chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4288303 | COc1ccc(-c2cc3cc(C)ccc3c(-c3cccc(OCCCN(C)C)c3)n2)c(C)c1.Cl |
CHEMBL4288304 | Cc1ccc(C(=O)CC(=O)c2ccco2)c(O)c1 |
CHEMBL4288382 | COc1cc(/C=C2\C(=O)OC\C2=C\c2ccc3c(c2)OCO3)cc(OC)c1OC(=O)[C@@H](N)c1ccccc1 |
CHEMBL4288383 | O=S(=O)(c1c[nH]cn1)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1 |
CHEMBL4288384 | CCN(CC)S(=O)(=O)c1ccc(/C=C/c2nc3ccc(F)cc3s2)cc1 |
CHEMBL4288385 | CCc1ccc(C(=O)C(Cl)Cl)cc1[N+](=O)[O-] |
CHEMBL4288386 | CCCCc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(CO)C3)cc1CC2 |
CHEMBL4288387 | CC(=O)NC1=NN(C(C)=O)C(C)(C2CCCCC2)S1 |
CHEMBL4288471 | N#Cc1cccc2c1CN(CCn1cnc(-c3cc(C(=O)O)ccn3)c1)C2 |
CHEMBL4288472 | Nc1cc(-c2cccc(C(F)(F)F)c2)c(C(=O)c2c(Cl)cccc2Cl)s1 |
CHEMBL4288473 | O=C(N/N=C1/c2cc(Br)cnc2-n2cccc21)c1ccc(O)cc1 |
CHEMBL4288474 | CCCCCCO[C@@H]1[C@@H](CO)O[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H]1N |
CHEMBL4288475 | COc1cc(Cn2cc(C(=O)N[C@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@H]34)OCO5)nn2)cc(OC)c1 |
CHEMBL4288476 | COc1ccc(/C=C/C(=O)Oc2cc(OC)ccc2C(C)=O)cc1 |
CHEMBL4288557 | CN1CCc2cc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)sc2C1 |
CHEMBL4288558 | Cl.Cl.Nc1ccc(O)c(CN2CCCCC2)c1 |
CHEMBL4288559 | NC(Cc1ccccc1)C(=O)NNC(=O)c1ccncc1 |
CHEMBL4288560 | CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 |
CHEMBL4288561 | O=C(NNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(-c2ccc(F)cc2)s1)c1ccc(Cl)cc1 |
CHEMBL4288562 | C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(C(C)C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)c1 |
CHEMBL4288563 | NC(=O)c1nc[nH]c1N/N=N/Cc1cccs1 |
CHEMBL4288564 | CCN(CC)c1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(Cl)cc1 |
CHEMBL4288654 | COc1ccc([C@H]2[C@H](C(=O)O)[C@H](c3ccc(OC)c(OC)c3)[C@H]2C(=O)O)cc1OC |
CHEMBL4288655 | FC1(F)CCC(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1 |
CHEMBL4288656 | Nc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c(F)cc1F |
CHEMBL4288657 | Nc1ncc(C(=O)c2ccc(Cl)cc2)n1-c1ccc(F)cc1 |
CHEMBL4288659 | CC(C)(C)c1ccc(Cn2cccc2/C=C2\CC[C@@H]3[C@H]4CCCN5CCC[C@H](CN3C2=O)[C@@H]45)cc1 |
CHEMBL4288740 | O=C(NCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3sccn23)n1)Nc1ccccc1 |
CHEMBL4288741 | O=c1cc(-c2ccc(OCCOCCn3cc(-c4ccc(-c5cn(CCOCCOc6ccc(-c7cc(=O)c8ccccc8o7)cc6)nn5)cc4)nn3)cc2)oc2ccccc12 |
CHEMBL4288742 | CCCN(C)Cc1cc(N)ccc1O.Cl.Cl |
CHEMBL4288743 | CN(C)c1ccc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)cc1 |
CHEMBL4288744 | FC(F)(F)c1ccc(Cl)c(-c2ccc(/C=N/NC(=S)Nc3cccc4ccccc34)o2)c1 |
CHEMBL4288827 | Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1-c1ccc(F)cn1 |
CHEMBL4288828 | CC(C)(C)[C@@H](Oc1nc(Oc2cc(C#N)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O |
CHEMBL4288829 | O=C(CCc1ccc(-n2[se]c3ccccc3c2=O)cc1)NO |
CHEMBL4288830 | O=C(O)c1ccnc(-n2nc(-c3ccccc3F)cc2O)c1 |
CHEMBL4283426 | CCCCCCCc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc1CC2 |
CHEMBL4283427 | COc1cccc2c(/C(C#N)=C/c3cccc4cnccc34)c[nH]c12 |
CHEMBL4283428 | O=c1[nH]c(-c2ccc(OCCCc3cn(CCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)cc2)nc2ccccc12 |
CHEMBL4283429 | CC1CCCCN1C(=S)SCc1ccc(C(=O)Nc2ccccc2N)cc1 |
CHEMBL4283430 | Fc1cccc(F)c1C#Cc1ccnc2cc(Cl)ccc12 |
CHEMBL4283506 | C=CCc1ccc(O)c(-c2cc(C(=O)C=C)ccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 |
CHEMBL4283507 | C#CCOC(=O)[C@H](CC)[C@H]1CC[C@H](C)[C@H]([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@]3(C=C[C@@H](O)[C@]4(CC[C@@](C)([C@H]5CC[C@](O)(CC)[C@H](C)O5)O4)O3)[C@H](C)C[C@@H]2C)O1 |
CHEMBL4283508 | Cc1cc(=O)[nH]c(=O)n1/C(=N\O)c1ccc(F)cc1 |
CHEMBL4283509 | O=C(O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1COP(=O)([O-])Oc1ccc[n+](Cc2ccccc2)c1)c1ccccc1 |
CHEMBL4283510 | CCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccc([N+](=O)[O-])cc2)C1=O |
CHEMBL4283511 | CN(CCc1ccncc1)S(=O)(=O)c1ccc2c(c1)OCO2 |
CHEMBL4283598 | Cc1nc(C)c(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)s1 |
CHEMBL4283599 | COc1ccccc1CCNC(=O)NCCCc1ccccc1 |
CHEMBL4283600 | CCCCOc1cc(F)ccc1-c1c(-c2cc(-c3nn[nH]n3)ccn2)ncn1C |
CHEMBL4283601 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@H](O)c1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F |
CHEMBL4283602 | COC(=O)Nc1nc2ccc(OCc3nnc(S)n3-c3ccccc3)cc2s1 |
CHEMBL4283604 | COc1ccc(C2SCC[C@@H](CCCCC(=O)O[C@H](CC=C(C)C)C3=CC(=O)c4c(O)ccc(O)c4C3=O)S2)cc1OC |
CHEMBL4283689 | COC(=O)[C@]1(Cc2ccc3c(c2)CC(C(C)(C)O)O3)OC(=O)C(O)=C1c1ccccc1 |
CHEMBL4283690 | O=C(NC1CCCCC1)c1cc(Oc2ccc(/C=C/c3ccncc3)cc2)ccn1 |
CHEMBL4283691 | O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C12CC3CC(CC(C3)C1)C2 |
CHEMBL4283692 | O=c1c2ccccc2nc(/C=C/c2ccc(Cl)cc2)n1-c1cccc(-n2cc(-c3ccccc3)nn2)c1 |
CHEMBL4283693 | COC(=O)c1ccc(C2=C3C(Br)=c4sc(-c5ccc(Br)s5)cc4=[N+]3[B-](F)(F)n3c2cc2sc(-c4ccc(Br)s4)cc23)cc1 |
CHEMBL4283775 | COc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc2c(C)cccc2C)C(C)C)cc(C(F)(F)F)c1 |
CHEMBL4283776 | CCc1ccccc1Nc1c(N)sc2ccccc12.Cl |
CHEMBL4283777 | C=C1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)NCCNC(=S)Nc5ccc(C(F)(F)F)cc5)CC[C@]4(C)CC[C@]23C)C(C)(C)C1=O |
CHEMBL4283778 | CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(C4CC4)cn23)CC1 |
CHEMBL4283779 | [N-]=[N+]=NCCOCCOCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1 |
CHEMBL4283780 | COc1ccc2nc(NC(=O)CN/C(C)=C3\C(=O)C=C4Oc5c(C(C)=O)c(O)c(C)c(O)c5[C@@]4(C)C3=O)sc2c1 |
CHEMBL4283781 | O=[N+]([O-])c1cn(CC(O)Cn2c3ccccc3c3ccccc32)cn1 |
CHEMBL4283782 | COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCCCC3)nc2cc1OCc1ccccc1 |
CHEMBL4283865 | O=C1c2ccccc2C(=O)c2[nH]c(-c3csc(Br)n3)nc21 |
CHEMBL4283866 | O=P(O)(O)C(O)(CCNc1ncnc2ccccc12)P(=O)(O)O |
CHEMBL4283867 | Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(C(C)(C)C)cc1 |
CHEMBL4283868 | O=[N+]([O-])/C=C\c1ccc(Cl)cc1 |
CHEMBL4283869 | CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)NC(CO)C(=O)O)C(=O)[C@@]12C |
CHEMBL4283953 | NC(=O)c1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1 |
CHEMBL4283954 | CCC1Cc2cc(OC(C)C)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21 |
CHEMBL4283955 | COC(=O)CCCNC(=O)[C@H](O)C(C)(C)CO |
CHEMBL4283956 | COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(c1ccsc1)C2 |
CHEMBL4284033 | O=C1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CCN1 |
CHEMBL4284034 | Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cncc(Cl)n3)n2)c1 |
CHEMBL4284035 | O=C1OCC(c2ccc(O)c(O)c2)=C1c1ccc(O)cc1 |
CHEMBL4284036 | O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(-c3ccc(Cl)cc3)cc(Cl)cn12 |
CHEMBL4284117 | CC1(C)CC(c2cc(-c3ccc(Cl)cc3)n(-c3ccccn3)n2)CC(C)(C)O1 |
CHEMBL4284118 | O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)NCCc1ccncc1 |
CHEMBL4284119 | CCCNC(=S)Nc1ncnc2c1cnn2CCN1CCCCCC1 |
CHEMBL4284120 | CC(=O)n1nc(C)c(-c2cccc(Cl)c2)c1N |
CHEMBL4284121 | CC(C)=CC[C@@H](OC(=O)CCCC[C@@H]1CCSC(c2ccc(Cl)cc2Cl)S1)C1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL4284210 | CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3cccc(OC)c3)cc2)n(CCCC)c1=O |
CHEMBL4284211 | Cc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F |
CHEMBL4284212 | O=C(Nc1cccc(Cl)c1)Nc1ncccc1OCc1ccccc1Cl |
CHEMBL4284213 | CC[C@@]12CCCN3CC[C@]4(c5c(ccc6c5O[C@@]57[C@@H]8N9CCC[C@]8(CC)C[C@@H]6N5c5ccccc5[C@]7(O)CC9)N(C=O)[C@@H]4CC1)[C@H]32 |
CHEMBL4284214 | COc1ccc(-c2ccc(O)c(/C(Cc3ccccc3)=N/O)c2)cc1 |
CHEMBL4284215 | CCOC(=O)C1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(CCc3ccc(OC)cc3)c21 |
CHEMBL4284216 | COc1cc(C(=O)c2cnn(-c3ccccc3Br)c2N)cc(OC)c1OC |
CHEMBL4284286 | N#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)cc1C(F)(F)F |
CHEMBL4284287 | CCc1nn(C)c(CO/N=C\c2c(C)nn(C)c2Oc2ccc(OC)cc2)c1Cl |
CHEMBL4284288 | COc1ccccc1-c1nc2c([nH]1)C(=O)c1ccccc1C2=O |
CHEMBL4284289 | Nc1sc2c(-c3cncc4ccccc34)cccc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4284380 | CCC(C)Oc1c(-c2ccc(OC)c(OC)c2)oc2ccccc2c1=O |
CHEMBL4284381 | N#Cc1cc(OC(F)(F)F)cc(C(=O)N2CCN([C@@H](C(=O)NCc3ccccc3)c3ccccc3)CC2)c1 |
CHEMBL4284382 | O=C(N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c1ccncc1 |
CHEMBL4284383 | CCCCCCC(O)(Cn1cncn1)c1cccc(Cl)c1 |
CHEMBL4284384 | N#Cc1cnn(-c2ccc(F)cc2)c1NC(=O)c1cc2cc(Br)ccc2oc1=O |
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