chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL15272 | CC(=O)c1ccc(-c2cccn(C(CN3CCC(O)C3)c3ccccc3)c2=O)s1 |
CHEMBL15292 | NS(=O)(=O)c1ccccc1CCC(SCCC(=O)[O-])c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1.[Na+] |
CHEMBL15294 | Cc1cccc2c1N(C(=O)N1C[C@H](C)N[C@H](C)C1)Cc1c(C(=O)OC(C)(C)C)ncn1-2 |
CHEMBL15295 | CCCc1c(OCCCOc2cc(O)c(C(C)=O)cc2CC)cccc1OC(CC)C(=O)O |
CHEMBL15148 | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CCC2)CC1 |
CHEMBL15150 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(N)=O |
CHEMBL15151 | CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N3CC(C)NC(C)C3)c(F)c21 |
CHEMBL15261 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccccc1)C(=O)O |
CHEMBL15262 | CCc1nc2ccccc2c(=O)n1CCNC(=O)C1=CC(C)(C)NC1(C)C |
CHEMBL14994 | CCC(c1ccc(O)cc1C)C(CC)c1ccc(O)cc1C |
CHEMBL14995 | CCc1c(C)sc2c1C(N1CCN(C)CC1)=Nc1cc(F)ccc1N2 |
CHEMBL108 | NC(=O)N1c2ccccc2C=Cc2ccccc21 |
CHEMBL15273 | CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1 |
CHEMBL15276 | CC1CNCC(C)N1C(=O)N1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(F)cc21 |
CHEMBL15277 | CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CN(C)c3scc(C)[n+]3C)CSC12)c1csc(N)n1 |
CHEMBL15042 | CC(C)CCn1c(Cn2c(=O)n(Cc3ccc(S(C)(=O)=O)cc3)c3ccccc32)nc2ccccc21 |
CHEMBL15043 | Cc1nn(-c2ccccc2)c2c(N)c3c(nc12)CCC3 |
CHEMBL15045 | Cc1nsc(-c2ccc(N3CCN(c4ccccc4C(F)(F)F)CC3)nn2)n1 |
CHEMBL15046 | CC1CCC(=NNc2ccccc2C(=O)O)c2ncc(C(=O)O)c(=O)n21 |
CHEMBL15047 | O=c1[nH][nH]c(=O)c2[nH]cnc12 |
CHEMBL15238 | CC1OC=C(CO)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3CC12 |
CHEMBL15312 | CCNC(C)C1CCN(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3C2CC2)C1 |
CHEMBL15314 | NCC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 |
CHEMBL15315 | O=C1c2nc(-c3ccccc3)c3ccccc3c2CN1Cc1ccccc1 |
CHEMBL14996 | Nc1c2c(O)nc(O)cc2nn1CCO |
CHEMBL14997 | Cc1ccc2c(c1)N(C(=O)N1C[C@H](C)N[C@@H](C)C1)Cc1c(C(=O)OC(C)(C)C)ncn1-2 |
CHEMBL14998 | Cc1nc(Cl)c(Sc2ccc(Cl)cc2)c(N2CCN(C)CC2)n1 |
CHEMBL15088 | C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 |
CHEMBL15089 | CCCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 |
CHEMBL4543203 | Cc1ccnc(NC(=O)N[C@H](CO)C(C)C)c1 |
CHEMBL4543204 | CC(C)C(=O)NC1CCN(C(=O)c2ccccc2)CC1 |
CHEMBL15020 | CC1CC/C(=N\Nc2cccc(Cl)c2)c2ncc(C(=O)O)c(=O)n21 |
CHEMBL15022 | C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(C(F)(F)F)cc32)CCN1 |
CHEMBL15023 | O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1 |
CHEMBL15129 | COc1c(N2CCCC(N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 |
CHEMBL15130 | F/C(=C\c1ccccc1)c1ccccc1 |
CHEMBL15131 | C=CCOc1cccc(CNCCCNC(=O)C2=CC(C)(C)NC2(C)C)c1 |
CHEMBL15132 | CC(CSC(CCc1ccccc1C(=O)N(C)C)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)O |
CHEMBL15316 | CCC(C)N1Cc2c(nc(-c3ccccc3)c3ccccc23)C1=O |
CHEMBL15065 | Cc1cccc2c1N(C(=O)N1C[C@H](C)N(C)[C@H](C)C1)Cc1c(C(=O)OC(C)(C)C)ncn1-2 |
CHEMBL15066 | C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCCCC#N)c2ccccc21 |
CHEMBL4543217 | CCOCCOC(=O)C1COCCN1CC |
CHEMBL15091 | CC(C)(O)CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC2 |
CHEMBL15092 | CCCN(CCC)[C@H]1Cc2c(cccc2OC)C[C@H]1C |
CHEMBL15093 | CN(C)C(=O)N1Cc2c(-c3noc(C4CC4)n3)ncn2-c2ccccc21 |
CHEMBL15169 | CCNCC1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(CC)c3c2F)C1 |
CHEMBL15111 | CC(C)(O)CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCC2 |
CHEMBL15112 | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 |
CHEMBL15114 | O=Cc1ccccc1-c1cccn(C(CN2CCC(O)C2)c2ccccc2)c1=O |
CHEMBL15189 | C=C1C[C@](C)(CO)OC1=O |
CHEMBL15190 | O=C(CC(=O)NC1CCOC1=O)CC1CCCC1 |
CHEMBL112 | CC(=O)Nc1ccc(O)cc1 |
CHEMBL15133 | CC(C)CCn1c(Cn2c(=O)n(CC#N)c3ccccc32)nc2ccccc21 |
CHEMBL15216 | C#CCCCC(=O)c1cc2c(c(C(C)(C)C)c1)OCCC2 |
CHEMBL15217 | CC(C)COC(=O)c1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O |
CHEMBL15218 | CCCCCCCCCC(=O)NNC(=O)C[n+]1ccccc1.[Cl-] |
CHEMBL15219 | CCC(=O)c1ccc2c(c1)oc(=O)n2C |
CHEMBL15146 | CCCN(CCC)[C@@H]1CCc2c(O)cccc2C1 |
CHEMBL15147 | CCCC(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12 |
CHEMBL15233 | O=C(c1ccccc1)c1ccc2nc(O)oc2c1 |
CHEMBL15234 | CCCN(CCC)[C@@H]1Cc2cccc(O)c2C[C@@H]1C |
CHEMBL15235 | O=C(NCc1ccncc1)c1c(O)c2cccnc2n(-c2ccccc2)c1=O |
CHEMBL15237 | CN(Cc1ccccc1)C(=O)c1nc2ccccc2c2c1CCc1ccccc1-2 |
CHEMBL15170 | CCOc1c(N2CCCC(N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 |
CHEMBL15171 | CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OCC)CC1 |
CHEMBL15172 | COc1cccc(N2CCN(c3ccc(-c4nc(C)ns4)nn3)CC2)c1 |
CHEMBL15263 | CCN1CCCC1CNC(=O)c1cc(N(C)S(=O)(=O)N(C)C)c(C)cc1OC |
CHEMBL15192 | CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O |
CHEMBL15193 | CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O |
CHEMBL15194 | CC(C)CCn1c(Cn2c(=O)n(Cc3cc(I)c(O)c(I)c3)c3ccccc32)nc2ccccc21 |
CHEMBL15278 | CCCCCCCCCCCCCCCCCCOCC(CN)OCCCCCCCCCCCCCCCCCC |
CHEMBL15220 | CCC(c1ccc(O)cc1O)C(CC)c1ccc(O)cc1O |
CHEMBL15221 | Cc1ccc2[nH]c3nnc(N)c-3cc2c1 |
CHEMBL15296 | NCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 |
CHEMBL15299 | CCCc1c(OCCCOc2cc(O)c(C(C)=O)cc2CC)cccc1OC(C)C(=O)O |
CHEMBL14707 | O=c1cc(-c2ccccc2Cl)oc(O)c1SCc1ccccc1 |
CHEMBL14708 | CCCN(CCC)[C@H]1Cc2c(O)cccc2C[C@H]1C |
CHEMBL14709 | O=C(c1ccccc1)c1c[nH]c2nncc-2c1OCCO |
CHEMBL14710 | C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCCC#N)c2ccccc21 |
CHEMBL14796 | C[N+]12CCC(CC1)C(c1nc(N)no1)C2 |
CHEMBL14797 | Cc1coc(C2CN3CCC2CC3)n1 |
CHEMBL15264 | O=c1c(Nc2ccc(C(F)(F)F)cc2)cccn1C(CN1CCCC1)c1ccccc1 |
CHEMBL15266 | CCNCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 |
CHEMBL15000 | C(#CCCC1CCCCC1)CCc1c[nH]cn1 |
CHEMBL15001 | Cc1cccc(CSc2c(O)cc(-c3ccccc3)oc2=O)c1 |
CHEMBL15279 | CCOC(=O)c1sc(N(C)CC2=C(C(=O)[O-])N3C(=O)C(NC(=O)/C(=N\OC)c4csc(N)n4)C3SC2)[n+](C)c1C |
CHEMBL15280 | CC1CC/C(=N\Nc2ccc([N+](=O)[O-])cc2)c2ncc(C(=O)O)c(=O)n21 |
CHEMBL15281 | N#CCCn1c(Cn2c(O)nc3ccccc32)nc2ccccc21 |
CHEMBL554 | CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 |
CHEMBL15300 | COc1ccc(CNC(=O)C2=CC(C)(C)NC2(C)C)cc1 |
CHEMBL15301 | C[S+]([O-])CCCCCCCCn1ccnc1 |
CHEMBL15048 | CC(=O)NCC(C)c1c(-c2ccccc2)n(C)c2ccccc12 |
CHEMBL15049 | C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1ccccc1)c1nc2ccccc2[nH]1 |
CHEMBL15050 | COc1ccc(-c2cc(O)c3cc4c(cc3n2)OCO4)cc1OC |
CHEMBL15051 | CCCCC(=O)c1ccc2c(c1)sc(=O)n2CCN1CCOCC1 |
CHEMBL14798 | CCN1CCCC1CNC(=O)c1cc(NS(=O)(=O)N(C)C)ccc1OC |
CHEMBL14799 | C=C(c1ccccc1)c1c[nH]c2nncc-2c1OCCCC |
CHEMBL1163488 | CC[C@@]12C=C(C(=O)OC)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42 |
CHEMBL14800 | COc1ccc2[nH]c(-c3ccccc3)c(CCNC(=O)C34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c2c1 |
CHEMBL14889 | O=C(OC1CCCCC1)c1ccccc1CSc1c(O)oc(-c2ccccc2)cc1=O |
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