=O)C[C@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |
CHEMBL17434 | COc1cc(C(C)=O)ccc1OCCCN1CCC(C(C#N)(c2ccccc2)c2ccccc2)CC1 |
CHEMBL17435 | O=[N+]([O-])c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 |
CHEMBL17436 | COc1cc(C(C)=O)ccc1OCCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1 |
CHEMBL3309723 | CCCc1nc2c(Cl)cccc2c2nc(N)nn12 |
CHEMBL3309770 | O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc([N+](=O)[O-])cc2c1=O |
CHEMBL17372 | CC#CCOC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 |
CHEMBL17373 | C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O |
CHEMBL17453 | COc1ccc(OC)c(N(C)Cc2c[nH]c3nc(N)nc(N)c23)c1 |
CHEMBL17454 | CNC[C@H]1CC[C@H](Nc2nc(Nc3ccc(Cl)cc3)c3ccccc3n2)CC1 |
CHEMBL17455 | CCN(C(=O)C1=CCCC1C(=O)NCc1ccc(C(=N)N)cc1)c1cc(OC)cc(OC)c1 |
CHEMBL16875 | COC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1 |
CHEMBL16876 | CC(NC(=O)OCCCc1c[nH]cn1)c1ccccc1 |
CHEMBL16877 | COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](NC(=O)SC)CC1 |
CHEMBL16959 | O=C(CO)NCCNCC(O)c1ccccc1 |
CHEMBL3309842 | O=[N+]([O-])c1cccc(Nc2nc(NC(=S)N3N=C(c4ccccc4)CC3c3ccc(Cl)cc3)nc(Nc3cccc([N+](=O)[O-])c3)n2)c1 |
CHEMBL17420 | CC(C)C(NC(=O)[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O |
CHEMBL17162 | CN1CCN(NC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 |
CHEMBL17163 | CC(C)(C)OC(=O)N[C@@H](C(=O)C(N)CC1CCCCC1)/C(O)=C(\C#N)c1ccc([N+](=O)[O-])cc1 |
CHEMBL17164 | O=C(O)CCCCCCNC(=O)C/C=C/c1ccccc1 |
CHEMBL17165 | COc1ccc(NC(=O)C2CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC2)cn1 |
CHEMBL17182 | CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCC(=O)NCC3CCCO3)c2)CC1 |
CHEMBL17184 | NS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC3(CC3)C2)cc1 |
CHEMBL17185 | O=S(=O)(/C=C/c1ccccc1)OCCCl |
CHEMBL17186 | O=C(/C=C/c1c(Cl)cccc1Cl)c1ccccc1 |
CHEMBL17187 | COc1cccc(-c2nc3n(c2-c2cccc(OC)c2)CCS3)c1 |
CHEMBL17456 | COc1cc2nc(N3CCC(N4C(=O)CC(C5CCCCC5)CC4=O)CC3)nc(N)c2cc1OC |
CHEMBL17205 | COc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O |
CHEMBL17206 | CCCCCCCN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C |
CHEMBL17207 | O=C(O)CCCCCCNC(=O)c1ccccc1O |
CHEMBL17208 | CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCCCC(=O)Nc3cccc(Sc4ccccc4[N+](=O)[O-])c3)c2)CC1 |
CHEMBL16961 | C=C(C)CNC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 |
CHEMBL16962 | CCCCCCCC/C=C\C/C=C\C=C\Sc1cccc(C(=O)OC)c1 |
CHEMBL16963 | O=C(CN1CCN(C2=Nc3ccc(Br)cc3CC=C2c2ccccc2)CC1)c1ccccc1 |
CHEMBL16964 | O=C(O)CCCCCCCNC(=O)c1ccc(F)cc1 |
CHEMBL17048 | CC(=O)CC(CC(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1 |
CHEMBL17248 | N/C(=N/O)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)CC(c4ccccc4)c4ccccc4)CC(=O)N32)CC1 |
CHEMBL17251 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc(CSC(=N)N)cc4)C3)[C@H](C)[C@H]12 |
CHEMBL3309658 | COc1cc(C2C3=C(COC3=O)Nc3c2c2cccnc2c2ncccc32)cc(OC)c1OC |
CHEMBL17268 | CC(C)N(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C |
CHEMBL17271 | Clc1ccccc1C1=CCc2cc(Br)ccc2N=C1N1CCNCC1.O=C(O)/C=C/C(=O)O |
CHEMBL3309771 | Nc1ccc2c(c1)c(=O)c(C(=O)O)cn2Cc1ccc(F)cc1 |
CHEMBL4543427 | COc1cc(C(C)C)c(C(=O)CSc2ccncc2)cc1C |
CHEMBL4543428 | Fc1cccc(-c2nc3ccnc(Nc4cccc(Oc5ccccc5)c4)c3[nH]2)c1 |
CHEMBL4543429 | CN1CCc2ccc(NC(=O)N3CCCC3)cc2C1=O |
CHEMBL4543430 | Cc1nnc(SCC(=O)N2C[C@@H]3CC[C@H]2CN(c2ncccn2)C3)[nH]1 |
CHEMBL4543431 | Fc1cc2nc(SCc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)[nH]c2cc1Oc1ccc(Cl)cc1 |
CHEMBL3309772 | O=C(O)c1cn(Cc2ccccc2)c2cc(F)ccc2c1=O |
CHEMBL17287 | CN(Cc1c[nH]c2nc(N)nc(N)c12)c1ccc(C(=O)N(C)C(CCC(=O)O)C(=O)O)cc1 |
CHEMBL17368 | O=C(Nc1ccccc1)c1c(O)nc2ccccc2c1O |
CHEMBL17370 | CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 |
CHEMBL17371 | CC(=O)NC1=C(C)C(=O)c2c(nc3n2CCC3)C1=O |
CHEMBL17049 | N=C(N)Nc1ccc(CC2NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c3ccccc3)C2=O)cc1 |
CHEMBL17051 | O=C(COc1ccccc1)NCCNCC(O)c1ccccc1 |
CHEMBL17052 | COc1ccc2c(=O)cc(-c3ccc(C)cc3)oc2c1 |
CHEMBL17053 | O=C(O)CCCCCCCNC(=O)c1cccc(F)c1 |
CHEMBL16792 | COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](NC(C)=O)CC1 |
CHEMBL17252 | N#Cc1ccc(-c2nc(-c3ccnc4ccccc34)c(-c3ccc(F)cc3)[nH]2)cc1 |
CHEMBL17330 | COc1cc(C(C)=O)ccc1OCCCN1CCC(C(=O)c2ccccc2)CC1 |
CHEMBL17331 | O=[N+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 |
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