chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL16490 | COCCNC(=O)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1 |
CHEMBL16154 | CCCCCCCC(C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCN1CCOCC1)C(O)CS |
CHEMBL16241 | CSc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(C(CN(C)C)c3ccccc3)n1-2 |
CHEMBL16242 | O=c1[nH]c2ccccc2n2c(=O)n(-c3ccccc3)nc12 |
CHEMBL16243 | O=C(O)[C@@H]1C[C@H]2C[C@@H](c3ccc(Cc4nnn[nH]4)cc3)CC[C@H]2CN1 |
CHEMBL16244 | CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCOCCC(=O)O)n3Cc2ccc(Cl)cc2)S1 |
CHEMBL4543503 | CNC(=O)CN1CCCC1COc1ccccc1 |
CHEMBL4543504 | COc1ccc2c(n1)CCN(C(C)=O)C2C(=O)Nc1ccc2c(c1)CCN2Cc1ccccc1OC |
CHEMBL4543505 | Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1N1Cc2ccc(F)cc2C1=O |
CHEMBL580 | O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O |
CHEMBL16441 | NCCO.O=C(O)C(=O)Nc1nc(-c2ccncc2)cs1 |
CHEMBL16442 | COc1ccc(-c2cc(=O)c3ccc(OC)cc3o2)cc1 |
CHEMBL16443 | CCCCCCCCS(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1 |
CHEMBL16444 | O=C1Cc2ccccc2CC(=O)N1O |
CHEMBL16445 | CCCC(c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 |
CHEMBL16464 | COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](NC(=O)c2cccc(Br)c2)CC1 |
CHEMBL16466 | Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(O)c(/N=C/C(=O)O)c12 |
CHEMBL16467 | CC(C)CCNC(=O)CNC(=O)C(Cc1ccccc1)CN(O)C=O |
CHEMBL16468 | COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@H](NC(=O)c2ccccc2)CC1 |
CHEMBL16572 | CC(C)C(c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 |
CHEMBL16573 | O=C(Cc1ccccc1)NCCNCC(O)c1ccccc1Cl |
CHEMBL16574 | CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCNC(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1 |
CHEMBL16575 | COc1cc(OC)cc(N2CC(CNC(C)=O)OC2=O)c1 |
CHEMBL16576 | O=C(O)CCCCCNC(=O)c1ccc(Cl)cc1O |
CHEMBL16577 | O=C(O)CCCCCCCNC(=O)c1ccccc1 |
CHEMBL16332 | C[C@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O |
CHEMBL16334 | CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCOC(C)c2nn[nH]n2)n3Cc2ccc(Cl)cc2)S1 |
CHEMBL16336 | O=C(Nc1ccc2c(C(=O)c3ccccc3)c(O)n(O)c2c1)c1cccs1 |
CHEMBL16337 | O=c1c2c(oc(O)c1[C@@H](c1cccc(NS(=O)(=O)c3cccc4cccnc34)c1)C1CC1)CCCCCC2 |
CHEMBL16338 | O=C(NCc1ccc([N+](=O)[O-])cc1)OCCCc1c[nH]cn1 |
CHEMBL3309428 | COC(=O)[C@H](C)NC(=O)CSC1=C(C)C(=O)c2ccccc2C1=O |
CHEMBL16532 | N#C/N=C1\N(CCCCCCCOc2ccc(Cl)cc2)C(=O)C(c2ccccc2)N1c1ccncc1 |
CHEMBL16533 | CCC(CC)N(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C |
CHEMBL16534 | CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4cccc(C(C)=O)c4)cc3)[nH]c2n(CCC)c1=O |
CHEMBL4543548 | O=S(=O)(/C=C/c1ccc(O)c(O)c1)CCCCCCCO |
CHEMBL16550 | CSC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)O1 |
CHEMBL16551 | O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c1)C1CC1)CCCCCC2 |
CHEMBL16552 | CCOC(=O)C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1 |
CHEMBL16553 | CC(C)CS(=O)(=O)On1c(=O)[nH]c2ccccc2c1=O |
CHEMBL16554 | CCCCCCC[C@H](CC(=O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C |
CHEMBL16823 | N=C(N)c1ccc(/C=C2/NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c3ccccc3)C2=O)cc1 |
CHEMBL16824 | Cc1c(Sc2cccc([N+](=O)[O-])c2)n(COCCO)c(=O)[nH]c1=O |
CHEMBL16825 | N#CCCN1N=C(c2ccc(OCc3ccccc3)cc2)OCC1=O |
CHEMBL16826 | CC(C)(C)c1cc(-c2nnc(N=C(N)N)s2)cc(C(C)(C)C)c1O |
CHEMBL16827 | CC(C)(C)c1cc(-c2nnc(O)s2)cc(C(C)(C)C)c1O |
CHEMBL16844 | C=CCN(C)C(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 |
CHEMBL16845 | O=C(O)/C=C/C(=O)O.OCCN1CCN(C2=Nc3ccccc3CC=C2c2cccc(C(F)(F)F)c2)CC1 |
CHEMBL16848 | COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](OC(=O)NC(C)C)CC1 |
CHEMBL16602 | CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2ccc(F)cc2)[C@@H]1O |
CHEMBL16603 | O=C(/C=C/c1ccco1)c1ccc(Cl)c(Cl)c1 |
CHEMBL16695 | N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCCC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCNC1=O |
CHEMBL16696 | CC(O)c1ccc(OCC(=O)NCCNCC(O)c2ccccc2)cc1 |
CHEMBL16697 | Cc1ccc(COc2ccc(-c3nn(CCC#N)c(=O)o3)cc2)cc1 |
CHEMBL3309602 | NC(=O)CC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1C(=O)O |
CHEMBL16889 | CC(=O)C1[C@H](C)CC2C3C[C@H](C)C4=CC(=O)CCC4(C)C3CCC21C |
CHEMBL16890 | CCOc1ccccc1C(=O)NCC1(c2ccccc2)CCC(=O)CC1 |
CHEMBL16891 | CC(C)(C)c1cc(-c2nnc(NN)s2)cc(C(C)(C)C)c1O |
CHEMBL16893 | CCCCCCCCC#CC/C=C\C=C\Sc1cccc(C(=O)OC)c1 |
CHEMBL16894 | CCCCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1 |
CHEMBL16911 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4ccccc34)[nH]2)cc1 |
CHEMBL16912 | CSc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ns1 |
CHEMBL16913 | O=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc(F)cc1 |
CHEMBL16914 | O=C(O)CCCCCCCCCCCNC(=O)c1ccccc1O |
CHEMBL16915 | O=C(O)CCCCCCCNC(=O)c1cc(O)ccc1O |
CHEMBL17000 | CC(=O)NC[C@H]1CN(c2ccc3[nH]ccc3c2)C(=O)O1 |
CHEMBL16931 | CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(=O)O)cc4)cc3)[nH]c2n(CCC)c1=O |
CHEMBL16933 | CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)CS)CC(C)C)C(C)(C)C |
CHEMBL16934 | C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(ccc[n+]2C)c1 |
CHEMBL16936 | c1ccc(Nc2nc(Nc3ccc(C4CCCCC4)cc3)nc3ccccc23)cc1 |
CHEMBL16698 | COC(=O)CCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1 |
CHEMBL16699 | Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(O)cc12 |
CHEMBL16782 | COc1ccc2c(=O)cc(-c3ccccc3)oc2c1 |
CHEMBL16783 | O=c1cc(-c2ccc(Cl)cc2)oc2ccccc12 |
CHEMBL16784 | CCCCCN(C(=O)c1ccccc1)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C |
CHEMBL16785 | Cc1ccccc1C(=O)NCCCCCCCC(=O)O |
CHEMBL16977 | CC(C)(C)c1cc(-c2nnc(O)o2)cc(C(C)(C)C)c1O |
CHEMBL16978 | O=C(O)CCCCCCCNC(=O)c1ccc(O)cc1O |
CHEMBL16979 | CCCCCCCC/C=C\C/C=C\C=C\SCCCC(=O)O |
CHEMBL16980 | O=C(O)CCCCCCCNC(=O)c1cc2ccccc2oc1=O |
CHEMBL16981 | CC(C)(C)c1cc(-c2noc(NC#N)n2)cc(C(C)(C)C)c1O |
CHEMBL3309509 | CN1C(=O)[C@@H](CCO)CC2=C1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(O)C2 |
CHEMBL17001 | COC(=O)/C=C/c1ccc(O)c(O)c1 |
CHEMBL17002 | CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(C)=O)cc4)cc3)[nH]c2n(CCC)c1=O |
CHEMBL17003 | CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)[nH]c2n(CCC)c1=O |
CHEMBL17005 | COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1CCC[C@H]1C=N3)N=C[C@@H]1CCCN1C2=O |
CHEMBL17006 | CCOC(=O)/C=C/C1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL17089 | O=CCC(CC(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1 |
CHEMBL17022 | O=S(=O)(NC[C@H]1CC[C@H](CNCc2ccc3ccccc3c2)CC1)c1ccc2ccccc2c1 |
CHEMBL17023 | C[S+]([O-])c1ccc(-c2nc(-c3ccc4ccccc4c3)c(-c3ccncc3)[nH]2)cc1 |
CHEMBL17024 | CCc1cccc(N(CC)C(=O)C2=CCCC2C(=O)NCc2ccc(C(=N)N)cc2)c1 |
CHEMBL17025 | CN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)C=C[C@]4(C)C3CC[C@@]21C |
CHEMBL3309552 | COc1ccc(-c2ccc(C(=O)Nc3cccc(C(=O)c4nccn4-c4ccnc(NC[C@H](C)O)n4)c3)o2)cc1 |
CHEMBL16786 | CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN1C(=O)N[C@@H](CCCN=C(N)N)C1=O)C(=O)O |
CHEMBL16516 | CS(=O)(=O)c1ccc(-c2sc(CCCc3ccc(Br)cc3)nc2-c2ccc(F)cc2)cc1 |
CHEMBL16518 | COc1ccccc1C(=O)NCC1CCCCC1 |
CHEMBL3309603 | Cc1cccc(Nc2ccccc2C(=O)N[C@H](CC[S@+](C)[O-])C(=O)N[C@H](C)c2ccc(F)cc2)c1C |
CHEMBL16982 | [N-]=[N+]=NC1C(N)C(OCc2ccccc2)OC(CO)C1OCc1ccccc1 |
CHEMBL17072 | C1=C(c2ccccc2)C(N2CCN(c3ccccc3)CC2)=Nc2ccccc2C1 |
CHEMBL17075 | Cc1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2)s1 |
CHEMBL17076 | O=C(O)CCCCCCCCNC(=O)c1ccccc1O |
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