chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4289886 | FC(F)(F)c1ccc(CSc2nnc3ccc(-c4ccccn4)nn23)cc1 |
CHEMBL4289887 | O=C(O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-] |
CHEMBL4289888 | Cc1cc(=O)c(O)c(C(O)c2ccc(C#Cc3ccccc3)cc2)o1 |
CHEMBL4289889 | CN1CC(=O)N2[C@H](c3ccco3)c3[nH]c4ccccc4c3C[C@@H]2C1=O |
CHEMBL4289890 | CCCc1cn(CC=C(C)C)nn1 |
CHEMBL4289975 | CCNC(=O)N1[C@H](c2ccc(CC)s2)c2[nH]c3ccccc3c2C[C@@H]1C(=O)OC |
CHEMBL4289976 | NC(=O)c1c(F)ccc(OCc2cc(-c3ccc(Cl)c(Cl)c3)no2)c1F |
CHEMBL4289977 | FC1(F)CCC(Nc2nc(NC3CCN(c4ccccn4)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1 |
CHEMBL4289978 | Clc1ccc(-c2nc3ccc(Oc4ccccc4)cn3c2CN2CCOCC2)cc1 |
CHEMBL4289979 | CCc1cc(-n2ccnc2)ccc1-c1ccc(-c2nnn[nH]2)cc1F |
CHEMBL4290061 | COc1ccc2c(=O)c(-c3cc(-c4ccc(O)cc4)nn3C)coc2c1 |
CHEMBL4290062 | CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2C3CC2CN(C)C3)cn1 |
CHEMBL4290063 | COc1ccc(-c2nc(NCc3ccc(C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1OC |
CHEMBL4290064 | CCCCCc1n[nH]c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2 |
CHEMBL4290065 | CCCC1CC(=O)c2ccccc2N1 |
CHEMBL4290152 | COc1ccc(F)c(-c2nc(N[C@H](C)C3CC3)nc(N[C@H](C)C3CC3)n2)c1 |
CHEMBL4290153 | CC1CCC(CN2C(=S)N(CCCC[C@H]3CNC(CCCc4ccccc4)=N3)C[C@H]2c2ccccc2)CC1 |
CHEMBL4290154 | CC(C)=CCCC(=O)[C@]1(/C=C/C(C)C)C[C@H](CC=C(C)C)C(C)(C)[C@H](C(=O)c2ccccc2)C1=O |
CHEMBL4290155 | CN(CC(O)Cn1c2ccc(F)cc2c2c(F)cccc21)S(C)(=O)=O |
CHEMBL4290156 | O=C(O)c1ccc(N(Cc2cccs2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1 |
CHEMBL4290238 | COc1ccc(CCNC(=O)NC(=O)c2cccc(-c3ccccc3)c2)cc1 |
CHEMBL4290239 | O/N=C1\CCCC(c2ccc(O)cc2)CC1 |
CHEMBL4290240 | Nc1nc2oc3cc(CCC4CCCC4)ccc3c(=O)c2cc1C(=O)O |
CHEMBL4290241 | CC(O)(CN1CCCNS1(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21 |
CHEMBL4290242 | CC(C)c1cc2c(cc1OC(=O)c1ccccc1)[C@@]1(C)CCC[C@@](C)(CNC(=O)c3ccccc3)[C@@H]1CC2 |
CHEMBL4290243 | O=c1cc(-c2ccccc2)oc2cc(OCCOCCOCCn3cc(-c4ccc(-c5cn(CCOCCOCCOc6ccc7c(=O)cc(-c8ccccc8)oc7c6)nn5)cc4)nn3)ccc12 |
CHEMBL4290323 | Cc1ccc(Oc2c(/C=N\OCc3c(Cl)c(-c4ccc(F)cc4)nn3C)c(C)nn2C)cc1 |
CHEMBL4290324 | CCCN(C)Cc1ncccc1O |
CHEMBL4290325 | C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(OC(C)=O)c1 |
CHEMBL4290326 | O=C(Nc1ccc(OC(F)(F)F)cc1)c1c(-c2ccccc2)c2ccccc2n(Cc2ccccc2)c1=O |
CHEMBL4290327 | O=S1(=O)CCCN1CC(O)Cn1c2ccc(F)cc2c2ccc(F)cc21 |
CHEMBL4290421 | CCC(CC)Oc1cccc(CN[C@H]2CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]2NC(C)=O)c1 |
CHEMBL4290422 | Cc1cccc(N2CCN(CCCC(=O)c3cc4c5c(c3)CCC(=O)N5CCC4)CC2)c1C |
CHEMBL4290423 | CCOC(=O)CN(C)CC#Cc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1 |
CHEMBL4290424 | Cc1cccc(Cl)c1OCCCCN[C@H]1CC[C@H](O)CC1 |
CHEMBL4290425 | N[C@@H]1C[C@H]1[C@@H](O)C(=O)O |
CHEMBL4290507 | N#CC1=CC2(c3ccccc3Nc3ccccc32)N(/N=C/c2ccccc2)C1=O |
CHEMBL4290508 | COC(=O)/C(C#N)=C1\SCC(=O)N1c1ccc(C(C)(C)C)cc1 |
CHEMBL4290509 | O=C(Nc1cccc(F)c1)Nc1nccnc1OCc1cccc(Cl)c1 |
CHEMBL4290510 | O=C(/C=C/c1ccc(Cl)cc1)/C=C/c1ccc(Oc2cc(=O)oc3ccccc23)cc1 |
CHEMBL4290585 | CCC(Nc1nc(N[C@H](CC)CO)nc(Oc2c(F)c(F)c(F)c(F)c2F)n1)c1cccc(F)c1 |
CHEMBL4290586 | Cc1ccc([C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2O)cc1Cc1cc2c(s1)CCN(C#N)C2 |
CHEMBL4290587 | Cl.Nc1nc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2n1CCCc1ccccc1 |
CHEMBL4290673 | N#CCC(=O)N/N=C/c1c[nH]c2ccc(Br)cc12 |
CHEMBL4290674 | OC1CCCc2nc(Nc3ccc(F)cc3)sc21 |
CHEMBL4290675 | O=C(Nc1ccncc1)Nc1ccnc(Cl)c1 |
CHEMBL4290676 | CCCCn1c(C(=O)/C=C/c2ccc(Cl)cc2)nc2ccccc21 |
CHEMBL4290677 | CCc1cccc(NC(=O)CC2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1 |
CHEMBL4290763 | CC(C)N1CCN(CCCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1 |
CHEMBL4290764 | COc1ccc(S(=O)(=O)Nc2cncc(C(=O)O)c2)c2ccccc12 |
CHEMBL4290765 | COc1cc(CN2CC(=O)Nc3cc(C(=O)O)ccc32)cc(OC)c1OC |
CHEMBL4290766 | COc1ccc(/C=C/S(=O)(=O)c2cc(OC)c(OC)c(OC)c2)cc1 |
CHEMBL4290863 | CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC(C)c3cnn(-c4ccc(F)cc4)c3C)ccc21 |
CHEMBL4290864 | CC(C)(c1ccc(Cl)cc1)c1cc(O)n(-c2cc(C(=O)O)ccn2)n1 |
CHEMBL4290865 | CCNC(=O)CCNC(=O)c1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1 |
CHEMBL4290866 | CNC(=O)c1cccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)c1 |
CHEMBL4290954 | Cc1ncc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(CC3CC3)c2=O)s1 |
CHEMBL4290955 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)Cc2ccc(C)cc2)[C@H]1NC(C)=O |
CHEMBL4290956 | CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1cc(C(C)(C)C)ccc1O |
CHEMBL4290957 | CN(c1ncnc2[nH]ccc12)[C@@H]1CN(C(=O)CC#N)CC12CC2 |
CHEMBL4291046 | CCN(CC)CCOC(=O)/C=C/c1ccc2oc(C(=O)Nc3ccc(Cl)cc3)cc(=O)c2c1 |
CHEMBL4291047 | C=C(C)[C@@H]1CC=C(Cn2cc(COc3ccccc3C3NC(=O)NC(C)=C3C(C)=O)nn2)CC1 |
CHEMBL4291048 | OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1 |
CHEMBL4291049 | CC(=O)OC[C@@]1(C)[C@@H](OC(C)=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@H]3[C@](C(=O)OCC(=O)N/N=C/c4ccc(C)cc4)(CC[C@@H](C)[C@@]3(C)O)CC[C@]21C |
CHEMBL4291050 | COc1cc(Cn2cc(C(=O)c3cccnc3Nc3ccc(F)cc3)nn2)cc(OC)c1 |
CHEMBL4291134 | O=C1CNCC(C(=O)NCCn2nc(-c3ccccc3)ccc2=O)N1 |
CHEMBL4291135 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCONC(=N)N)NC(=O)OCc1ccccc1)c1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F |
CHEMBL4291136 | O/N=C1/CC2CC3CC(C2)CC1C3 |
CHEMBL4291137 | CCOC(=O)/C=C/c1ccc(OC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](OC(=O)[C@@H](N)CC[Se]C)C(C)(C)[C@@H]6CC[C@]54C)[C@H]3C2)c(OC)c1.Cl |
CHEMBL4291138 | Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1-c1ccc(N(C)C)cc1 |
CHEMBL4291139 | Cc1cc(-c2cccc(Cc3cc(=O)n(O)c(=O)[nH]3)c2)ccc1F |
CHEMBL4291227 | COc1cc(C(=O)c2cnn(-c3ccccc3C)c2)cc(OC)c1OC |
CHEMBL4291228 | CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(CC)s3)N2C1=O |
CHEMBL4291229 | Cn1nc(-c2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)cc2)c2c(N)ncnc21 |
CHEMBL4291230 | COc1cc(OC)c(C2=C(c3ccc(OC)c(OC)c3OC)COC2=O)c(OC)c1 |
CHEMBL4291309 | Cc1nccn1CCNC(=O)/C=C/c1cn(-c2ccc(S(C)(=O)=O)cc2)nc1-c1cccnc1 |
CHEMBL4291310 | CCc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C)CC(=O)N32)o1 |
CHEMBL4291311 | Cl.O=C(CCCN1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2c1 |
CHEMBL4291389 | O=C1CCc2cc(CCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3 |
CHEMBL4291390 | COc1ccc2c(c1)-c1n[nH]c(/C=C3\C(=O)Nc4cc(Br)ccc43)c1C2 |
CHEMBL4291391 | COc1cc2c(N3CCN(C(=O)C4CCCC4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1 |
CHEMBL4291392 | COc1cc(/C=C/C(=O)c2cc3cccn3c(C(=O)c3ccco3)c2C)cc(OC)c1 |
CHEMBL4291393 | CNC1=C(c2cn(C)c3ccccc23)C(=O)N(C)C1=O |
CHEMBL4291478 | O=C(CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1ccccc1)NC1CCCCC1 |
CHEMBL4291479 | N.Nc1nc2c(cnn2CCCc2ccc(OCc3ccc(S(=O)(=O)O)cc3)cc2)c2nc(-c3ccco3)nn12 |
CHEMBL4291480 | COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(C(=O)c3ccc(F)cc3)CC2)c1 |
CHEMBL4291481 | COc1ccc(-c2cc(/C=C/C(=O)c3ccc(Cl)cc3)nc3cc(-c4ccccc4)nn23)cc1OC |
CHEMBL4291482 | COc1cc(C2CC(c3c(C)[n+]([O-])c4ccc(C)cc4[n+]3[O-])=NN2)cc(OC)c1OC |
CHEMBL4291483 | COc1ccc2c(c1)CCOC21CCN(Cc2ccc3c(c2)OCCO3)CC1 |
CHEMBL4291484 | CCCCC(C)/C=C(C)/C=C(\C)C(=O)Nc1cc(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)c(O)cc1O |
CHEMBL4291557 | CC1(C)CC(=O)C(=CNc2ccc(F)cc2F)C(=O)C1 |
CHEMBL4291558 | O=S(=O)(c1ccc2c(c1)OCO2)N1CCO[C@H](c2ccccc2)C1 |
CHEMBL4291559 | CCCC12CC3CC(N)(C1)CC(CO[N+](=O)[O-])(C3)C2 |
CHEMBL4291560 | CNc1cc(=O)n(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)cn1 |
CHEMBL4291638 | O=C(Nc1cc(Nc2cccc(Cl)c2)ncn1)c1ccccc1 |
CHEMBL4291639 | COc1cc2c(N3CCN(C(=O)N(C)C)CC3)nc(N(C)C)nc2cc1OC1CCCC1 |
CHEMBL4291640 | O=C(c1cccs1)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4ccccc4)cn23)CC1 |
CHEMBL4291641 | COc1cc(C(=O)N[C@@H]2CCc3ccc(-c4cn5c(n4)CCC5)cc32)cc(OC)c1C |
CHEMBL4291642 | Cc1ccc(C2=C(c3ccc(Cl)c(Cl)c3)C(=O)OC2)cc1 |
CHEMBL4291727 | Cn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2cc(NC(=O)c3cccc(C#N)c3)ccc21 |
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