chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4283535 | COc1ccc(C(Nc2cccc3ccccc23)P(=O)(O)O)cc1 |
CHEMBL4283536 | Nc1nc2oc3ccc(-c4ccccc4)cc3c(=O)c2cc1C(=O)O |
CHEMBL4283537 | FC(F)(F)c1cc(Nc2nc(NCC3CC3(F)F)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1 |
CHEMBL4283538 | Cc1sc2cc1C1=C(CCC1)c1cc(sc1C)C(=O)[C@H]1CCCN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C13CC4CC(CC(C4)C1)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCN)NC(=O)[C@H](C13CC4CC(CC(C4)C1)C3)NC(=O)[C@H](CCCN)NC2=O |
CHEMBL4283539 | CNC(=O)NCC1CCc2ccc3ccc(OC)nc3c21 |
CHEMBL4283622 | Cc1cc(OCc2nnc(S(=O)(=O)Cc3cccc(F)c3)o2)cc2oc(=O)cc(C)c12 |
CHEMBL4283623 | O=C(/C=C/c1ccc(OCCCCc2cn(CCOCCOc3ccc(-c4cc(=O)c5cc(F)ccc5o4)cc3)nn2)cc1)c1ccc(F)cc1O |
CHEMBL4283624 | Cc1c(CC(N)c2ccccc2)c2cc(-c3ccccc3)ccc2n1Cc1ccccc1.Cl |
CHEMBL4283625 | O=C(NC(=[Se])Nc1ccc([Se][Se]c2ccc(NC(=[Se])NC(=O)c3ccc4c(c3)OCO4)cc2)cc1)c1ccc2c(c1)OCO2 |
CHEMBL4283626 | O=S(=O)(Nc1nccs1)c1ccc(-c2nnc(Cc3ccc(C(F)(F)F)cc3)[nH]2)cc1 |
CHEMBL4283708 | Nc1nc2oc3cc(/C=C/C4CCCC4)ccc3c(=O)c2cc1C(=O)O |
CHEMBL4283709 | COc1cc2c(cc1O)CN(CCCCNC(=O)c1ccncc1)CC2 |
CHEMBL4283710 | CCNc1cc(-c2ccc(NC(=O)Nc3ccc(OC)cc3)cc2C(F)(F)F)ccn1 |
CHEMBL4283711 | FC(F)(F)c1ccccc1CCn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1 |
CHEMBL4283802 | CCOC(=O)c1c(C)nn(-c2cccc(Cl)c2)c1-c1cccc(Cl)c1 |
CHEMBL4283803 | O=c1cc(-c2ccc(F)cc2F)oc2ccc3ccccc3c12 |
CHEMBL4283804 | O=C(N1CCN(c2ncnc3ccccc23)CC1)C1(c2ccc(F)cc2)CCNCC1 |
CHEMBL4283805 | Cc1ccc(C(=O)/C=C/c2cc(Br)ccc2O)cc1 |
CHEMBL4283892 | CC(=O)NC1=NN(C(C)=O)C(C)(c2cnccn2)S1 |
CHEMBL4283893 | COCCNCC(=O)N1CCc2sccc2C1c1ccc(F)cc1 |
CHEMBL4283894 | O=C(Nc1cccc(O)c1)Nc1nc2ccc(O)cc2s1 |
CHEMBL4283895 | COc1ccc(S(=O)(=O)N2C(=O)C(c3cccnc3OC)(N3CCN(C)C(=O)C3)c3cc(Cl)ccc32)c(OC)c1 |
CHEMBL4283896 | C[C@@H](Nc1nc(NCC(N)=O)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1 |
CHEMBL4283897 | Cc1ccc(C(=O)O)s1 |
CHEMBL4283971 | C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(CNC(C)=O)nn1)=C\CC[C@@]1(C)O[C@H]21 |
CHEMBL4283972 | Cc1cccc[n+]1CCC12CC3CC(CC(C3)C1)C2.[Br-] |
CHEMBL4283973 | Cc1ccc(/C=C/S(=O)(=O)Cc2ccc(Cl)cc2)cc1 |
CHEMBL4283974 | CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2c([N+](=O)[O-])ccc(O)c2n1 |
CHEMBL4283975 | COc1ncccc1CN[C@H]1[C@@H](C)[C@@H]1c1ccccc1 |
CHEMBL4284054 | CN1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1 |
CHEMBL4284055 | C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O |
CHEMBL4284056 | CC1(NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1 |
CHEMBL4284057 | O=C(NCc1ccccc1)Nc1nccnc1OCc1cccc(F)c1 |
CHEMBL4284058 | O=C(/C=C/c1ccc(OCCCCc2cn(CCOCCOc3ccc(-c4oc5ccccc5c(=O)c4OCc4ccccc4)cc3)nn2)cc1)c1ccc(F)cc1O |
CHEMBL4284137 | CC1(C)[C@@H](c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1noc(-c2c(F)ccc(F)c2F)n1 |
CHEMBL4284138 | COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](N)[C@@H]2O |
CHEMBL4284139 | Oc1ccc(OC(=S)Nc2ccc(Nc3ccc(C(Cl)(Cl)Cl)cc3)cc2)cc1 |
CHEMBL4284140 | CC(=O)Oc1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=O)c1ccc(Cl)cc1 |
CHEMBL4284141 | CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1cccc(O)c1 |
CHEMBL4284230 | C[C@]12CC[C@H]3[C@@H](CC[C@H]4c5cccnc5CC[C@]34C)[C@@H]1CC(=O)OC2 |
CHEMBL4284231 | CC(C)(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccc(C(=O)O)cc5)cc4)ccc3O2)CC1 |
CHEMBL4284232 | Cc1ccc(NC(=O)CCn2c(=O)[nH]c3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 |
CHEMBL4284233 | O=[N+]([O-])c1cccc(-c2csc(N/N=C/c3ccc(C(F)(F)F)cc3)n2)c1 |
CHEMBL4284234 | CCCCCCCSCC(=O)N[C@H]1CCOC1=O |
CHEMBL4284310 | CCNc1[nH]nc2nnn(-c3ccc(OCC)cc3)c(=O)c12 |
CHEMBL4284311 | CN(Cc1ccncc1)C(=S)SCc1ccc(C(=O)Nc2ccccc2N)cc1 |
CHEMBL4284312 | COc1ccc2c(NCCNC(=O)CCCCCCC(=O)NO)nc(N3CCCN(C)CC3)nc2c1 |
CHEMBL4284313 | C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)CN6CCNCC6)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12 |
CHEMBL4284314 | O=C(N[C@H]1CCOC1=O)c1ccc(-n2cc(CSc3ccccc3)nn2)cc1 |
CHEMBL4284315 | O=C(COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1)Nc1ccc2c(c1)COC2=O |
CHEMBL4284316 | O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1 |
CHEMBL4284401 | Cn1c(Cc2ccccc2C(F)(F)F)nc(C(=O)NCc2ccc3c(c2)OCO3)c(O)c1=O |
CHEMBL4284402 | COc1ccc(C(=O)NC(=[Se])Nc2ccc([Se][Se]c3ccc(NC(=[Se])NC(=O)c4ccc(OC)cc4)cc3)cc2)cc1 |
CHEMBL4284403 | CCCCc1nc(C)c(CC(=S)N2Cc3ccccc3C2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 |
CHEMBL4284404 | Cc1ccccc1S(=O)(=O)N1CC=C(c2ccc(C(=O)NCc3ccc(F)cc3)nn2)CC1 |
CHEMBL4284405 | O=C(O)c1ccnc(-c2cn(CCN3Cc4cccc(Cl)c4C3)cn2)c1 |
CHEMBL4284488 | O=C(/C=C/c1ccc(O)cc1O)N1CCCCC1 |
CHEMBL4284489 | O=C(O)c1ccc(N(Cc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 |
CHEMBL4284490 | CC1CC(C(=O)Nc2nc3ccc(F)cc3s2)CC(C)(C)C1 |
CHEMBL4284491 | O=c1cc(-c2ccc(I)cc2)oc2ccc3ccccc3c12 |
CHEMBL4284492 | CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCC(=O)O)cc2)n(CCCC)c1=O |
CHEMBL4284493 | C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccccc4N)n(C)nc3c2=O)CC1)c1ccccc1 |
CHEMBL4284494 | O=C(NS(=O)(=O)c1c(-c2ccccc2)noc1-c1ccc([N+](=O)[O-])cc1)c1cccs1 |
CHEMBL4284571 | CN(C)CCCN(C)S(=O)(=O)c1ccc2c(c1)OCO2 |
CHEMBL4284572 | Cl.NCC(Nc1nccc(-c2n[nH]c3nc(NCCN4CCOCC4)ncc23)n1)c1ccccc1 |
CHEMBL4284573 | Cc1cnc(CCNC(=O)c2ccc([N+](=O)[O-])o2)n1C1CCC1 |
CHEMBL4284574 | FC(F)(F)c1cc(Nc2nc(NCC3CC3)nc(-c3cncc(C(F)(F)F)n3)n2)ccn1 |
CHEMBL4284656 | CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCc3ccccc3C2)C1=O |
CHEMBL4284657 | CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(N=C(N)N)cc1)C(=O)N1CCCC1c1nc2ccccc2[nH]1 |
CHEMBL4284658 | Cn1c(=O)n(Cc2cocn2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 |
CHEMBL4284659 | CC(=O)CC(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)O |
CHEMBL4284660 | COC(=O)c1cc2c3ccccc3n(Cc3ccccc3Cl)c2c(-c2cn(C(C)=O)c3ccccc23)n1 |
CHEMBL4284661 | Cc1nc(Nc2ccc3ncccc3c2)c(C)c(C)c1O |
CHEMBL4284748 | COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccsc4)ccc32)cc1 |
CHEMBL4284749 | COc1cc(/C=C2/SC(=O)NC2=O)ccc1OCc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 |
CHEMBL4284750 | CC(=O)N1CC[C@@H](Nc2nccc(-c3c(-c4cccnc4)noc3C)n2)C1 |
CHEMBL4284751 | CC1CCCC1N(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O |
CHEMBL4284752 | O=S(=O)(CC(F)F)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21 |
CHEMBL4284845 | Cc1nc(/C=C/CCCCCc2ccc([C@H]3CCN[C@@H]3CO)cc2)co1.Cl |
CHEMBL4284846 | CCC[C@H](C)Nc1ncc2c(-c3ccnc(C(=O)OC)c3)cn([C@H]3CC[C@H](O)CC3)c2n1 |
CHEMBL4284847 | C/C=C/C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(C)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C |
CHEMBL4284925 | Cc1noc(C)c1-c1ccc2nc(N3CCN(C)CC3)nc(NCc3cccc(Cl)c3)c2c1 |
CHEMBL4284926 | Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(F)c2ccccc12 |
CHEMBL4284927 | CC1=CCC(Oc2ccc3c(c2)[nH]c2c4c(c(C)cc23)OC(C)(C)C=C4)(C(C)C)CC1 |
CHEMBL4284928 | COC(C)(C)CCC[C@@](C)(OC(=O)CBr)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C |
CHEMBL4285004 | CCNc1cc(-c2ccc(NC(=O)Nc3ccc(OC)cc3)cc2OC)ccn1 |
CHEMBL4285005 | CCC(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C)c23)CC1 |
CHEMBL4285006 | COc1cccc(-c2cnc(-c3ccc(S(N)(=O)=O)cc3)[se]2)c1 |
CHEMBL4285007 | Cc1ncc([N+](=O)[O-])n1CCOC(=O)C(N)Cc1c[nH]c2ccccc12 |
CHEMBL4285084 | COc1ccc2[nH]cc(/C(C#N)=C/c3cccc4cnccc34)c2c1 |
CHEMBL4285085 | O=C(NC12CC3CC(CC(C3)C1)C2)c1c(-c2ccccc2)c2ccccc2[nH]c1=O |
CHEMBL4285086 | COc1c(/C=C/CO)c(NS(=O)(=O)c2cccs2)cc2c1OCO2 |
CHEMBL4285087 | Clc1ccc(-c2nc3ccc(Br)cn3c2CN2CCOCC2)cc1 |
CHEMBL4285088 | CCCCCc1cc2c(c(OS(=O)(=O)c3ccc(C)cc3)c1)[C@@H]1[C@@H](OO)C(C)=CC[C@H]1C(C)(C)O2 |
CHEMBL4285172 | Cc1cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c2c(C)cc(=O)oc2c1 |
CHEMBL4285173 | COC1CCCc2nc(Nc3ccccc3C)sc21 |
CHEMBL4285174 | COC1=Cc2cn([C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)c3ccc(-c4ccccc4)c(c23)C1=O |
CHEMBL4285175 | C=CCc1ccc(O)c(-c2cc(CC=C)ccc2OC(=O)c2ccc(N)cc2)c1 |
CHEMBL4285176 | CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccccc3C)cc2)cc1 |
CHEMBL4285259 | CN1CCN(c2ccc(-c3c(-c4ccc(F)cc4)cnc4[nH]ccc34)cc2)CC1 |
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