chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL13542 | CNCc1ccc(OC)cc1.Cl |
CHEMBL13580 | Nc1nc(N)c(CCCCc2csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2)c(O)n1 |
CHEMBL13680 | COc1cccc(-c2nc(=O)n(C(C)C)c3cc4c(cc23)OCO4)c1 |
CHEMBL13681 | Nc1nc(O)c(CCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(O)n1 |
CHEMBL13683 | Cc1ccc(NC(=O)NC2CCCC(NC(=O)Nc3ccc(C)cc3C)C2)c(C)c1 |
CHEMBL13223 | O=C(Nc1nn[nH]n1)c1cn2c(cnc3ccccc32)n1 |
CHEMBL13224 | CC(O)c1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC(=O)O)c4CC(=O)O)c(CCC(=O)O)c3CC(=O)O)c(CCC(=O)O)c2CC(=O)O)c(CCC(=O)O)c1CC(=O)O |
CHEMBL13226 | Cn1cc(CCC(=O)O)c(CC(=O)O)c1Cc1[nH]c(Cc2[nH]c(Cc3[nH]c(CO)c(CC(=O)O)c3CCC(=O)O)c(CC(=O)O)c2CCC(=O)O)c(CC(=O)O)c1CCC(=O)O |
CHEMBL13227 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1c[n+]([O-])c(CNC(=O)OC(C)(C)C)cc1c2C |
CHEMBL13228 | COC(=O)/C=C/c1ccccc1OCC(O)CNCCNC(=O)C(C)C |
CHEMBL13311 | O=c1ccoc2ccccc12 |
CHEMBL3309595 | CN1CCN(C(=O)CC[C@H](Nc2ccnc3cc(Cl)ccc23)C(=O)N2CCN(C)CC2)CC1 |
CHEMBL13516 | CCOC(=O)c1cn2c(cnc3cc(Cl)c(Cl)cc32)n1 |
CHEMBL13518 | CC(=O)O.CCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |
CHEMBL13520 | CS1(=O)=Nc2nc(C(=O)O)cn2-c2ccccc21 |
CHEMBL13628 | CCCCCOc1ccc(-c2nnc3c4ccccc4c(N4CCCC4)nn23)cc1OC |
CHEMBL13629 | CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1C |
CHEMBL13630 | Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(N)cc1 |
CHEMBL13544 | CC(C)NCc1cccc(C(F)(F)F)c1.Cl |
CHEMBL13545 | Cc1nnc(SCC2=C(C(=O)OC(C)(C)C)N3C(=O)[C@@H](NC4=NCCN4)C3SC2)s1 |
CHEMBL13547 | CCNCc1ccc(Cl)cc1Cl.Cl |
CHEMBL13656 | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](C(Br)C#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 |
CHEMBL13657 | CC(=O)O.CCN(Cc1ccc(F)cc1)C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |
CHEMBL13658 | Cl.NCc1cccc(Br)c1 |
CHEMBL13684 | CC(C)C(NC(=O)Cn1cccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F |
CHEMBL13685 | CC(C)NCc1cccc(F)c1.Cl |
CHEMBL13770 | CN1C[C@H](C(=O)Nc2ccc(Cl)nn2)C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]21 |
CHEMBL13771 | CCc1c2c(nc3cnc(C#CCN(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC |
CHEMBL13773 | 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)NCCC(=O)O |
CHEMBL4543247 | CCCOCC(=O)NCc1ccc(S(C)(=O)=O)cc1 |
CHEMBL4543248 | O=[N+]([O-])c1ccc(NN=C(Cc2ccccc2)Cc2ccccc2)c(S(=O)(=O)Nc2ccccc2Cl)c1 |
CHEMBL4543249 | O=c1c2nn(Cc3ccc([N+](=O)[O-])cc3)c(=O)n2ccn1-c1ccccc1 |
CHEMBL13775 | O=C(O)c1cn2c(cc(Br)c3ccccc32)n1 |
CHEMBL13312 | Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(O)c(CCO)c(=O)n23)n(C)c1=O |
CHEMBL13313 | CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)CCCc1ccccc1 |
CHEMBL13314 | CCCCNCc1ccc(Cl)c(Cl)c1.Cl |
CHEMBL13315 | COc1ccc(C(=O)c2c(C)n(CCN3CCC(O)CC3)c3ccccc23)cc1 |
CHEMBL13401 | CCNCc1ccc(Cl)c(Cl)c1.Cl |
CHEMBL3309596 | CC(C)[C@H](CC(=O)N1CCN(C)CC1)Nc1ccnc2cc(Cl)ccc12 |
CHEMBL4543255 | Cc1csc2[nH]c(=O)n(CCc3ccccc3)c(=O)c12 |
CHEMBL13631 | c1ccc2ncc(C3=NCCN3)cc2c1 |
CHEMBL13632 | CN1CCc2cc(Cl)c(O)cc2C(c2cccc(Br)c2)C1 |
CHEMBL13633 | COc1ccc(C2=NCCN2)cc1 |
CHEMBL1163483 | Cc1nc2ccccc2c(=O)n1CCO |
CHEMBL13728 | CC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2 |
CHEMBL13729 | CCc1ccc(C2=NCCN2)cc1 |
CHEMBL13730 | COc1ccc2ccc3nc(C=O)cn3c2c1 |
CHEMBL3309465 | O=C1CSC(c2ccccn2)N1c1ccc(Cl)cc1O |
CHEMBL13659 | Nc1nc(N)c(CCCNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(O)n1 |
CHEMBL13660 | CN(C)CCCNc1ccc(NCCCN(C)C)c2c1C(=O)c1cccnc1C2=O |
CHEMBL13661 | CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2 |
CHEMBL13747 | CC(=O)O.CCN(CCc1cccs1)C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |
CHEMBL13776 | CCCNCc1cccc(F)c1.Cl |
CHEMBL13778 | S=C(Nc1cc(Cl)cc(Cl)c1)Nc1cccc(NC(=S)Nc2cc(Cl)cc(Cl)c2)c1 |
CHEMBL13868 | Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccc(Oc4ccccc4)cc3)n2)cc1 |
CHEMBL13869 | COCCN(CCOC)c1nn2c(-c3ccc(C)cc3)nnc2c2ccccc12 |
CHEMBL13870 | CCCCN(C)C(=O)CCSC(Cc1ccc(O)cc1)c1ccc(O)cc1 |
CHEMBL13402 | CC(C)n1c(=S)nc(-c2cccc(F)c2)c2cc3c(cc21)OCO3 |
CHEMBL13403 | C=CCN1CCC(N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1 |
CHEMBL13404 | CC(C)N1C(=O)NC(c2cccc([N+](=O)[O-])c2)c2cc3c(cc21)OCO3 |
CHEMBL13405 | Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(=O)/c(=C/O)c(=O)n23)n(C)c1=O |
CHEMBL13802 | NS(=O)(=O)c1nnc(NC(=O)CCNSC(=S)N2CCOCC2)s1 |
CHEMBL13731 | CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=NC(c4ccc(O)c(O)c4)CN3)C2SC1 |
CHEMBL13732 | CCN(CC)c1nc(NCCNC(=O)c2cc(O)c(OC)c(OC)c2)c2ccccc2n1.CS(=O)(=O)O |
CHEMBL13818 | Cl.NCc1cc(F)cc(F)c1 |
CHEMBL13820 | COc1cc(Cc2cnc(N)nc2N)cc(OCCC(=O)O)c1OC |
CHEMBL1163484 | COc1cccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)C2CCCCC2)c1 |
CHEMBL13749 | CCN(CCCCCC(C)(F)F)CCC[C@H](O)c1ccc(NS(C)(=O)=O)cc1 |
CHEMBL13750 | COc1ccc(C(Cc2ccc(O)cc2)SCCCCCCCCCCCO)cc1 |
CHEMBL13842 | CC1(c2ccccc2)c2cc(C(=O)O)sc2C(=O)c2c1c1ccccc1n2Cc1ccc(OCC(=O)O)cc1 |
CHEMBL13843 | Clc1ccc(Cl)c(-c2ccccc2Cl)c1 |
CHEMBL14232 | CN1CN(C)c2nc3n(Cc4ccccc4)c(O)c(Cc4ccccc4)c(=O)n3c2C1=O |
CHEMBL14234 | CC(=O)Nc1ccc(-c2nnc3c4ccccc4c(N4CCCC4)nn23)cc1 |
CHEMBL14235 | C1CCCC(C2=NCCN2)CC1 |
CHEMBL13954 | CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(CC(N)=O)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F |
CHEMBL14258 | COc1oc(=O)c2cc(NC(=O)CCCC(=O)O)ccc2c1Cl |
CHEMBL14259 | C[N+](C)(C)CC[Se]CC[N+](C)(C)C |
CHEMBL13978 | Cl.NCc1cccc([N+](=O)[O-])c1 |
CHEMBL13979 | CN1C[C@H](C(=O)Nc2ccc(Cl)nn2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 |
CHEMBL13980 | CCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2 |
CHEMBL4543305 | Cn1cncc1CCNC(=O)CC1CC1 |
CHEMBL4543306 | Cc1cc(Oc2nccc3occc23)ccc1-c1nc(N)cnc1C |
CHEMBL14196 | C=CCCCCCCCC1=NC(CCCCC=C)CC1 |
CHEMBL14197 | Cc1ccc([C@@H]2CN(C)C[C@H]2C(=O)c2ccccc2F)cc1 |
CHEMBL14198 | CCN(C)C(=S)SNCCc1ccc(S(N)(=O)=O)cc1 |
CHEMBL14199 | COc1ccccc1N1CCN(CCCn2c(=O)[nH]c3scc(-c4ccccc4)c3c2=O)CC1 |
CHEMBL14200 | CNCc1ccccc1Cl.Cl |
CHEMBL14212 | Cc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1C |
CHEMBL14213 | COc1ccccc1N1CCN(CCn2c(=O)c3c(-c4ccccc4)csc3n(C)c2=O)CC1 |
CHEMBL4543314 | CC(=O)N1CCc2cc(C(=O)C(C)O)ccc21 |
CHEMBL4543315 | COC(=O)CCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCC(=N)N)n(C)c2)n(C)c1.O=C(O)C(F)(F)F |
CHEMBL4543316 | Br.COc1cc(OC)c(-c2cn3ccc(N4CCCC4)cc3n2)cc1C#N |
CHEMBL14214 | COc1ccc(-c2nnc3c4ccccc4c(N(C)CC(C)O)nn23)cc1 |
CHEMBL14215 | CC(C)(C)NCC(O)COc1ccc(/C=C/CO)cc1Cl |
CHEMBL14216 | Fc1ccc(-n2ccnc2)cc1 |
CHEMBL13931 | CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCOC(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1 |
CHEMBL13955 | c1cc2c3c(c1)OC(C1=NCCN1)CN3CC2 |
CHEMBL13958 | Cc1cccc2c1OC(C1=NCCN1)CN2C |
CHEMBL13961 | CCCNCc1cc(Cl)cc(Cl)c1.Cl |
CHEMBL538 | Nc1ccccc1 |
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