chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4543471 | CN(C)CCCNC(=O)c1ccc(-c2cn3c(-c4cccc(Cl)c4)cnc3cn2)cc1 |
CHEMBL4543472 | O=[N+]([O-])c1ccc(N/N=C2\CCSc3ccc(Cl)cc32)cc1 |
CHEMBL18519 | CC(/N=c1\c(O)c(O)\c1=N/c1ccncc1)C(C)(C)C |
CHEMBL18520 | CNC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1 |
CHEMBL18521 | CC1(C)OC(/C=C/c2ccc(F)c(F)c2)=CC1=O |
CHEMBL18261 | CCc1ccccc1-c1n[nH]c(-c2cccc(F)c2)n1 |
CHEMBL18262 | CCOc1cc(OCCN(CC)CC)c2c(=O)c(OCC)c(-c3ccc(OCC)c(OCC)c3)oc2c1 |
CHEMBL17919 | CC(C)=CCOC1(C(F)(F)F)OC(=O)Nc2ccc(F)c(F)c21 |
CHEMBL18008 | COc1cc2c(cc1OC)[C@H]1c3cc(OC)c(OC)c(OC)c3OC[C@H]1[C@H](CO)C2 |
CHEMBL18009 | CCS(=O)(=O)Nc1cccc(OCc2cc3ccccc3s2)c1 |
CHEMBL18011 | N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NS(=O)(=O)c3ccccc3-c3ccccc3)C(=O)O)C2)cc1.O=C(O)C(F)(F)F |
CHEMBL18012 | Fc1ccc(-c2nc(SC(F)(F)C(F)F)[nH]c2-c2ccc(C(F)(F)F)cc2)cc1 |
CHEMBL3310368 | CONC(=O)[C@H](Cc1cnc(C2CCCCC2)[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc(C2CCCCC2)[nH]1 |
CHEMBL17940 | CC(=O)/C=N/O |
CHEMBL17941 | CC(C)(CC(=O)O)Cc1nc2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 |
CHEMBL17942 | CN(C)C(=O)c1ccc(N(CCCl)CCCl)cc1 |
CHEMBL18030 | Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@@H](CCCCN)C(=O)O)CCCC3)cc2)c1 |
CHEMBL3310183 | COc1cc(NC(=O)[C@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H]2c2cccc(Cl)c2F)ccc1C(=O)O |
CHEMBL18240 | NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccco2)cc1S(=O)(=O)Cc1ccccc1.[K+] |
CHEMBL18242 | CC(C)(CC#N)Cc1nc2ccccc2n1Cc1ccc(Cl)cc1 |
CHEMBL18243 | NCc1ccco1.NS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1Cl |
CHEMBL4543522 | Cc1nnc2sc(C(=O)c3ccccc3)c(N)c2c1C |
CHEMBL18331 | Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1 |
CHEMBL18265 | c1ccc2nc(COc3ccc(SCCCc4nnn[nH]4)cc3)ccc2c1 |
CHEMBL18348 | COc1ccc([C@@H]2Sc3ccccc3N(CCO)C[C@@H]2O)cc1 |
CHEMBL18349 | CC[S+]([O-])c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 |
CHEMBL18350 | COc1ccc(-c2[nH]c(S(=O)(=O)C(F)(F)C(F)F)nc2-c2ccc(F)cc2)cc1 |
CHEMBL18013 | FC(F)C(F)(F)Sc1nc(-c2ccc(C(F)(F)F)cc2)c(-c2ccccc2)[nH]1 |
CHEMBL4543540 | CN(c1cccc2c1CN(c1nc(Nc3ccc(Nc4ccccc4)cc3)ncc1C(F)(F)F)C2)S(C)(=O)=O |
CHEMBL4543541 | COc1ccc(-c2c(O)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1 |
CHEMBL4543542 | C=C/[N+]([O-])=N/CCCCCCCC(=O)CCCCCCC(C)C |
CHEMBL4543543 | O=c1ccn([C@@H]2O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]2(O)CF)c(=O)[nH]1 |
CHEMBL4543544 | CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)Nc1ccc(C)cc1 |
CHEMBL4543545 | O=C1C=CC(=O)N1c1cccc(Cl)c1Cl |
CHEMBL4543546 | NC(=S)c1cccc(-c2cn(CCCC(F)(F)F)c3cc(N)ccc23)n1 |
CHEMBL4543547 | CN(Cc1cccc(O)c1)C(=O)c1cc[nH]n1 |
CHEMBL18014 | CCCCCCC(C(C)O)n1cnc(CO)c1 |
CHEMBL18106 | NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccco2)cc1Oc1ccccc1.[K+] |
CHEMBL18107 | CN(c1ccccc1)c1cc(NCc2ccco2)c(S(=O)(=O)[O-])cc1S(N)(=O)=O.[K+] |
CHEMBL18031 | C[C@@H]1OCC[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 |
CHEMBL18032 | O=S1NC(Cc2coc3c(Cl)cccc23)=NO1 |
CHEMBL18034 | c1cc2c(cc1COCCCCCCNCCSSCCNCCCCCCOCc1ccc3c(c1)OCO3)OCO2 |
CHEMBL18035 | CN(Cc1ccccc1)S(=O)(=O)N[C@@H](CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.O=C(O)C(F)(F)F |
CHEMBL18036 | Cc1cccc(C)c1CCC(=O)N[C@H](Cc1ccccc1)[C@H](O)C[C@@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)N1CCCNC1=O |
CHEMBL18128 | c1nc(CN2CCCNCCNCCCNCC2)cnc1CN1CCCNCCNCCCNCC1 |
CHEMBL18129 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)NO |
CHEMBL18332 | COc1ccc(-c2nc(/N=C(\N)N(C)C)sc2-c2ccc(OC)cc2)cc1 |
CHEMBL18333 | Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@H](Cc4ccc5[nH]ccc5c4)C(=O)O)CCCC3)cc2)c1 |
CHEMBL18334 | COC[C@H]1CN(n2cccc2)C(=O)O1 |
CHEMBL18335 | COc1ccc(-c2nc(SC[S+](C)[O-])[nH]c2-c2ccc(OC)cc2)cc1 |
CHEMBL18412 | COc1ccc(C2Sc3ccccc3-n3c(CNc4ccc(F)cc4)ccc32)cc1 |
CHEMBL18269 | COc1cccc(-c2nc(S(=O)(=O)C(F)(F)C(F)F)[nH]c2-c2cccc(OC)c2)c1 |
CHEMBL18270 | CN1CC=C(c2cccnc2)CC1 |
CHEMBL18352 | CC(C)NCCC(=O)Nc1cccc2c1CN(C)CC2c1ccccc1 |
CHEMBL18353 | CCOC(=O)Nc1cccc2c1CN(C)CC2c1ccc(F)cc1 |
CHEMBL18108 | c1ccc(COc2ccc(OCCCc3nnn[nH]3)cc2OCc2ccc3ccccc3n2)cc1 |
CHEMBL18109 | FC(F)(F)c1ccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)nn2)cc1 |
CHEMBL18110 | CO/N=C(/F)C1=CCCN(C)C1 |
CHEMBL18199 | COC(=O)OC1CCn2c3c(c(COC(N)=O)c21)C(=O)C(OC)=C(C)C3=O |
CHEMBL18200 | Cc1cccc(-c2nc(N(C(N)=O)c3c(F)cccc3F)c3ncn(C)c3n2)c1 |
CHEMBL18130 | CC1(c2ccc(F)cc2)OC(/C=C/c2ccsc2)=CC1=O |
CHEMBL18131 | CCCCCCC(C(C)O)n1cnc(C(=N)N)c1N |
CHEMBL18132 | O=C(O)c1ccccc1Nc1cccc(OCc2ccc3ccccc3n2)c1 |
CHEMBL18488 | Cc1ccc(Cl)cc1-c1n[nH]c(-c2ccccc2)n1 |
CHEMBL18489 | O=C1c2[nH]nnc2N(Cc2ccc(F)cc2)C2=NCCN12 |
CHEMBL3310184 | COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F |
CHEMBL18413 | c1cc(OCc2ccc3ccccc3n2)cc(OCc2ccccc2-c2nn[nH]n2)c1 |
CHEMBL18415 | CCOC(=O)COc1cc(OCC)cc2oc(-c3ccc(OCC)c(OCC)c3)c(OCC)c(=O)c12 |
CHEMBL18416 | CC(=O)N(CCC(=O)O)C(C)=O |
CHEMBL18438 | C=CCOc1cccc(-c2nc(-c3ccccc3C)n[nH]2)c1 |
CHEMBL18439 | C[C@H](Nc1ccc(P(=O)(O)O)cc1)C(=O)O |
CHEMBL18440 | Cc1ccccc1-c1n[nH]c(-c2ccc(F)cc2)n1 |
CHEMBL18522 | CCCCNC(=O)Nc1cccc2c1CN(C)CC2c1ccc(Cl)cc1 |
CHEMBL18523 | CCCCNC(=O)Nc1cccc2c1CN(C)CC2c1ccccc1 |
CHEMBL1163495 | CC(C)=CCOc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
CHEMBL18201 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)=N\NC(N)=O |
CHEMBL18202 | Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@H](Cc4ccc(O)cc4)C(=O)O)CCCC3)cc2)c1 |
CHEMBL18490 | CCOC(=O)CCCOc1ccc(OCc2ccc3ccccc3n2)cc1 |
CHEMBL18491 | CC(/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1)c1ccc(F)cc1 |
CHEMBL18492 | Cc1c(C)c2ccc(OS(C)(=O)=O)cc2oc1=O |
CHEMBL18493 | Cc1cn(C2CSC(CO)(CO)O2)c(=O)[nH]c1=O |
CHEMBL4543415 | O=C1c2ccc(F)cc2C(=O)N1Cc1ccno1 |
CHEMBL4543416 | CN(C)c1ccc(C#Cc2ccc(C(=O)N3C[C@@H](O)C[C@H]3C(=O)NO)cc2)cc1 |
CHEMBL4543417 | CN1c2ccc(F)cc2C(=O)N2CCn3c(cc4cc(Br)ccc43)C21 |
CHEMBL4543418 | Cc1cccc(-c2nc(CSc3nc4ccccc4n4c(C(C)C)nnc34)c(C)o2)c1 |
CHEMBL4543419 | O=C(N/N=C/c1ccc(Cl)cc1)c1n[nH]c2c1Cc1ccccc1-2 |
CHEMBL18223 | c1cc(OCCCc2nnn[nH]2)cc(OCc2ccc3ccccc3c2)c1 |
CHEMBL18506 | N#CCCCOc1ccc(OCc2cccc(Cl)c2)cc1 |
CHEMBL18507 | COc1ccc(-c2nc(/N=C(\N)N3CCOCC3)sc2-c2ccc(OC)cc2)cc1 |
CHEMBL18508 | COc1ccc(-c2nc(C3=CCN(C)CC3)sc2-c2ccc(OC)cc2)cc1 |
CHEMBL18245 | CC(C)(Cc1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1)C(=O)O |
CHEMBL18246 | C=C(C)[C@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1I)C[C@]1(O)C(=O)C(C)=C[C@H]14)O2 |
CHEMBL18524 | CC(C)CCCc1nc2c([nH]1)N1C[C@@H](C(C)C)N=C1N(C)C2=O |
CHEMBL18525 | COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc1cccc(Cl)c1Cl |
CHEMBL18266 | O=C(CCc1ccc(O)c(O)c1)NCCc1ccc(O)c(O)c1 |
CHEMBL18267 | O=C1c2[nH]cnc2N(Cc2ccc(Cl)cc2)C2=NCCN12 |
CHEMBL18268 | CCC(c1cccc(O)c1)C(CC)c1cccc(O)c1 |
CHEMBL3310367 | CCCn1c(=O)c2c3c(cnc2n(CCC)c1=O)C(=O)C1=C(C3=O)C2CCC1C2 |
CHEMBL17922 | CCCCC/C=C\C/C=C\C/C=C\C=C\C1CCCC(=O)N1 |
CHEMBL18224 | O=S1(=O)c2cccc3cccc(c23)N1CCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1 |
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