chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4293938 | O=c1cc(-c2ccccc2)oc2cc(OCCOCc3cn(CCOCCOc4cccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)c4)nn3)ccc12 |
CHEMBL4293939 | O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2cc(Cl)c(Cl)cc2Cl)[C@H]1c1ccccc1 |
CHEMBL4293940 | COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cc5c([nH]c6ccccc65)c(-c5ccc(Cl)cc5)n3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC |
CHEMBL4294013 | COc1ccc2cc1Oc1ccc(cc1)CCc1cn(nn1)CC2 |
CHEMBL4294014 | COc1cc2c(cc1C(=O)Nc1ccccc1OC(F)(F)F)CC[C@H]1C(C)(C)C(=O)C(C#N)=C[C@]21C |
CHEMBL4294015 | CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(F)c(F)c1F |
CHEMBL4294016 | Oc1ccc2ccccc2c1-c1c[nH]c2ccc(F)cc12 |
CHEMBL4294017 | COc1ccc(N2CCN(C(=S)SCc3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1 |
CHEMBL4294018 | CCOC(=O)Nc1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C |
CHEMBL4294019 | COc1ccccc1COC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 |
CHEMBL4294020 | COc1ccc(C(=O)/C=C/c2cc3c([nH]c4ccccc43)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1 |
CHEMBL4294091 | O=C1NC(=S)S/C1=C\c1ccc(OCN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1 |
CHEMBL4294092 | CN1CCN(CC(=O)Nc2ccc(-c3ccnc(Nc4cccc(OCCCCCCC(=O)NO)c4)n3)cc2)CC1 |
CHEMBL4294093 | COc1ccc([C@H]2[C@@H](OC)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O |
CHEMBL4294094 | COc1ccc(/C=C/C(=O)Nc2cc(Nc3ccc(Cl)cc3)ncn2)cc1 |
CHEMBL4294095 | Cc1ccc(/C=C/S(=O)(=O)NC(=O)c2ccc(Cl)s2)cc1 |
CHEMBL4294096 | CCOC(=O)C1=C(N/C=N/c2ccc([N+](=O)[O-])cc2)Nc2[nH]nc(C)c2C1c1ccc(N(C)C)cc1 |
CHEMBL4294179 | Cc1coc2c3ccc4c(c3c3[nH]c(-c5ccccc5[N+](=O)[O-])nc3c12)CCCC4(C)C |
CHEMBL4294180 | Cc1cn(CCCCCCOc2ccc3ccc(=O)oc3c2)cn1 |
CHEMBL4294181 | O=c1cc(-c2ccc(OCCOCCOCCn3cc(CNc4ccccc4)nn3)cc2)oc2ccc(F)cc12 |
CHEMBL4294182 | N#C/C(=C\c1cccc2cnccc12)c1c[nH]c2ccc(Br)cc12 |
CHEMBL4294183 | COc1ccc(-c2cc(/C=C/C(=O)c3ccc(C)cc3)nc3cc(-c4ccccc4)nn23)cc1OC |
CHEMBL4294184 | Nc1oc2cnccc2c1Nc1ccc(F)c(Br)c1 |
CHEMBL4294276 | COc1cc2c(cnc3[nH]nc(C4CC4)c32)cc1-c1c(F)ccc(NS(=O)(=O)CCCF)c1F |
CHEMBL4294277 | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C... |
CHEMBL4294278 | COc1cc(C(=O)/C=C\Nc2ccc(-c3nc4cc(OC)c(OC)c(OC)c4s3)cc2)c(Br)c(OC)c1OC |
CHEMBL4294279 | COc1cc2c(cc1O)CN(CCCCNC(=O)c1ccc(O)cc1)CC2 |
CHEMBL4294280 | O=C(O)c1ccc(/C=C/S(=O)(=O)Cc2ccccc2)cc1 |
CHEMBL4294368 | CCCSc1ccc2nc(NC(=O)CCOC)sc2c1 |
CHEMBL4294369 | CN(C/C=C/C1CCCC1)Cc1ccc2c(c1)OCCO2.Cl |
CHEMBL4294370 | COc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(C(C)C)cc1 |
CHEMBL4294371 | CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(c5ncccn5)CC4)c3)cc12 |
CHEMBL4294372 | CCN(CC(=O)O)CC(=O)N1CCC[C@H]1c1cc(C(=O)Nc2ncc(F)s2)c(C)s1.Cl |
CHEMBL4294373 | O=C1/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)CC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34 |
CHEMBL4294456 | CC(=O)N[C@@]1(C)C2CC[C@@]3(C)N[C@@H](C)C1CC3C2 |
CHEMBL4294457 | CCOC(=O)c1ccc(Nc2cc(NC(=O)CCC(=O)O)ncn2)cc1 |
CHEMBL4294458 | COc1ccc2c(c1)nc(/C=C1\SC(=S)N(CC(=O)O)C1=O)n2Cc1ccc(C)cc1 |
CHEMBL4294459 | O=C(COc1ccc(C(=O)/C=C/c2ccco2)cc1)Nc1ccc2c(c1)COC2=O |
CHEMBL4294460 | COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cc5c([nH]c6ccccc65)c(-c5cccc6ccccc56)n3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC |
CHEMBL4294548 | O=C(Nc1ccc(F)cc1)Nc1nc2c(s1)CC(N1C(=O)c3ccccc3C1=O)CC2 |
CHEMBL4294549 | CC1(c2cccc3ccccc23)NC(=O)N(CC(O)CN2CCN(c3ccccc3C#N)CC2)C1=O |
CHEMBL4294550 | Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3c4ccccc4-c4sc(C(=O)Nc5c(F)cccc5F)cc4CC3C)cc2)c1 |
CHEMBL4294551 | CSc1ncc2c(n1)Nc1n[nH]c(C)c1N=C2c1ccc(C)cc1 |
CHEMBL4294552 | Cn1c(=O)n(Cc2ccncc2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 |
CHEMBL4294553 | CC1(C)CC=C(c2cc(C(C)(C)N3CCCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.O=C(O)C(F)(F)F |
CHEMBL4294554 | O=C(c1ccccc1I)C(Cl)Cl |
CHEMBL4294634 | CCC(CC)O[C@@H]1C=C(C(=O)N[C@H](CC(C)C)C(=O)O)C[C@H](N)[C@H]1NC(C)=O |
CHEMBL4294635 | CC(C)(C)c1cc(C(=O)CNC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O |
CHEMBL4294636 | CC1(CSc2cccc(C(=O)NCc3cccs3)c2)NC(=O)NC1=O |
CHEMBL4294637 | CN(C(=O)c1ccc(OCc2ccccc2)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1 |
CHEMBL4294638 | N#Cc1cccc(C(=O)N2CCN(Cc3c(-c4ccccc4)nc4ccc(-c5ccccc5)cn34)CC2)c1 |
CHEMBL4294639 | CCOc1ccccc1CCn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1 |
CHEMBL4294640 | Cn1c2nc3ccccc3c-2c(NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c2ccccc21 |
CHEMBL4294726 | O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(-c3ccc(F)cc3F)cc(Cl)cn12 |
CHEMBL4294727 | COc1ccccc1C(=O)N1CCN(/N=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2)CC1 |
CHEMBL4294728 | CCCCCOc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC |
CHEMBL4294729 | c1ccc(-c2ccccc2N2CCN(CCc3cc4ccccc4o3)CC2)cc1 |
CHEMBL4294730 | CCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(=O)CC |
CHEMBL4294802 | COc1cc(C(=O)/C(C#N)=N/Nc2ccc(C(F)(F)F)cc2)cc(OC)c1OC |
CHEMBL4294803 | C=C(COc1ccccc1C(=O)OCC)C12CC3CC(CC(C3)C1)C2 |
CHEMBL4294804 | O=C1C(=O)c2ccccc2C2=C1CC(c1cn(-c3ccccc3)nn1)O2 |
CHEMBL4294805 | O=C(/C=C/c1ccc(O)c(O)c1)NCCCc1cn(Cc2ccc(-c3ccc(Cn4cc(CCCNC(=O)/C=C/c5ccc(O)c(O)c5)nn4)cc3)cc2)nn1 |
CHEMBL4294806 | CCn1c(C(=O)N[C@@H](C)C(=O)O)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1 |
CHEMBL4294807 | CC(C)N(C)Cc1ncccc1O |
CHEMBL4294891 | Cc1onc(-c2ccccc2)c1-c1ccnc(N[C@@H]2CCN(S(=O)(=O)c3ccccc3)C2)n1 |
CHEMBL4294892 | CC(O)(CN(Cc1ccco1)S(C)(=O)=O)Cn1c2ccccc2c2ccccc21 |
CHEMBL4294893 | CC1(C)c2n[nH]cc2C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)OCc4ccccc4)CC[C@]3(C)CC[C@]21C |
CHEMBL4294894 | O=C(Nc1cccc(O)c1)c1cncc2nnc(-c3ccc(O)cc3)n12 |
CHEMBL4294986 | Fc1cccc(CNc2nc(Oc3c(F)c(F)c(F)c(F)c3F)nc(N3CCOCC3)n2)c1 |
CHEMBL4294987 | OC12CC3CC(C1)CC(NCc1cnc(Br)s1)(C3)C2 |
CHEMBL4294988 | CCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(OC)c(F)c2)ccc1O |
CHEMBL4294989 | Clc1cccc(N2CCN(CCCCOc3ccc4ccccc4c3)CC2)c1 |
CHEMBL4295073 | Cc1cc(OCCCN2CCN(c3ccncc3)CC2)c2c(C)cc(=O)oc2c1 |
CHEMBL4295074 | CCn1c(C(=O)N[C@H](C(=O)O)C(C)C)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1 |
CHEMBL4295075 | C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCNC(=O)C(N)CCCCN=C(N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O |
CHEMBL4295076 | O=C(c1ccc(-c2ccccc2O)s1)c1cc(F)c(F)c(O)c1F |
CHEMBL4295077 | Cc1cccc(Nc2c(N)oc3cnccc23)c1 |
CHEMBL4295078 | Cc1nc2ccccc2c(-c2ccccc2F)c1C(OC(C)(C)C)C(=O)O |
CHEMBL4295157 | COC(=O)c1ccc(C(=O)NC(=O)NCCc2ccc(OC)cc2)cc1 |
CHEMBL4295158 | O=P(O)(O)C(O)(CCCCc1ncc2ccccc2n1)P(=O)(O)O |
CHEMBL4295159 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)CC(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O |
CHEMBL4295160 | CCOC(=O)Nc1ccc(-c2cc3c(Nc4ccc(Oc5cccc(C(F)(F)F)c5)c(Cl)c4)ncnc3s2)cc1 |
CHEMBL4295161 | N#Cc1c(N)n(CC2CC2)c2ccc(Oc3ccc(NC(=O)CN)cc3)cc12 |
CHEMBL4295162 | CCCNC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCc3ccccc3)cc1CC2CC |
CHEMBL4295235 | COc1ccc(/C=C2\CCC/C(=C\c3cccc(Cl)c3Cl)C2=O)cc1OC |
CHEMBL4295236 | CC(C)(C)C(=O)Nc1[nH]c2ccc(OCc3ccccc3)cc2c1C#N |
CHEMBL4295237 | CCOC(=O)c1cnc(N2CCN(Cc3ccc(C(=O)OC)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C |
CHEMBL4295238 | CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C(=O)CN)CC4)cc3)c(F)c2)C(=O)O1 |
CHEMBL4295239 | FC1(F)CCC(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-n3ccc(C(F)(F)F)n3)n2)C1 |
CHEMBL4295240 | O=C(C1CCCC1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1 |
CHEMBL4297327 | COCCCN1CCC(c2nnc(-c3nn(C(C)C)c4ccccc34)o2)CC1 |
CHEMBL4297329 | C[C@]1(O)C[C@@](N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ccncc3-4)cc2)C1 |
CHEMBL4297330 | CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCc2cc(O)ccc2O1 |
CHEMBL4297333 | CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCC(=O)O |
CHEMBL4297336 | C[11C](=O)O |
CHEMBL4297529 | C[C@@H](O)[C@H](NC(=O)[C@H](CS(=O)(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O |
CHEMBL4297530 | CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O |
CHEMBL4297532 | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O |
CHEMBL4297538 | CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](CN2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1 |
CHEMBL4297540 | N#CCCCSC(=N)N |
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