chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL14053 | O=C(O)C(Cl)(Cl)Cl |
CHEMBL14054 | C/C(=C/Cc1c(O)n(Cc2ccccc2)c2nc3c(n2c1=O)C(=O)N(C)CN3C)C(F)(F)F |
CHEMBL543 | Cn1ccnc1 |
CHEMBL14055 | CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O |
CHEMBL13981 | NS(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)c(Cl)c1 |
CHEMBL13982 | NS(=O)(=O)c1ccccc1NSC(=S)N1CCOCC1 |
CHEMBL13983 | Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC1CCN(C)CC1 |
CHEMBL14076 | COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3cccnc3C)c1)CC2 |
CHEMBL14077 | CC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(N(C)C)c1 |
CHEMBL13903 | COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sc(-c4ccccc4)cc3c2=O)CC1 |
CHEMBL13904 | COc1cccc2c1C1CCN(CCNC(=O)c3ccc(F)cc3)CC1C2 |
CHEMBL13905 | C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)O)cc1 |
CHEMBL13932 | Nc1nc(O)c2ncn([C@@H]3C=C[C@H](OCP(=O)(O)O)OC3)c2n1 |
CHEMBL13933 | N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O |
CHEMBL13934 | CC(C)NCc1cccc(C#N)c1.Cl |
CHEMBL13935 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cnc(Br)cc1c2C |
CHEMBL13936 | CNCc1ccc(Cl)cc1.Cl |
CHEMBL14026 | O=C(O)CCc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1 |
CHEMBL14056 | CN1C(=O)C(C)(C2=NCCN2)Oc2ccccc21 |
CHEMBL14057 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](COc4ccc(CN)cc4)C3)[C@H](C)[C@H]12 |
CHEMBL14058 | CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CC[C@]2(O)C(=O)CO |
CHEMBL14148 | COc1cc2cc[nH]c2cc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 |
CHEMBL14149 | O=C1c2ccccc2C(=O)N1CCN1CCc2ccccc2C1 |
CHEMBL14079 | COC(C)=O |
CHEMBL14080 | COc1cccc(NC(=O)c2c(O)c3cccnc3n(-c3ccccc3)c2=O)c1 |
CHEMBL14170 | CN(C)C(=O)c1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1 |
CHEMBL13907 | CC(C)(C)C(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2 |
CHEMBL13999 | CCCCNCc1cccc(F)c1.Cl |
CHEMBL14000 | O=C(Oc1ccccc1)C1CC2(CO)C(=O)N(CCCCc3ccccc3)CC(=O)N2C1c1ccco1 |
CHEMBL14001 | COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCC(=O)O)c1OC |
CHEMBL14002 | CCOC(=O)CCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |
CHEMBL14003 | CC(C)NCc1cccc([N+](=O)[O-])c1.Cl |
CHEMBL14027 | CN1CN(C)c2nc3n(Cc4ccccc4)c(O)c(Sc4ccccc4)c(=O)n3c2C1=O |
CHEMBL14028 | CN1CC(C2=NCCN2)Oc2ccccc21 |
CHEMBL14029 | Cc1ccc(OCC(O)CNC(C)(C)C)c(/C=C/CO)c1 |
CHEMBL14031 | Cc1nc(O)nc(O)c1/C=C/C(=O)ON1C(=O)CCCC1=O |
CHEMBL14122 | CC1NCCc2c1[nH]c1cc(O)ccc21 |
CHEMBL14150 | CC(=O)NCC(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCCN)C(N)=O |
CHEMBL14151 | CCc1nc2n(c(=O)c1C(N)=O)C(C)CCC2=NNc1ccccc1 |
CHEMBL14152 | CCOC(C)=O |
CHEMBL14153 | Cc1ccccc1NC(=O)NCCCC[C@@H](CC(=O)O)NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3 |
CHEMBL14237 | CN(C)c1ccc(-c2nnc3c4ccccc4c(N4CCCC4)nn23)cc1 |
CHEMBL14238 | CC(=O)NC(=S)NC[C@@H]1C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]2N(C)C1 |
CHEMBL4543173 | Cn1cc(NC(=O)Nc2ccc(F)cc2)c(C(N)=O)n1 |
CHEMBL4543174 | COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccccc5Cl)n4ccn3n2)cc1 |
CHEMBL4543175 | O=C(c1cc(C(=O)N2CCCC2)c2nc3scc(-c4ccccc4)c3c(=O)n2c1)c1cc(F)ccc1O |
CHEMBL14172 | CN(C)/C=C1\C(=O)N(Cc2ccccc2)c2nc3c(n2C1O)C(=O)N(C)CN3C |
CHEMBL14173 | Nc1ccccc1C(=O)O |
CHEMBL14174 | C/C(=C\c1ccccc1)C1=NCCN1 |
CHEMBL14175 | Nc1nn2c(-c3ccccc3)nnc2c2ccccc12 |
CHEMBL14261 | COc1oc(=O)c2cc(NC(=O)C(NS(=O)(=O)c3ccc(C)cc3)C(C)C)ccc2c1Cl |
CHEMBL14262 | Cc1ccc(CSc2c(O)cc(-c3ccccc3)oc2=O)cc1 |
CHEMBL14004 | CNCc1c(Cl)cccc1Cl.Cl |
CHEMBL14097 | Cc1ccccc1OCC1=NCCN1 |
CHEMBL14099 | CCN(CC)c1nc(NCCNC(=O)c2ccccc2)c2ccccc2n1.O=C(O)C(=O)O |
CHEMBL14100 | CNc1ccccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 |
CHEMBL14102 | N#CCCOC(=O)C1CC2(COCc3ccccc3)C(=O)N(CCCCc3ccccc3)CC(=O)N2C1c1ccco1 |
CHEMBL14124 | CCCCN(C)c1c(C(=O)c2ccccc2)c[nH]c2nncc1-2 |
CHEMBL14125 | Oc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1 |
CHEMBL14126 | Oc1ccc2ccccc2c1 |
CHEMBL14127 | Clc1cc(Cl)c(-c2ccccc2)cc1Cl |
CHEMBL14217 | O=[N+]([O-])c1ccc(Cl)c(-c2[nH]ccc3c4ccccc4nc2-3)c1 |
CHEMBL3309648 | COc1ccc(F)c(C2C3=C(COC3=O)Nc3c2c2cccnc2c2ncccc32)c1 |
CHEMBL14239 | CC(=O)NC(=S)NC[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 |
CHEMBL4543225 | O=C(CN1CCn2ccnc2C1)NC1CCS(=O)(=O)C1 |
CHEMBL4543226 | Cc1ncc(-c2cccc(N3CCN(c4cnc(N)nc4N)CC3)c2)cn1 |
CHEMBL4543227 | CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)c2ccc(Cl)s2)C1=O |
CHEMBL4543228 | Cc1n[nH]cc1CNCC(=O)NC(C)(C)C |
CHEMBL4543229 | CCOc1ccc(-c2nnc(SCc3csc(Nc4ccc(C)cc4)n3)n2-c2ccccc2F)cc1 |
CHEMBL4543230 | CCCS(=O)(=O)N1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1 |
CHEMBL14240 | Cc1nc(O)nc(O)c1/C=C/C(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1 |
CHEMBL14241 | CC(C)(C)NCC(O)COc1ccc(/C=C/CO)cc1Br |
CHEMBL13962 | CCCCCNCc1cccc([N+](=O)[O-])c1.Cl |
CHEMBL13963 | Cl.NCc1ccc(C(F)(F)F)cc1 |
CHEMBL13964 | CCCNCc1cccc(C(F)(F)F)c1.Cl |
CHEMBL7474 | CC(=O)Oc1cccc(Cn2cnc3c(N(C)C)ncnc32)c1 |
CHEMBL14177 | CC(C)C(NC(=O)Cn1ccc2c(=O)n(Cc3cccc4ccccc34)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F |
CHEMBL14178 | CCC(N)CC |
CHEMBL14179 | CC1CCC(C)(N=Nc2ccccc2C(=O)O)c2ncc(C(=O)O)c(=O)n21 |
CHEMBL13890 | CCCCN1CCN(C2=Nc3ccccc3Cn3c2cc2ccccc23)CC1 |
CHEMBL13891 | CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)Cc1ccccc1C2O |
CHEMBL14201 | COc1cc(Cc2cnc(N)nc2N)cc(OCC(=O)O)c1OC |
CHEMBL14202 | COCCNc1nn2c(-c3ccc(OC)cc3)nnc2c2ccccc12 |
CHEMBL14203 | C1=C(C2=NCCN2)COc2ccccc21 |
CHEMBL14204 | CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O |
CHEMBL14205 | O=[N+]([O-])c1ccccc1O |
CHEMBL14206 | COc1cc(C(C)=O)ccc1OCCCCN1CCC(c2noc3cc(Cl)ccc23)CC1 |
CHEMBL13911 | CCn1ccnc1 |
CHEMBL14218 | COc1cc(C(=O)c2ccccc2)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 |
CHEMBL14219 | CC(O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(O)c1 |
CHEMBL14220 | C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)C=CN43)[C@@H]1CCC2=O |
CHEMBL14970 | COc1ccc(N(C(=O)CN2C(=O)C(NC(=O)Nc3cccc(C(=O)O)c3)[N+]([O-])=C(C3CCCCC3)c3ccccc32)C(C)C)cc1 |
CHEMBL13937 | CC(C)C(NC(=O)Cn1ccc2c(=O)n(Cc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F |
CHEMBL4543237 | O=C(CCc1cccc2c1B(O)OC2)Nc1cccc(Br)c1 |
CHEMBL3309649 | O=C1OCC2=C1C(c1ccc(F)c(F)c1)c1c(c3cccnc3c3ncccc13)N2 |
CHEMBL13965 | COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)NC(CCC(=O)O)C(=O)O)cc3)s2)cc1 |
CHEMBL13966 | NS(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)c(F)c1 |
CHEMBL14060 | Oc1ccccc1 |
CHEMBL14061 | CCCc1c(O)n(Cc2ccccc2)c2nc3c(n2c1=O)C(=O)N(C)CN3C |
CHEMBL14063 | CSCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2 |
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