chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL19716 | C[C@@H](N)CC1CCCCC1 |
CHEMBL19355 | c1ccc(CCCCCNCCc2ccccc2)cc1 |
CHEMBL19356 | c1cc(OCC2CCCCC2)nc(N2CCNCC2)c1 |
CHEMBL19449 | CC(C)C(=O)c1c(C(C)C)nn2ccccc12 |
CHEMBL19450 | CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)C)C(C)C)C(C)C)C(=O)O |
CHEMBL19451 | CSc1cc2n(c1C(=O)c1ccc(OC(C)C)cc1)CCC2C(=O)O |
CHEMBL19452 | c1ccc2c(c1)OCCO2 |
CHEMBL19453 | COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3)c2=O)c1 |
CHEMBL19375 | c1ccc(CCCCN2CCN(Cc3ccccc3)CC2)cc1 |
CHEMBL19377 | CCCCCCCOC(=O)Cc1nc(-c2ccc(Cl)cc2)oc1-c1ccco1 |
CHEMBL19379 | Cn1c2c(c3cc(O)ccc31)CCCC2 |
CHEMBL19473 | COc1cc(C(=O)[O-])ccc1Cn1nnnc1-c1cccc(/C=C/c2ccc3ccccc3n2)c1.[Na+] |
CHEMBL19789 | O=C1NC(=O)C(c2cc(Cl)ccc2SCc2ccc(Cl)cc2)N1 |
CHEMBL19790 | Nc1ncc(Cc2cccc(C(F)(F)F)c2)c(N)n1 |
CHEMBL4434643 | CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCCN)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O |
CHEMBL19791 | NC[C@H]1O[C@@H](O[C@@H](CNCc2ccc(OC(F)(F)F)cc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F |
CHEMBL19792 | CCCOC(=O)c1cnccn1 |
CHEMBL19879 | CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1cc(F)cc(F)c1 |
CHEMBL19880 | C1CNCCNCCNCCN1 |
CHEMBL19883 | CC(C)(CCCOc1ccc(-c2ccccc2)cc1)C(=O)O |
CHEMBL20001 | COC(=O)[C@@H]1C(/C=N/c2ccc(OC)cc2)=Cc2cc3c(cc2C1c1cc(OC)c(OC)c(OC)c1)OCO3 |
CHEMBL20002 | CC(=O)OC1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O |
CHEMBL20003 | Cc1nnc2n1-c1sc(C#CCN3C(=O)C(=O)c4ccccc43)cc1C(c1ccccc1Cl)=NC2 |
CHEMBL19454 | CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)SC1CCCC1)C(C)C |
CHEMBL19554 | CC(C)N(CCCCC(=O)O)C(=O)N1C[C@H](N)[C@H](C(=O)O)C1 |
CHEMBL19555 | CC(/N=c1\c(O)c(O)\c1=N/c1cccnc1)C(C)(C)C |
CHEMBL19556 | CC(/N=c1\c(O)c(O)\c1=N/Cc1ccc(Cl)cc1Cl)C(C)(C)C |
CHEMBL19557 | CCN(CC)CCS/C(=N\O)c1nc(C)no1 |
CHEMBL19475 | NC[C@H]1O[C@@H](O[C@@H](CNCc2cccnc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F |
CHEMBL19476 | COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC |
CHEMBL19580 | O=C(NCCCCCI)n1oc(=O)c2ccccc21 |
CHEMBL19581 | C[C@@H]1[C@@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 |
CHEMBL19884 | O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCCCCn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21 |
CHEMBL19885 | CS(=O)(=O)c1ccc(F)cc1C1NC(=O)NC1=O |
CHEMBL19886 | COCCOCO[C@H](NC(=O)C(F)(F)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C |
CHEMBL19983 | CSc1cc2n(c1C(=O)c1ccc(C(F)(F)F)cc1)CCC2C(=O)O |
CHEMBL19984 | Nc1ncnc2c1ncn2[C@@H]1OC2=C[C@](CC(=O)O)(C(=O)O)O[C@H]2[C@H]1O |
CHEMBL19811 | Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CN=C(N)NC1 |
CHEMBL19812 | COc1ccc2[nH]c3c(C)c4ccnc(NCCCn5ccnc5)c4cc3c2c1 |
CHEMBL19814 | COc1ccc2[nH]c3c(C)c4ccnc(Nc5ccc(NS(C)(=O)=O)cc5)c4cc3c2c1 |
CHEMBL19558 | CC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(C#N)cc1Cl |
CHEMBL19559 | Fc1ccc(CC2CCN(CC#Cc3ccc4[nH]c(S)nc4c3)CC2)cc1 |
CHEMBL19645 | CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1 |
CHEMBL19647 | CC(C)[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCCC1C(=O)O |
CHEMBL19582 | CC(C)c1ccc(C(c2ccc3c(c2)OCO3)c2ccc(C(C)C)cc(=O)c2O)c(O)c(=O)c1 |
CHEMBL19583 | O=C(NO)[C@H]1CN(Cc2ccc(OCc3ccccc3)cc2)C(=O)N1 |
CHEMBL19285 | Nc1nc(O)c2ncn(CCCOCP(=O)(O)O)c2n1 |
CHEMBL19286 | C[C@H](C(=O)O)c1ccc(C[C@@H]2CCC[C@H]2O)cc1 |
CHEMBL19985 | CN(CCCc1ccc2ccccc2c1)CCCc1ccc2ccccc2c1 |
CHEMBL19986 | CCCCCC(=O)CCCCCCCCCCCOCC(COP(=O)([O-])OC[C@H](C(=O)O)[N+](C)(C)C)OC |
CHEMBL19987 | Cc1cccc2[nH]c([S+]([O-])Cc3ccccc3N)nc12 |
CHEMBL19699 | Clc1nc2c(-c3cccs3)ncnc2n1Cc1ccccc1 |
CHEMBL19902 | CC(=N)N1CC[C@H](Oc2ccc([C@H](Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)C1 |
CHEMBL19903 | O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1O |
CHEMBL19648 | CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |
CHEMBL19650 | COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)Oc1ccccc1)CC2 |
CHEMBL19358 | CCC(=O)NC[C@H]1[C@H](N)[C@H](C(=O)O)CN1C(=O)N(CC)C(C)C |
CHEMBL19359 | Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1 |
CHEMBL19287 | NCCc1c[nH]cn1.N[C@@H](COCC1CCCCC1)Cc1c[nH]cn1 |
CHEMBL19288 | CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3)c2c1F |
CHEMBL19289 | O=C(O)Cc1nn(Cc2nc3cccnc3s2)c(=O)c2ccccc12 |
CHEMBL19290 | C[C@@H](N)C1CCCCC1 |
CHEMBL19381 | CC(C)(C)c1cn2nc(S(N)(=O)=O)sc2n1 |
CHEMBL19382 | CN(C(=O)c1cc2cc(O)ccc2n1C)c1cccc(Cl)c1 |
CHEMBL19700 | Cc1nc(N)ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2cccc3c2OCCO3)c1=O |
CHEMBL19701 | O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)cc(F)c3s2)c(=O)c2ccccc12 |
CHEMBL19703 | Nc1ccc(F)cc1C[S+]([O-])c1nc2ccccc2[nH]1 |
CHEMBL19793 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C3C)c(F)c21 |
CHEMBL19718 | COc1ccc2[nH]c3c(C)c4ccnc(NCCN(C)C)c4cc3c2c1 |
CHEMBL19720 | CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(SC)cc1 |
CHEMBL19721 | Cc1nnc2n1-c1sc(C#CCn3c(=O)n(CCN(C)C)c(=O)c4ccccc43)cc1C(c1ccccc1Cl)=NC2 |
CHEMBL19722 | CNC1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C1 |
CHEMBL19724 | CCCCCCCCOCOC(=O)[C@]12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)CC(O)[C@H](O)[C@@](C)(CO)C4CC[C@@]3(C)[C@]1(C)CC2 |
CHEMBL19810 | Cn1c2c(c3cc(O)ccc31)CCCCCC2 |
CHEMBL4434806 | CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](Nc2cccc(C)c2)[C@H]1O |
CHEMBL4434807 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C[C@@H]3O[C... |
CHEMBL4434808 | Cc1nc2cc(NC(=O)C3CCCN(c4cc(-n5cccn5)ncn4)C3)ccc2s1 |
CHEMBL4434809 | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCCCN2CCCC2)c(OC)c1 |
CHEMBL4434810 | FC(F)Oc1ccc(CNc2cccnc2)cc1-c1cccc(Cl)c1 |
CHEMBL4434811 | COc1cc([C@@H]2C[C@@H](SCc3ccccc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC |
CHEMBL4434812 | Oc1cc2ncnc(Nc3ccc(OCc4ccc(F)cc4)cc3)c2cc1O |
CHEMBL4434813 | O=C(O)CCc1cn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc12 |
CHEMBL4434814 | NS(=O)(=O)c1nnc(NC(=O)/C(Cc2ccccc2)=N/OC2CCCCO2)s1 |
CHEMBL4434815 | COC(=O)c1cc2nc(SCC(=O)Nc3ccc(Cl)cn3)[nH]c2cc1Cl |
CHEMBL4434816 | Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 |
CHEMBL4434817 | CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc(-c3cccc(F)c3)nc(N)n2)[C@H]1O |
CHEMBL19455 | Cc1cc(C)nc(NC23CC4CC(CC(C4)C2)C3)c1 |
CHEMBL19456 | Cc1cnccc1/C=C/c1cccc2ccccc12.Cl |
CHEMBL19457 | CCCCCCCCN(C(=O)c1cc2cc(O)ccc2[nH]1)c1ccccc1 |
CHEMBL19458 | O=C(O)Cc1nc(-c2ccc(F)cc2)oc1-c1ccco1 |
CHEMBL19383 | CN(C)c1ccc(Cc2cnc(N)nc2N)cc1 |
CHEMBL19384 | O=C(OCCCl)c1cnccn1 |
CHEMBL19385 | c1ccc(CCOc2ccc(-c3nnn(CCCCc4nnn[nH]4)n3)cc2)cc1 |
CHEMBL19386 | CC(C)N(CCCN)C(=O)N1C[C@H](N)[C@H](C(=O)O)C1 |
CHEMBL19477 | CC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1c(Cl)cccc1Cl |
CHEMBL19478 | COc1ccc(C(=O)c2c(SC)cc3n2CCC3C(=O)O)cc1 |
CHEMBL19480 | CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCc1ccc(N(CCCl)CCCl)cc1 |
CHEMBL19481 | CCC(c1ccccc1)C(c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCO/N=C/c2ccc(O)c(C(N)=O)c2)cc1 |
CHEMBL19794 | Nc1nc(/C=C/c2ccccc2)c2ncn(Cc3ccccc3)c2n1 |
CHEMBL19795 | COc1ccc2[nH]c3c(C)c4ccnc(NCCN)c4cc3c2c1 |
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