chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4283763 | COc1ccccc1-n1cc(Cn2cnc3c(cnn3-c3ccc(Cl)cc3)c2=O)nn1 |
CHEMBL4283764 | CC(=O)NC1=NN(C(C)=O)[C@](C)(c2ccccc2)S1 |
CHEMBL4283847 | CN(C)[C@H]1CC[C@H](Nc2ncnc3cc[nH]c23)CC1 |
CHEMBL4283848 | O=C(COc1ccc(F)cc1F)Nc1nc(-c2ccc(Br)cc2)cs1 |
CHEMBL4283849 | Nc1ccccc1NC(=O)c1ccc(CSC(=S)N2CCN(c3ccc(Cl)cc3)CC2)cc1 |
CHEMBL4283850 | Cc1c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc2cccn2c1C(=O)c1ccccc1 |
CHEMBL4283939 | CC(=O)Oc1c(Cl)c(C)c(C=O)c(O)c1C/C=C(\C)CCC=C(C)C |
CHEMBL4283940 | Nc1nc2c(ncn2[C@@H]2CNC[C@@H]2OCP(=O)(O)O)c(=O)[nH]1 |
CHEMBL4283941 | CCCc1cn(C/C=C(/C)CCC=C(C)C)nn1 |
CHEMBL4283942 | COc1cc(/C=C2\C(=O)OC\C2=C\c2ccc3c(c2)OCO3)cc(OC(=O)CN(C)C)c1OC |
CHEMBL4283943 | CO[C@H]1[C@H](O[C@@H]([C@H](NCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCNC(=N)N2)C(=O)O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CN)[C@H]1O |
CHEMBL4284015 | CCCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)s1 |
CHEMBL4284016 | O=C(c1ccccc1Cl)c1scnc1-c1cccc(C(F)(F)F)c1 |
CHEMBL4284017 | CCCCCCCC(=O)NCCCO[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC |
CHEMBL4284018 | CC[n+]1nn(-c2ccc(OC)cc2)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F |
CHEMBL4284019 | CC(C)(C)OC(=O)N1CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1 |
CHEMBL4284020 | CCOC(=O)CCc1cc(C(N)=S)ccn1 |
CHEMBL4284022 | CCCCc1nc(C)c(CC(=S)N2CCOCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 |
CHEMBL4284099 | O=c1cc(-c2c[nH]nn2)c2ccc(N3CCC(NCCc4ccccc4)CC3)cc2o1 |
CHEMBL4284100 | COc1cc(C(=O)/C=C\Nc2ccc(-c3nc4cc(OC)c(OC)c(OC)c4s3)cc2)cc([N+](=O)[O-])c1OC |
CHEMBL4284101 | CCCc1cc(C(=O)Cc2cc3ccccc3o2)c(O)cc1OC |
CHEMBL4284102 | CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O |
CHEMBL4284103 | O=c1cc(-c2ccc(OCCCc3cn(CCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)cc2)oc2ccccc12 |
CHEMBL4284104 | O=c1[nH]c2ccc(C3=NN=C(Nc4cccc5ccccc45)SC3)cc2[nH]1 |
CHEMBL4284188 | O=C(NCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1cc(Cl)ccc1O |
CHEMBL4284189 | C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1CC(Sc1ccc(C)cc1)C1=CCOC1=O |
CHEMBL4284190 | CCCCNc1nc(N)nc2c1CN(Cc1ccncc1)CC2 |
CHEMBL4284191 | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCc2ccc(OC)c(OC)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O |
CHEMBL4284192 | C[C@@H](O)[C@@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F |
CHEMBL4284193 | C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)COc6ccccc6)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12 |
CHEMBL4284194 | Fc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)c(F)c1 |
CHEMBL4284195 | C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](OC(=O)N6CCN(C(=O)c7ccccc7)CC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
CHEMBL4284196 | O=c1[nH]c(=O)n(/C(=N/O)c2ccccc2)cc1I |
CHEMBL4284197 | CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc(-c3cc4ccccc4s3)cc2)cc1 |
CHEMBL4284270 | Cc1cc(C)cc(-c2nn3c(=O)c(F)c(C)nc3s2)c1 |
CHEMBL4284271 | CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1 |
CHEMBL4284272 | Cc1ccc2[nH]c(=O)c(-c3nc4cc(Cl)ccc4[nH]3)cc2c1 |
CHEMBL4284273 | CCCSc1nc(N2CCN(Cc3ccccc3)CC2)c2ncc(=O)n(Cc3ccccc3)c2n1 |
CHEMBL4284274 | CC(=O)N1N=C(c2ccc(O[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@]64OO5)cc2)CC1c1ccc(Br)cc1 |
CHEMBL4284364 | CN(C)CCOC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1 |
CHEMBL4284365 | COc1ccc(CN(CC(=O)N(CC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)NCCCCC(NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)C(N)=O)Cc2ccc3c(c2)OCO3)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)cc... |
CHEMBL4284366 | Clc1ccccc1CCn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1 |
CHEMBL4284367 | CC(C)(O)C1Cc2cc(C[C@H]3OC(=O)C(O)=C3c3ccc(O)cc3)ccc2O1 |
CHEMBL4284368 | COC(=O)N1CCC(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)CC1 |
CHEMBL4284449 | CCC1(CC)CC(C)(C)Oc2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc21 |
CHEMBL4284450 | C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-n2c(N)nc3c(Cl)cccc32)n1 |
CHEMBL4284451 | Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)C2c1ccccc1Cl |
CHEMBL4284452 | CC1(C)CC(=O)C(=CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)C1 |
CHEMBL4284534 | COc1ccc(OC)c(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)c1 |
CHEMBL4284535 | CCOP(=O)(OCC)C(Nc1ccc(C(F)(F)F)cc1)c1cc2cc(C)ccc2[nH]c1=O |
CHEMBL4284536 | O=C(NCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccc(S(=O)(=O)Nc2ncccn2)c(F)c1 |
CHEMBL4284537 | COc1cc(OC)cc(-c2cc3ccccc3c(-c3cccc(OC)c3)n2)c1 |
CHEMBL4284613 | Cc1ccc(-n2cc(C3CC4=C(O3)c3ccccc3C(=O)C4=O)nn2)cc1 |
CHEMBL4284614 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C(=O)c3ccccc3)cc2)[C@H]1NC(C)=O |
CHEMBL4284615 | O=C(/C=C/c1ccc(O)c(O)c1)NCc1cn(Cc2ccc(Cn3cc(CNC(=O)/C=C/c4ccc(O)c(O)c4)nn3)cc2)nn1 |
CHEMBL4284616 | COc1cc(OC)c2sc(-c3ccc(N/C=C\C(=O)c4ccc(OC)c(F)c4)cc3)nc2c1 |
CHEMBL4284617 | COc1ccc(CNC(=O)C(=O)Nc2ccc(Cl)cc2)cc1 |
CHEMBL4284618 | C#CCNC(=O)/C=C/c1ccc(O)c(O)c1 |
CHEMBL4284707 | CN(C/C=C/C=C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCCO2.Cl |
CHEMBL4284708 | c1ccc(-c2ccc(CN[C@H]3C[C@@H]3c3ccccc3)cc2)cc1 |
CHEMBL4284709 | N#Cc1cccc(Cc2cc(C(N)=S)ccn2)c1 |
CHEMBL4284710 | O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nsnc1O |
CHEMBL4284711 | CN1CCN(NC(=O)c2ccc(C3CC(=O)N(Cc4ccccc4[N+](=O)[O-])c4ccccc4S3)cc2)CC1 |
CHEMBL4284712 | O=C(c1ccccn1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1 |
CHEMBL4284804 | O=C1/C(=C/c2ccc(CO)o2)CC/C1=C\c1ccc(CO)o1 |
CHEMBL4284805 | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]2(F)CF)c(=O)[nH]1 |
CHEMBL4284806 | O=[N+]([O-])c1cc(NC2CCCN(Cc3ccccc3C(F)(F)F)C2)ccc1CO |
CHEMBL4284807 | CCCCCCCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=O |
CHEMBL4284888 | CCC(=O)n1nc(C)c(-c2ccc(Cl)c(Cl)c2)c1N |
CHEMBL4284889 | O=C1OCC(c2ccc(C(F)(F)F)cc2)=C1c1ccncc1 |
CHEMBL4284890 | c1cc(-c2cnco2)nc(-c2cnc(-c3cccc(-c4cccc(-c5ncc(-c6cccc(-c7cnco7)n6)o5)n4)n3)o2)c1 |
CHEMBL4284891 | COC(=O)c1ccc2c(C=O)cc(-c3ccccc3)c-2cc1 |
CHEMBL4284892 | O=C(Cc1ccc(Cl)c(Cl)c1)c1ccc(O)c(O)c1O |
CHEMBL4284893 | O=C(c1ccncc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(C4CC4)cn23)CC1 |
CHEMBL4284970 | COc1cc(/C=C\c2ccc3c(c2)c(Br)cn3C)cc(OC)c1OC |
CHEMBL4284971 | COc1ccc(C(N)Cc2c(C)[nH]c3ccc(Br)cc23)cc1.Cl |
CHEMBL4284972 | O=C(O)C#Cc1ccc(OCc2cccc(-c3ccc(F)cc3)c2)cc1 |
CHEMBL4284973 | C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(CO)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL4284974 | Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1C1CCN(C)CC1 |
CHEMBL4285050 | CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccc(OC)cc2)C1=O |
CHEMBL4285051 | Cc1cccc(-c2ncnc3c2cnn3CCN2CCCCC2)n1 |
CHEMBL4285052 | COC(=N)c1cn([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@@H]2F)nn1 |
CHEMBL4285053 | C[C@@H](c1ccccc1)N(CC(N)=O)C(=O)CN(C(=O)CN(CCCCN)C(=O)CN(C(=O)CN(C(=O)CN(CCCCNC(=N)N)C(=O)CN(C(=O)CN(C(=O)CN(CCCCN)C(=O)CN(C(=O)CN(C(=O)CNCCCCNC(=N)N)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1 |
CHEMBL4285054 | FC(F)(F)Sc1ccc(COc2ccc(SC(F)(F)F)cc2)cc1 |
CHEMBL4285138 | Cc1cc(-c2cnn3cc(-c4ccc(N5[C@@H](C)CNC[C@H]5C)cc4)cnc23)ccc1S(N)(=O)=O |
CHEMBL4285139 | O=C1CC(c2ccco2)Nc2ccccc21 |
CHEMBL4285140 | COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCC4)n3)c(Cl)cn2)CC1 |
CHEMBL4285141 | CCc1ccc(C(=O)c2[nH]c3ccccc3c2CCNc2ccc(-c3ccccn3)cn2)s1 |
CHEMBL4285142 | CCOC(=O)c1cnn(-c2ccc(C)cc2)c1NC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O |
CHEMBL4285222 | Nc1ncnc2c1ncn2[C@@H](C=O)O[C@@H](C=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O |
CHEMBL4285223 | O=C(CCCCCCC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)cc1)NO |
CHEMBL4285224 | O=C1NC(c2ccccc2)=CC(c2ccc(C3C=C(c4ccccc4)NC(=O)N3)cc2)N1 |
CHEMBL4285225 | CC(C)=CC[C@@H](OC(=O)CCCC[C@@H]1CCSC(c2ccc([N+](=O)[O-])cc2)S1)C1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL4285226 | CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6nnnc6-c6ccccc6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O |
CHEMBL4285227 | NC(=O)c1cc(F)cc2[nH]c(C3=NC4CCNCC4S3)nc12 |
CHEMBL4285228 | COc1cc(C(=O)/C=C\Nc2ccc(-c3nc4cc(OC)c(OC)c(OC)c4s3)cc2C)cc(OC)c1OC |
CHEMBL4285302 | CCCCN1CCC(CNC(=O)c2cc(OC)c3ccccc3n2)CC1 |
CHEMBL4285303 | C=C1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)NCCNC(=O)Nc4ccc(OC)cc4)CC[C@]23C)C(C)(C)C1=O |
CHEMBL4285304 | CC(C)(C)c1ccc(C(=O)O)s1 |
CHEMBL4285305 | COC(=O)[C@H]1CON(c2ccccc2)[C@H]1c1c[nH]c2ccccc12 |
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