chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL13816 | CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 |
CHEMBL13817 | CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 |
CHEMBL13508 | COc1ccccc1C(=O)[C@@H]1CN(c2ccccc2)C[C@H]1c1ccc(Cl)cc1 |
CHEMBL13538 | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](C(O)C#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 |
CHEMBL13832 | CC(C)(C)c1cc(C(=O)C2CC2)cc2c1OCC2(C)C |
CHEMBL13834 | C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)C(=O)OCc1ccccc1 |
CHEMBL13835 | CCCCCCCCCCCCOc1cccc(OCC(COP(=O)([O-])Oc2ccccc2C[n+]2ccsc2)OC)c1C |
CHEMBL13837 | CCN(CCCCCCCF)CCCCc1ccc(NS(C)(=O)=O)cc1 |
CHEMBL13532 | CC(C)N1C(=O)NC(c2ccc(F)cc2)c2cc3c(cc21)OCO3 |
CHEMBL13569 | CC(C)c1ccc(C2=NCCN2)cc1 |
CHEMBL13570 | CCn1c(=O)c2nc(C=O)cn2c2ccccc21 |
CHEMBL13571 | C/N=C(/NC#N)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21 |
CHEMBL13675 | CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC2(CC(O)c3ccccc3O2)C1 |
CHEMBL13676 | CCN(CCCCCC(F)F)CCC[C@H](O)c1ccc(NS(C)(=O)=O)cc1 |
CHEMBL13219 | Cc1ccc(C)n1-c1cc2nc(O)c(O)nc2cc1[N+](=O)[O-] |
CHEMBL526 | CC(C)c1cccc(C(C)C)c1O |
CHEMBL13220 | Cc1c(C(=O)c2ccc(N)cc2)c2ccccc2n1CCN1CCOCC1 |
CHEMBL13305 | NCc1c(Cl)cccc1Cl |
CHEMBL13306 | CCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](CO)[C@@H]1OC(C)=O |
CHEMBL537 | Oc1ccc(O)cc1 |
CHEMBL13308 | CN(C)Cc1ccc(CSCCSCc2ccc(CN(C)C)o2)o1 |
CHEMBL13510 | CCCCCC/C=C(/c1ccc(O)cc1)c1ccc(OCCN(CC)CC)cc1 |
CHEMBL13511 | COc1ccc(C(=O)[C@@H]2CN(C)C[C@H]2c2ccc(Cl)cc2)cc1 |
CHEMBL13617 | O=C(O)c1cn2c(n1)COc1ccccc1-2 |
CHEMBL13619 | CCn1ccnc1C1COc2ccccc2O1 |
CHEMBL13620 | c1ccc2c(c1)OC(C1=NCCN1)O2 |
CHEMBL13621 | CCN(C)c1nn2c(-c3ccccc3)nnc2c2ccccc12 |
CHEMBL13533 | COc1ccc2ccc3nc(CO)cn3c2c1 |
CHEMBL13534 | O=C(Nc1cccc(NC(=O)Nc2ccc(Br)cc2Br)c1)Nc1ccc(Br)cc1Br |
CHEMBL13535 | N=C(N)Nc1cc(Cl)c(Cl)c(Cl)c1 |
CHEMBL13536 | CCN(CCCCCCCF)CCC[C@H](O)c1ccc(NS(C)(=O)=O)cc1 |
CHEMBL13537 | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](C(O)C#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](C)CNC2=O)cc1 |
CHEMBL13540 | CCNCc1ccc(OC)cc1.Cl |
CHEMBL13647 | COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1 |
CHEMBL13677 | CCN(CC/C=C/c1ccc(NS(C)(=O)=O)cc1)CCCCCC(C)F |
CHEMBL13678 | COc1ccc2ccc3nc(-c4nn[nH]n4)cn3c2c1 |
CHEMBL13679 | C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(CCCC(=O)O)cc1 |
CHEMBL13762 | Nc1nc(O)c2ncn([C@H]3C=C[C@@H](OCP(=O)(O)O)OC3)c2n1 |
CHEMBL13763 | CCCCCNCc1cc(Cl)cc(Cl)c1.Cl |
CHEMBL13764 | CCCNCc1ccc(Cl)c(C(F)(F)F)c1.Cl |
CHEMBL13766 | COc1ccccc1O |
CHEMBL13309 | CN(C)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@@H]3CC[C@H](C2)N3CCc2ccccc2)cc1 |
CHEMBL13310 | CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=NCCN3)C2SC1 |
CHEMBL104 | Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 |
CHEMBL13397 | CCN(CCCCCCC(F)F)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 |
CHEMBL13623 | CC(C)(C)c1cc(C(=O)CCCC2CC2)cc2c1OCC2(C)C |
CHEMBL13624 | Nc1nc(N)c(CCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s2)c(O)n1 |
CHEMBL13627 | CC(=O)O.CCN(CCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)CCc1ccc([N+](=O)[O-])cc1 |
CHEMBL13722 | C#CCNC(=O)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21 |
CHEMBL13723 | COc1ccc2ccc3nc(C(=O)Nc4nn[nH]n4)cn3c2c1 |
CHEMBL13649 | CCOC(=O)c1cn2c(cc(Cl)c3ccccc32)n1 |
CHEMBL13650 | COc1ccc2ccc3nc(C(N)=O)cn3c2c1 |
CHEMBL13651 | CC(=O)O.CCN(CCc1ccc(C#N)cc1)C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |
CHEMBL13652 | CC(=O)O.CCN(CCc1ccccc1F)C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |
CHEMBL13741 | CCNCc1ccccc1Br.Cl |
CHEMBL13742 | Cc1ccc(C2=NCC(C)N2)cc1 |
CHEMBL13767 | CC(C)C[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O |
CHEMBL13769 | COc1ccc(C(=O)OC[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 |
CHEMBL13861 | CC(C)(C)C1=CC(=C/C=C/c2cc(C(C)(C)C)[te+]c(C(C)(C)C)c2)C=C(C(C)(C)C)[Te]1.[Cl-] |
CHEMBL13863 | CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(O)nc(O)nc2c1=O)C(=O)C(F)(F)F |
CHEMBL13864 | NC1=Nc2cc(Cl)ccc2CN1 |
CHEMBL13398 | CNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1 |
CHEMBL13399 | CCCCc1c(O)n(Cc2ccc(Cl)cc2Cl)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL13400 | O=C(O)c1cn2c(cc(-c3ccccc3)c3ccccc32)n1 |
CHEMBL13122 | CN(C)Cc1ccc(CSCCNc2cc(NCCSCc3ccc(CN(C)C)o3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1 |
CHEMBL13725 | CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@@H]3CC[C@H](C2)N3C#N)cc1 |
CHEMBL13727 | COc1ccc2c3c1OC1C(=O)[C@@H]4C[C@@H]4C4C(C2)N(C)CCC314 |
CHEMBL13880 | Cc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1C |
CHEMBL13881 | c1ccc(NCC2=NCCN2)cc1 |
CHEMBL13882 | C[C@@H](NC(=O)[C@@](C)(Cc1cn(C(=O)c2ccccc2COP(=O)([O-])[O-])c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1.[Na+].[Na+] |
CHEMBL13883 | COc1cc(C=O)ccc1O |
CHEMBL13884 | CNCc1cccc(Cl)c1.Cl |
CHEMBL3309598 | CN1CCN(C(=O)C[C@H](Cc2ccccc2)Nc2ccnc3cc(Cl)ccc23)CC1 |
CHEMBL4543365 | Cc1nc(C(=O)NCc2cccs2)ccc1C#N |
CHEMBL13743 | c1ccc2c(c1)CC(C1=NCCN1)CO2 |
CHEMBL13745 | O=C(Cc1ccccc1)Nc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1 |
CHEMBL13746 | CCc1c2c(nc3cnc(C(=N)NO)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC |
CHEMBL13838 | CCCCCCCNCc1ccccc1.Cl |
CHEMBL13866 | C[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 |
CHEMBL13572 | CCCNCc1cccc([N+](=O)[O-])c1.Cl |
CHEMBL13573 | COc1cc2c(CCN(C)C)c[nH]c2c(OC)c1OC |
CHEMBL13575 | O=Cc1cn2c(n1)COc1ccccc1-2 |
CHEMBL13576 | CNCc1cc(Cl)ccc1Cl.Cl |
CHEMBL13577 | O=C(N[C@@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)O)N2C1=O)OCc1ccccc1 |
CHEMBL13578 | O=C(O)/C=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1 |
CHEMBL13579 | Fc1ccccc1C1=NCCN1 |
CHEMBL13125 | CC1Oc2ccccc2-n2cc(C(=O)O)nc21 |
CHEMBL13126 | NCc1ccccc1C(F)(F)F |
CHEMBL13127 | COc1cccc(NC(=O)Nc2cccc(NC(=O)Nc3cccc(OC)c3)c2)c1 |
CHEMBL13222 | CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCC(=O)NCCCc1ccccc1 |
CHEMBL13886 | c1ccc(-c2cccc(C3=NCCN3)c2)cc1 |
CHEMBL13887 | CCc1ccccc1OCC1=NCCN1 |
CHEMBL13888 | O=[N+]([O-])c1cccc(O)c1 |
CHEMBL13889 | CCCCNCc1cccc(I)c1.Cl |
CHEMBL13512 | COC(=O)c1coc2c(O)c3c(c(C)c12)C=C[C@]1(C)C(=O)CC[C@@H]31 |
CHEMBL13513 | COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)CC1 |
CHEMBL13514 | CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NC1CC1 |
CHEMBL13515 | CCn1c(=O)c2nc(C(=O)O)cn2c2ccccc21 |
CHEMBL13841 | CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCCc3ccccc32)CC1 |
CHEMBL13541 | NS(=O)(=O)c1ccc(NNSC(=S)N2CCOCC2)cc1 |
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