chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL11739 | CS(=O)(=O)ON1C(=O)CC(Cc2ccccc2)C1=O |
CHEMBL11822 | O=C(O)c1ccc(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c(O)c1 |
CHEMBL3309309 | O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3cn[nH]c3-c3ccc(Cl)cc3)CC2)cc1 |
CHEMBL11845 | CCCN(CCC)C1CCc2c(ccc(O)c2O)C1 |
CHEMBL11846 | CC/C(Cc1ccccc1)=C(\c1ccccc1)c1ccc(OCN2CCCCC2)cc1 |
CHEMBL11847 | CCc1[nH]c(C(=O)OC)cc2c3cc(O)ccc3nc1-2 |
CHEMBL11782 | O=C(O)c1cc(F)cc(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1O |
CHEMBL11783 | CC(=O)SCC1CCN(CC(=O)O)C1=O |
CHEMBL11869 | C/C=C(\NC(=O)CCCC(=O)N(C)C)C(=O)O |
CHEMBL11871 | C/C(=C/C(=O)c1ccc(F)cc1)N(O)Cc1ccccc1 |
CHEMBL11872 | CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)COC1.[I-] |
CHEMBL11873 | CC(=O)N(C)C |
CHEMBL11802 | CC1(C)Oc2ccc(C#N)cc2[C@H](/N=C(/NC#N)Nc2ccc(Cl)cc2)[C@H]1O |
CHEMBL11803 | CCCN(CCC)CCc1cc(Cl)ccc1OCCc1ccccc1.O=C(O)C(=O)O |
CHEMBL11804 | Cn1nnnc1C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+] |
CHEMBL11893 | CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5cc(F)ccc45)CC3)CC2)cc1 |
CHEMBL11824 | O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2cc3ccccc3cc2O1 |
CHEMBL11825 | Cc1cc(-c2nc3ccccc3s2)ccc1N |
CHEMBL11826 | Cc1ccc(S(=O)(=O)CS(=O)(=O)C(F)(F)F)cc1 |
CHEMBL11939 | O=C1NC(=O)C(CC#Cc2ccc(F)cc2)(S(=O)(=O)c2ccc(F)cc2)S1 |
CHEMBL11940 | O=C1NC(=O)C(CC#Cc2ccc(C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)S1 |
CHEMBL4559969 | Nc1nc(-c2ccco2)nc2sc(-c3ccco3)nc12 |
CHEMBL11941 | COCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O |
CHEMBL11942 | C/C=C(\NC(=O)CCCCCNC(=O)CC)C(=O)O |
CHEMBL11943 | COc1ccc2c(c1OC)C[N+]1(C)CCc3cc4c(cc3C1C2)OCO4.[I-] |
CHEMBL11874 | CCOc1cc(OCC)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)cccc1Cl)C2=O |
CHEMBL11957 | C/C=C(\NC(=O)CCl)C(=O)O |
CHEMBL11958 | O=C1NC(=O)C(CC#Cc2ccc(Cl)cc2)(S(=O)(=O)c2ccccn2)S1 |
CHEMBL11959 | CC(=O)Nc1ccncc1 |
CHEMBL11960 | O=C(N1CCCCC1)N1CCCCC1 |
CHEMBL11894 | CCCN(CCC)CCc1ccc(OCCc2ccccc2)c(OC)c1.O=C(O)C(=O)O |
CHEMBL11895 | CC(C)(C)c1cc(C(=O)O)c(O)c(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1 |
CHEMBL11896 | CCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)C3 |
CHEMBL11983 | CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)Oc3ccccc3)ccc2O1 |
CHEMBL12173 | O=C1NC(=O)C(CC#Cc2ccc(F)c(F)c2)(S(=O)(=O)c2ccc(F)cc2)S1 |
CHEMBL12174 | CC(=N)Nc1nnc(Cc2ccccc2)s1 |
CHEMBL12175 | CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(COCC)c1 |
CHEMBL12176 | CN1Cc2ccccc2C(=O)c2ccc(CC(=O)O)cc21 |
CHEMBL12177 | Cc1sc2nc(SCCCN3CCN(c4ncccn4)CC3)n(N)c(=O)c2c1C |
CHEMBL12109 | Cc1ccc(NS(=O)(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2Cl)cc1Cl |
CHEMBL12110 | CC(=O)N(c1ccc(N2CCOCC2)nn1)n1c(C)ccc1C |
CHEMBL12111 | CCOP(=O)(OCC)C(CCC(=O)c1ccco1)P(=O)(OCC)OCC |
CHEMBL12197 | Nc1ccc(OC23CC4CC5C6CC(CC52)CC3C6C4)cc1 |
CHEMBL12198 | CC(N)C(=O)O |
CHEMBL12200 | O=NN(CCCl)C(=O)NC1CCC(=O)NC1=O |
CHEMBL12131 | Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O |
CHEMBL12132 | CC(=O)Nc1ccccn1 |
CHEMBL12133 | CN(C)CCCOc1cc(C(=O)Nc2ccc(Br)cc2)n(Cc2ccccc2)n1 |
CHEMBL12222 | CCOP(=O)(OCC)C(CCC(=O)c1ccccn1)P(=O)(OCC)OCC |
CHEMBL12223 | CC(=O)N1CCCC1=O |
CHEMBL12224 | CC(C)c1ccccc1Sc1c(O)cc(-c2cc(Cl)cc(Cl)c2)oc1=O |
CHEMBL12151 | CCc1cc2c(=O)n(N)c(SCCCN3CCN(c4ccccc4[N+](=O)[O-])CC3)nc2s1 |
CHEMBL12152 | O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2ccccc2O1 |
CHEMBL12153 | CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccc(F)cc45)CC3)CC2)cc1 |
CHEMBL12242 | O=[N+]([O-])c1cc(C(O)P(=O)(O)O)c2nc(O)c(O)nc2c1 |
CHEMBL12264 | Cc1cccc(S(=O)(=O)N(C)[C@H](C)CCN2CCC(C)CC2)c1 |
CHEMBL12267 | O=NN(CCCl)C(=O)NCCF |
CHEMBL12268 | CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5cccnc45)CC3)CC2)cc1 |
CHEMBL12269 | CCCN(CCC)C1Cc2cccc3nc(O)n(c23)C1 |
CHEMBL12201 | O=C1NC(=O)C(CC#Cc2ccc(Cl)cc2)(S(=O)(=O)c2ccc(Br)cc2)S1 |
CHEMBL12202 | CC(C)Oc1ccccc1N1CCN(CCOC(=O)CN2CCCCC2=O)CC1 |
CHEMBL12203 | CC(Cl)CN(C)CC(C)Cl |
CHEMBL12291 | CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4ccccc4F)CC3)CC2)cc1 |
CHEMBL12292 | C=CCOC(=O)C1C2C(=O)CC(c3ccc(O)cc32)C1C(=O)OCC[Si](C)(C)C |
CHEMBL12225 | O=C(O)c1ccc(O)c(C(=O)/C=C/c2ccccc2OCc2ccccc2)c1 |
CHEMBL12226 | C/C=C(\NC(=O)CC(C)CCCC(C)C)C(=O)O |
CHEMBL1163426 | CCCC1C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNc2cccc(OC)c2)=CN(CC(=O)OC(C)C)C=C1C(=O)OC(C)(C)C |
CHEMBL12315 | c1ccc2cnccc2c1 |
CHEMBL12316 | CC1(C)CCC(C)(C)c2cc(C3(C)OC3c3ccc(C(=O)O)cc3)ccc21 |
CHEMBL12317 | Nc1nc(O)c2ncn(C3CC(CO)CC3O)c2n1 |
CHEMBL12243 | Cc1[nH]c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1-c1ccccc1F |
CHEMBL12244 | O=C1NC(=O)C(CC#Cc2ccccc2)(S(=O)(=O)c2ccc(F)cc2)S1 |
CHEMBL12245 | CC(C)Cc1ccc(CSCC/N=C(\N)NCCCc2c[nH]cn2)o1 |
CHEMBL12246 | CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)C |
CHEMBL12358 | CC(=O)NCc1ccn(-c2cc3c(cc2C(F)(F)F)[nH]c(=O)c(=O)n3CC(=O)O)c1 |
CHEMBL12359 | COc1ccc(NS(=O)(=O)c2ccc3c(c2)C(n2ccccc2=O)=CC(C)(C)O3)cc1 |
CHEMBL12360 | CC1(C)CCC(C)(C)c2cc(C(=O)C(=O)c3ccc(C(=O)O)cc3)ccc21 |
CHEMBL12361 | CN(O)C(=O)/C=C/c1ccc2c(c1)Nc1ccccc1O2 |
CHEMBL12362 | CN(O)C(=O)c1ccc2c(c1)Nc1ccccc1O2 |
CHEMBL12293 | O=C(O)c1ccc(N(CCCl)CCCl)cc1 |
CHEMBL12294 | C[C@@H](N)Cc1c[nH]cn1.S=C(NC1CCCCC1)N1CCC(c2c[nH]cn2)CC1 |
CHEMBL1163428 | O=C(Nc1ccc(Br)cc1)N1CCN(C(=O)Nc2ccc(Br)cc2)CC1 |
CHEMBL12017 | C/C=C(\NC(=O)CC(C)CCOC)C(=O)O |
CHEMBL12018 | O=C(/C=C/c1cccc(/C=C/c2ccc3ccccc3n2)c1)c1cc(-c2nn[nH]n2)ccc1O |
CHEMBL12019 | CC(=O)Oc1ccc2c(C)cc(=O)oc2c1 |
CHEMBL4560016 | CCN(CCNc1nc2ccccc2[nH]1)Cc1ccccc1 |
CHEMBL4560017 | CCOc1ccc(/C=C/C2=Cc3c(sc(NC(=O)COC(=O)c4cccc(S(=O)(=O)N5CCc6ccccc65)c4)c3C#N)C(C)(C)C2)cc1 |
CHEMBL12318 | O=P(O)(O)C(Cl)(Cl)P(=O)(O)O |
CHEMBL12319 | CN1CCCNC1=O |
CHEMBL12321 | CCCCC[C@H](O)/C=C/C1C(=O)C[C@@H]2OC(=O)CCC/C=C\C[C@H]12 |
CHEMBL262396 | NCCCCCCCCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O)Oc3ccc(cc3Cl)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 |
CHEMBL12040 | O=Cc1cc2c3ccccc3nc-2c[nH]1 |
CHEMBL12042 | C[N+](C)(C)Cc1cc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)ccc1O.[I-] |
CHEMBL3309310 | Cn1ncc(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)c1-c1ccc(Cl)cc1 |
CHEMBL12334 | COc1ccc(Cl)cc1C(=O)NCCc1ccc(OC)c(S(=O)(=O)NC(=O)NC2CCCCC2)c1 |
CHEMBL4560029 | CC(C)(C)SCCN1CCOC2(CCOCC2)C1 |
CHEMBL4560030 | C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCC2)ccc1OC |
CHEMBL4560031 | CC(C)(C)NC(=O)CNC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1 |
CHEMBL4560032 | C[n+]1c(/C=C/c2cc3ccccc3[nH]2)cc(NCCN2CCCCC2)c2ccccc21.[I-] |
CHEMBL4560033 | O=c1cc(-c2cccc(Oc3cc(F)cc(F)c3)c2)[nH]c2c(-c3ccc(Cl)c(Cl)c3)c(C(F)(F)F)nn12 |
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