chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL19325 | Cc1c[n+](CC(N)=O)ccc1/C=C/c1cccc2ccccc12.[I-] |
CHEMBL19326 | NC[C@H]1O[C@@H](O[C@@H](CNC(=O)c2ccccc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O |
CHEMBL19420 | C[C@@H](/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)c(Cl)c1)C(C)(C)C |
CHEMBL19421 | CC(/N=c1\c(O)c(O)\c1=N/c1ccc(OC(F)(F)F)cc1)C(C)(C)C |
CHEMBL19422 | C=CCc1ccccc1OC(C)C(O)CNC(C)(C)C |
CHEMBL19167 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N)CC2.O=C(O)C(O)C(O)C(=O)O |
CHEMBL19254 | C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2CO1 |
CHEMBL19255 | C(\CCc1ccccc1)=C(/c1ccccc1)C1CCN(CCCCc2ccccc2)CC1 |
CHEMBL19185 | N#Cc1ccc(Nc2c(NCc3ccccc3)c(=O)c2=O)cc1 |
CHEMBL19186 | CCC(=O)c1cc(OCc2cccc(F)c2)ccc1OCCCC#N |
CHEMBL19187 | O=C1NC(=O)C(c2cc(Cl)ccc2S(=O)(=O)NCc2ccccc2)N1 |
CHEMBL19188 | CCOC(=O)Cc1nc(-c2ccccc2)oc1-c1ccco1 |
CHEMBL19189 | O=C(O)Cc1nc(C2CCCCC2)oc1-c1ccco1 |
CHEMBL19397 | CC(NC(=O)c1ccc(N)cc1)c1ccc(F)cc1 |
CHEMBL19398 | Cc1cc(Br)cc(C)c1C/N=c1\c(O)c(O)\c1=N/C(C)(C)C |
CHEMBL19399 | Nc1ccc(Sc2ccc3ccccc3c2Cl)c(Cl)c1 |
CHEMBL19494 | CC(C)C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O |
CHEMBL19495 | CCS(=O)(=O)c1ccc(Cl)cc1C1NC(=O)NC1=O |
CHEMBL19423 | CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1 |
CHEMBL19424 | C[C@H](N)C1CCCCC1 |
CHEMBL19425 | CCCCc1ccc2ccc3ccc(NC(=O)c4ccccc4)nc3c2n1 |
CHEMBL19525 | CC(=O)O[C@@H]1C[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4[C@@H](C)[C@H](C)CC[C@]4(C(=O)O)CC[C@]23C)[C@](C)(CO)[C@H]1O |
CHEMBL19257 | CC(=O)c1ccc(/N=c2\c(O)c(O)\c2=N/C(C)C(C)(C)C)cc1 |
CHEMBL19258 | c1ccc(CCCCCCOc2ccc(-c3nnn(CCCCc4nnn[nH]4)n3)cc2)cc1 |
CHEMBL18989 | CCCc1cc(Cl)c2oc(Cc3ccc(OC)cc3)c(CCC)c2c1O |
CHEMBL18991 | COC(=O)c1sc(-c2ccccc2)cc1NC(=O)Nc1ccc(C)cc1 |
CHEMBL19275 | CC(C)(N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC=O |
CHEMBL19276 | CC(=O)c1cc(OCc2cccc(F)c2)ccc1OCCCO |
CHEMBL19277 | O=C(O)c1ccc(Cn2nnc(-c3cccc(CSc4ccc5ccccc5n4)c3)n2)cc1 |
CHEMBL19278 | CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cc(-c3ccccc3)cc2C2CCN(C)CC2)cc1 |
CHEMBL19497 | CCOC(=O)Cc1nc(-c2ccc(Cl)cc2)oc1-c1ccco1 |
CHEMBL19498 | c1ccc(Cn2cnc3c(-c4cccs4)ncnc32)cc1 |
CHEMBL19602 | NC[C@H]1O[C@@H](O[C@@H](CNCC2COc3ccccc3O2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F |
CHEMBL19603 | NS(=O)(=O)c1nn2cc(-c3ccc(O)cc3)nc2s1 |
CHEMBL19783 | CCc1ccc([C@H]2CCN(C)CC2C(=O)OC)cc1 |
CHEMBL19784 | Nc1nc(O)c2ncn(CCCCP(=O)(O)O)c2n1 |
CHEMBL19785 | N#Cc1ncnc2c1ncn2Cc1ccccc1 |
CHEMBL19869 | COC(=O)[C@H](c1cccc(Cl)c1)[C@H]1CCCCN1C |
CHEMBL19870 | COc1ccc(CN2C[C@H](C(=O)NO)NC2=O)cc1 |
CHEMBL19871 | Cc1cn(C2C=CC(CNC(=O)CC3(C)CC(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CN3C(=O)OC(C)(C)C)O2)c(=O)[nH]c1=O |
CHEMBL19872 | COC(=O)C1CCN(C[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)CC1.O=C(O)C(F)(F)F |
CHEMBL19874 | CCCCc1c(OC)nc2nc(C(=O)c3ccccc3)cn2c1CC |
CHEMBL19712 | CCOc1c(Sc2ccc(/C=C/C(=O)N3CCN(C(C)=O)CC3)cc2Cl)cc(Cl)c2cccnc12 |
CHEMBL19713 | COC(=O)[C@@H]1C(/C=N/c2ccccc2O)=Cc2cc3c(cc2C1c1cc(OC)c(OC)c(OC)c1)OCO3 |
CHEMBL19714 | Cc1cccc(N)c1C[S+]([O-])c1nc2ccccc2[nH]1 |
CHEMBL19715 | Cc1ccc(C2C[C@H]3CCC(C2CCCO)N3C)cc1 |
CHEMBL19803 | C[C@@H](Cc1ccc(I)cc1)NCCCc1ccccc1 |
CHEMBL19447 | COc1cccc(N(CCCl)CCCl)c1 |
CHEMBL19550 | C[C@@H]1[C@@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c2c1F |
CHEMBL19551 | COc1ccc(-c2cn3nc(S(N)(=O)=O)sc3n2)cc1 |
CHEMBL19469 | N[C@H](/C=C\[C@@H]1C[C@H]1c1c[nH]cn1)CC1CCCCC1 |
CHEMBL19470 | Cc1c[n+](CCN)ccc1/C=C/c1cccc2ccccc12.[Br-] |
CHEMBL19472 | CCOC(=O)Cc1nc(-c2ccc(F)cc2)oc1-c1ccco1 |
CHEMBL19574 | O=C(O)C(=O)CC(=O)c1cccc(C(=O)c2ccccc2)c1 |
CHEMBL19575 | CC(C)(CCCCOc1ccc(CCCCc2ccccc2)cc1)C(=O)OCc1cccnc1 |
CHEMBL19876 | O=C(NO)[C@H]1CN(Cc2cccc(Oc3ccc(F)cc3)c2)C(=O)N1 |
CHEMBL19877 | N#Cc1ccc(CNc2c(NCc3ccc(C#N)cc3)c(=O)c2=O)cc1 |
CHEMBL19976 | CC(COCP(=O)(O)O)n1cnc2c(O)nc(N)nc21 |
CHEMBL19977 | O=C(O)C(=O)CC(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1 |
CHEMBL19978 | O=C(Nc1ccccc1)NN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O |
CHEMBL19979 | CSCC[C@@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)O |
CHEMBL19980 | C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1 |
CHEMBL19806 | CC(=O)NC1=C(C)C(=O)c2c(nc3n2CC[C@H]3OC(C)=O)C1=O |
CHEMBL19808 | Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2C#N)OCO3)c1Cl |
CHEMBL19809 | CC(Oc1ccccc1)C(O)CNC(C)(C)C |
CHEMBL19553 | CC(N)Cc1cccc(-c2ccccc2)c1 |
CHEMBL19640 | Cc1nnc2n1-c1sc(C#CCn3c(=O)n(C)c(=O)c4ccccc43)cc1C(c1ccccc1Cl)=NC2 |
CHEMBL19641 | CC(C)(CCCOc1ccc(C(=O)c2ccccc2)cc1)C(=O)O |
CHEMBL19642 | CN(Cc1cccnc1)C1c2ccccc2Oc2ccccc21 |
CHEMBL19576 | Oc1nc2cc(C#CCN3CCC(O)(Cc4ccc(F)cc4)CC3)ccc2[nH]1 |
CHEMBL19577 | CN(C)c1ccccc1C[S+]([O-])c1nc2ccccc2[nH]1 |
CHEMBL19664 | CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)Cc1ccccc1F)C(C)C |
CHEMBL19981 | CCCCc1cc(OC)nc2nc(C(=O)c3ccccc3)cn12 |
CHEMBL19982 | NC(=O)N/N=C1/CC[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5 |
CHEMBL19694 | CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(F)c(F)c1 |
CHEMBL19695 | C=C(OCC)c1nc(/C=C/c2ccccc2)c2ncn(Cc3ccccc3)c2n1 |
CHEMBL19696 | CCCCOC(=O)Cc1nc(-c2ccc(Cl)cc2)oc1-c1ccco1 |
CHEMBL19897 | C(#Cc1nc(-c2ccccc2)nc2c1ncn2Cc1ccccc1)c1ccccc1 |
CHEMBL19899 | CN(C(=O)c1cc2cc(O)ccc2n1C)c1ccccc1 |
CHEMBL19900 | CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)O |
CHEMBL19901 | CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C |
CHEMBL19644 | Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)NO)s1 |
CHEMBL19351 | O=C(c1ccccc1)N1CCN(CCCCc2ccccc2)CC1 |
CHEMBL19352 | CC(C)CC(NC(Cc1ccccc1)NP(=O)([O-])CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.[Na+] |
CHEMBL19353 | CC(C)[C@H](NC(=O)C(Cc1ccccc1)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)NCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)(C)C)C(=O)O)C(C)C |
CHEMBL19354 | N=C(NCc1ccc(Cl)cc1)SCCCc1c[nH]cn1.NCCc1c[nH]cn1 |
CHEMBL19665 | Nc1ccn(C2CSC3(COP(=O)([O-])OC3)O2)c(=O)n1.[Na+] |
CHEMBL19666 | Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)s1 |
CHEMBL19667 | CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(Cc1ccccc1)Cc1ccccc1)C(C)C)C(C)C)C(=O)O |
CHEMBL19668 | Nc1ccccc1N(CCCl)CCCl |
CHEMBL19373 | COc1cccc2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc12 |
CHEMBL19374 | COc1ccc2c(c1)[C@H](N1CCN(C(=O)C(C)C)CC1)CC2 |
CHEMBL19698 | C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL19786 | CC(=O)c1ncnc2c1ncn2Cc1ccccc1 |
CHEMBL19787 | CC(C)(CCCCOc1ccc(CCCCc2ccccc2)cc1)COC(=O)c1cccnc1 |
CHEMBL19788 | NCC(O)c1cccc(-c2ccccc2)c1 |
CHEMBL19995 | O=[N+]([O-])c1ccc(N(CCCl)CCCl)cc1 |
CHEMBL19996 | NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1 |
CHEMBL19997 | O=C(Cn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21)NNC(=S)NCc1ccco1 |
CHEMBL19999 | CCc1cc(C#N)ccc1C/N=c1\c(O)c(O)\c1=N/C(C)(C)CC |
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