chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL20074 | Brc1cccc(Br)c1N(CC1CCC1)C1=NCCN1 |
CHEMBL20075 | Clc1cc2nc(C3CCNCC3)n(CCCCCCn3c(C4CCNCC4)nc4cc(Cl)c(Cl)cc43)c2cc1Cl |
CHEMBL20076 | CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(Oc2ccccc2F)cc13 |
CHEMBL20077 | CCCCc1ccc2c(c1)c(OC)cc1nc(C(=O)c3ccccc3)cn12 |
CHEMBL4434830 | Nc1ncnn2c(-c3cccc(C(=O)N4CCCC4)c3)cc(-c3ccnn3C3CCOCC3)c12 |
CHEMBL20162 | COc1c(C)cc(N)c(C[S+]([O-])c2nc3ccccc3[nH]2)c1C |
CHEMBL19825 | CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)SC1CCCC1)C(C)C)Cc1ccccc1 |
CHEMBL19914 | Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c(-c3ccccc3)nc2n1 |
CHEMBL19915 | CC(C)N(C1=NCCN1)c1c(Br)cccc1Br |
CHEMBL19916 | CC(C)C(=O)C1=C(O)C(C)(C)C(O)=C(C(=O)C(C)C)C1=O |
CHEMBL19840 | O=C(Cn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21)N/N=C/c1ccc[nH]1 |
CHEMBL19841 | CC(Cc1cccc(C(F)(F)F)c1)NCCCc1ccccc1 |
CHEMBL19842 | COc1cc2c(c3ccccc3n2C)c2c(NCCCO)nccc12 |
CHEMBL19843 | CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO)c1ccccc1 |
CHEMBL19938 | Cn1c(C(=O)Nc2ccccc2)cc2cc(O)ccc21 |
CHEMBL19776 | CCOC(=O)Cc1nc(-c2ccc(Cl)cc2)oc1-c1ccoc1 |
CHEMBL19777 | COc1ccc2[nH]c3c(C)c4ccnc(NCCCN5CCN(CCCN)CC5)c4cc3c2c1 |
CHEMBL19779 | C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](CC(C)C)C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL19863 | CC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1 |
CHEMBL19864 | C=C(OCC)c1ncnc2c1nc(Cl)n2Cc1ccccc1 |
CHEMBL20163 | Cc1nnc2n1-c1sc(C#CCOc3ccccc3)cc1C(c1ccccc1Cl)=NC2 |
CHEMBL20164 | c1cc(OCC2CC2)nc(N2CCNCC2)c1 |
CHEMBL20165 | Cc1cn(C2CC(O)C(CNC(=O)CC3(C)CC(O)CN3)O2)c(=O)[nH]c1=O |
CHEMBL20166 | c1ccc(CCCNCCCc2ccccc2)cc1 |
CHEMBL20167 | Cc1cccc2c(CCN(C)C)c[nH]c12 |
CHEMBL3310734 | Cc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3sccc3n2)cc1 |
CHEMBL19917 | O=c1c2ccccc2c2ccccc2n1CC#Cc1cc2c(s1)-n1c(CO)nnc1CN=C2c1ccccc1Cl |
CHEMBL19918 | CCCC/N=c1\c(O)c(O)\c1=N/Cc1ccc(C#N)cc1 |
CHEMBL20009 | CC(c1nc2cc(Cl)ccc2s1)n1nc(CC(=O)O)c2ccccc2c1=O |
CHEMBL20013 | Brc1cccc(Br)c1N(CC1CC1)C1=NCCCN1 |
CHEMBL19940 | Nc1ncc2ncn(Cc3ccccc3)c2n1 |
CHEMBL19942 | CNc1ccc(C(=O)NC(C)c2ccccc2)cc1 |
CHEMBL19943 | Oc1cccc(N2CCNCC2)n1 |
CHEMBL19944 | Cc1ccc(CC2C(c3ccc(C)cc3)C[C@H]3CCC2N3C)cc1 |
CHEMBL4434847 | CC(C)c1c(Oc2ccccc2)[nH]c2c(C#N)cnn2c1=O |
CHEMBL4434848 | Cc1ccc(S(=O)(=O)N2[C@H](c3ccccc3F)CC=C(C(=O)O)[C@@H]2c2ccc(Br)cc2)cc1 |
CHEMBL20030 | CC(NC(=O)c1ccccc1)c1ccccc1 |
CHEMBL19865 | Clc1nc(/C=C/c2ccccc2)nc2c1ncn2Cc1ccccc1 |
CHEMBL19868 | O=Nc1ccc(N(CCCl)CCCl)cc1 |
CHEMBL19962 | CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccc(O)cc4c3cc12 |
CHEMBL20233 | O=c1[nH]c(=O)n([C@@H]2C(F)[C@H](CO)C2CO)cc1/C=C/I |
CHEMBL20234 | CC(C)NCC(O)C(C)Oc1ccc2ccccc2c1 |
CHEMBL20237 | O=C(CSc1nc2ccccc2s1)NCC1CCCN(Cc2ccncc2)C1 |
CHEMBL20238 | CC(C)[C@H](NC(=O)C(Cc1ccccc1)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)(C)C)C(=O)O)C(C)C |
CHEMBL20239 | CCOC(=O)/C=C/[C@H](CN1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |
CHEMBL20431 | OC1CN(C2CCCCC2O)CCC1c1ccccc1 |
CHEMBL20432 | Fc1ccc(CN2CC=C(CCOC(c3ccccc3)c3ccccc3)CC2)cc1 |
CHEMBL20433 | COc1ccc2c(c1)OCC1c3cc(CC=C(C)C)c(OCc4ccccc4)cc3OC21 |
CHEMBL20434 | OB(O)CCc1cccc2ccccc12 |
CHEMBL20519 | CCOC(=O)N1Cc2c(OC)nc3nc(C(=O)c4ccccc4)cn3c2C1 |
CHEMBL20192 | O=C(COc1ccccc1)OCn1oc(=O)c2ccccc21 |
CHEMBL20193 | C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CS)C(=O)O |
CHEMBL20281 | Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1 |
CHEMBL20282 | COC(COCCCCCCCCCCC(O)c1ccccc1)COP(=O)([O-])OCC[N+](C)(C)C |
CHEMBL20283 | Nc1nc(O)c2ncn(COCCP(=O)(O)O)c2n1 |
CHEMBL20213 | COCC(=O)O[C@@H]1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=O |
CHEMBL20214 | CCCc1c(OC)nc2nc(C(=O)c3ccccc3)cn2c1CC |
CHEMBL20301 | Cc1ccccc1-n1c(=O)c(F)cn(C2OC(=O)c3ccccc32)c1=O |
CHEMBL20302 | C[C@@H](Cc1ccccc1)N(C)CCc1ccccc1 |
CHEMBL20303 | CCCC[C@H](CC1(C[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)CO1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC |
CHEMBL20323 | Cc1nnc2n1-c1sc(C#CCN3C(=O)CCc4ccc(Cl)cc43)cc1C(c1ccccc1Cl)=NC2 |
CHEMBL20324 | CCCC1(CCC(=O)O)Cc2cc(OCc3ccccc3)c(OCc3ccccc3)cc2C1=O |
CHEMBL20325 | O=C1c2ccccc2C(=O)N1CC#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1nncn1-2 |
CHEMBL20520 | N=C(N)N1CCCC(C(=O)O)C1 |
CHEMBL20521 | CN(C1=NCCN1)c1c(Br)cccc1Br |
CHEMBL20522 | CCCCCC(O)CCCCCCCCCCCOCC(COCCCCC[N+](C)(C)C)OC.[Br-] |
CHEMBL20523 | CCCCCCCCCCCCCCCCCOCC(COCCCCC[N+](C)(C)C)OC.[Br-] |
CHEMBL20606 | CCCCCCCCS(=O)(=O)n1cnc2c1c(=O)n(CCCC)c(=O)n2CCCC |
CHEMBL20285 | CC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1cccnc1 |
CHEMBL20364 | Cc1ccc2[nH]c([S+]([O-])Cc3ccccc3N)nc2c1 |
CHEMBL20365 | Cc1ccc2nc(Cn3nc(CC(=O)O)c4ccccc4c3=O)sc2c1F |
CHEMBL20366 | COC(=O)[C@@H]1C(/C=N/C2CCCCC2)=Cc2cc3c(cc2C1c1cc(OC)c(OC)c(OC)c1)OCO3 |
CHEMBL20304 | Cc1cccc2c(CC(=O)O)nn(Cc3nc4c(ccc5ccccc54)s3)c(=O)c12 |
CHEMBL20305 | CC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccccn1 |
CHEMBL20306 | O=C(O)Cc1nn(Cc2nc3cc(F)c(F)cc3s2)c(=O)c2ccccc12 |
CHEMBL20387 | COc1ccc(C(Cc2ccc(Cl)cc2Cl)n2ccnc2)cc1 |
CHEMBL20388 | COc1ccc(C(Cc2ccc(Cl)cc2)n2cnnc2)cc1 |
CHEMBL20681 | COc1ccc(Nc2c3c(nc(N)n4nc(-c5ccco5)nc34)nn2C)cc1 |
CHEMBL20682 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCC(=O)O)C[C@@H]3OC1CC(NC(=O)C(F)(F)F)C(O)C(C)O1 |
CHEMBL20684 | COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(O)cc2)cc1 |
CHEMBL20685 | O=C1NC(=O)C2(CN(Cc3nc4ccccc4s3)c3ccc(Cl)cc32)N1 |
CHEMBL20686 | Ic1ccc(CCCOCCCc2c[nH]cn2)cc1 |
CHEMBL20607 | CN(C)/C=N/c1nc2ccnc(-c3cccc(C(F)(F)F)c3)n2n1 |
CHEMBL20608 | CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C4CC[C@H](C(C)C(=O)NCCCN(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@]4(C)CCC32)C1 |
CHEMBL4434950 | CCCC(=O)OCSc1ccccc1C(=O)N(C)CC(N)=O |
CHEMBL20610 | CCc1c(Sc2cc(C)cc(C)c2)n(CCCCC(=O)NCCCCCCCCCCCCNc2ccn(C3CCC(CO)O3)c(=O)n2)c(=O)[nH]c1=O |
CHEMBL20612 | O=C(CSc1nc2ccccc2s1)NC1CCN(Cc2cccc(Cl)c2)CC1 |
CHEMBL20696 | CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)CNC(=O)Cc1ccccc1)C(=O)Nc1ccccc1 |
CHEMBL20367 | CC1(C(=O)NCCCCN2CCN(c3ccc(Cl)cc3)CC2)CCCCC1 |
CHEMBL20368 | CC1(C)N=C(N)N=C(N)N1c1cccc(CNc2cc(C(N)=O)cc(C(N)=O)c2)c1 |
CHEMBL20102 | CSCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
CHEMBL20103 | COC(=O)[C@@H]1C(/C=N/c2cncnc2N)=Cc2cc3c(cc2C1c1cc(OC)c(OC)c(OC)c1)OCO3 |
CHEMBL20389 | Nc1nc2ccnc(-c3cccc(C(F)(F)F)c3)n2n1 |
CHEMBL20390 | Cc1cc(C(=O)Nc2ccc(C(=N)N3CCCCC3)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1 |
CHEMBL20391 | Cc1cc(C(=O)Nc2ccc(C3=NCCN3C)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1 |
CHEMBL20123 | C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1)C(=O)O |
CHEMBL20413 | Cc1cc(C(=O)Nc2ccc(N3CCNCCC3=O)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1 |
CHEMBL20414 | COc1ccc(Oc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(C)CC4)cc1 |
CHEMBL20415 | CCCCCN(C1=NCCN1)c1c(Br)cccc1Br |
CHEMBL20417 | COC(=O)Nc1ccc2[nH]c(C(=O)N3C[C@@H](CBr)c4c3cc(OC(=O)N(C)C)c3c4C(=O)[C@](C)(C(=O)OC)N3)cc2c1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.