chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL3309640 | CN(C)CCCNc1nc2cccc(N)c2o1 |
CHEMBL3309642 | Nc1ccc2nc(N)oc2c1 |
CHEMBL6787 | CNc1ncnc2c1ncn2Cc1cc(F)ccc1F |
CHEMBL6879 | CN(C(=O)[C@H](CC#Cc1cccnc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 |
CHEMBL6880 | CCNc1cccnc1N1CCN(C(=O)c2ccc3ccccc3n2)CC1 |
CHEMBL6881 | COc1ccc2c(c1)Cc1c(O)ncnc1N2 |
CHEMBL3309750 | N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCc1ccccc1 |
CHEMBL6251 | N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O |
CHEMBL6252 | O=C(O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 |
CHEMBL6253 | C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C)C1CC[C@@H]2OC1CC1 |
CHEMBL6254 | O=C(c1ccccc1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl |
CHEMBL6255 | COCCCNC(=O)/C=C/c1ccc(C(C)C)cc1 |
CHEMBL6256 | CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(NC)c3c2F)C1 |
CHEMBL6558 | CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)[C@H](C4=CC(=O)OC4)C(=O)CC32O)C1 |
CHEMBL6559 | CCCC(=O)N(CCC)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C |
CHEMBL6277 | CN1CCCCC1CN1CCN(Cc2ccncc2)CC1 |
CHEMBL6278 | Cc1ccccc1Sc1cncc2sc(C(N)=O)cc12 |
CHEMBL6279 | Cn1cc(C2=C(c3cn(CCC/N=C(\N)N[N+](=O)[O-])c4ccccc34)C(=O)NC2=O)c2ccccc21 |
CHEMBL6482 | CCCCN1CCN2CC(c3ccccc3)c3ccccc3C2C1 |
CHEMBL6200 | c1cncc([C@@H]2CCCN2)c1 |
CHEMBL6201 | Cn1c(CC(=O)O)cc(CO)c1C(=O)c1ccc(Cl)cc1 |
CHEMBL6202 | COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(=O)NCCC(C)C)C2)cc(OC)c1OC |
CHEMBL6203 | COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(=O)c3ccccc3Cl)C2)cc(OC)c1OC |
CHEMBL6204 | COc1ccc(-c2c(-c3ccccn3)nc3n2CCC3)cc1 |
CHEMBL6205 | Cn1cc(C2=C(c3cn(CCCO)c4ccccc34)C(=O)NC2=O)c2ccccc21 |
CHEMBL6206 | O=C1O/C(=C/Br)CCC1c1cccc2ccccc12 |
CHEMBL6207 | c1ccc2c(c1)c1cc[n+]2Cc2ccc3c(c2)Cc2cc(ccc2-3)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1 |
CHEMBL3309644 | CN(C)CCCNc1ccc2nc(N)oc2c1 |
CHEMBL6882 | C=CCOc1ccc(C(=O)OCC(O)CNC(C)(C)C)cc1 |
CHEMBL6883 | CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C(C)C)[C@H](C)[C@@H]3O |
CHEMBL6612 | NC(=O)c1cc2c(Sc3ccc(Cl)c(Cl)c3)cncc2s1 |
CHEMBL6613 | CCOC(=O)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 |
CHEMBL3309756 | CCc1ccc2c(c1)C(=O)c1nc3ccccc3c(=O)n1-2 |
CHEMBL3309757 | CCCc1ccc2c(c1)C(=O)c1nc3ccccc3c(=O)n1-2 |
CHEMBL6342 | COc1cc2nc(N3CCN(C(=O)/C(F)=C/c4ccccc4)CC3)nc(N)c2cc1OC |
CHEMBL6343 | COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(NC(=O)CBr)cc4)CC3)nc(N)c2cc1OC |
CHEMBL6344 | Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccc(Cl)cc1Cl |
CHEMBL6345 | O=C1c2cc(O)c(O)cc2-c2cc(O)c(O)cc21 |
CHEMBL6346 | O=C(C1CCCCN1)N1CCN(Cc2cccnc2)CC1 |
CHEMBL6281 | CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(-c4ccc(O)cc4)nn3)[C@H]2S1(=O)=O |
CHEMBL6365 | O=c1oc2ccccc2c2cc(O)c(O)cc12 |
CHEMBL6366 | COc1cc2nc(N3CCN(C(=O)COc4ccccc4)CC3)nc(N)c2cc1OC |
CHEMBL6367 | CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1 |
CHEMBL6299 | CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4nccs4)c3c2F)C1 |
CHEMBL6300 | COC(=O)[C@@H](N)CNC(=O)Nc1ccc([N+](=O)[O-])cc1.Cl |
CHEMBL6301 | CC(=O)/C=C/CC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12 |
CHEMBL6302 | COc1cc2nc(N3CCN(/C(S)=N/c4ccc(NC(=S)N5CC5)cc4)CC3)nc(N)c2cc1OC |
CHEMBL3309647 | COc1ccc(C2C3=C(COC3=O)Nc3c2c2cccnc2c2ncccc32)cc1F |
CHEMBL6766 | CCCNC(=O)CC1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 |
CHEMBL6767 | C#CCOc1noc2c1CNCC2.Cl |
CHEMBL6770 | CCNc1cccnc1N1CCN(C(=O)c2cc3ccccc3s2)CC1 |
CHEMBL3310092 | C[C@@H](O)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N(C)C)c1=O |
CHEMBL3310095 | COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(N)=O)c1=O |
CHEMBL7059 | CC(C)Nc1ncnc2c1ncn2Cc1ccccc1F |
CHEMBL7060 | COc1ccc2c(c1OC(C)=O)-c1cc(O)cc3c1C(C2)N(C(=O)CN(CCCl)CCCl)CC3 |
CHEMBL7061 | C=C1[C@@H](CC(N)=O)[C@H]1CCCCCCCC |
CHEMBL36 | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 |
CHEMBL7156 | O=C(Cc1ccccc1)NCCNCC(O)COC(=O)c1ccccc1F |
CHEMBL3310161 | CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCCCCCCCN(C)CCCCCCCCCCn2c(Cc3ccc(OCC)cc3)nc3cc(C(=O)N(CC)CC)ccc32)cc1 |
CHEMBL3310165 | CCOc1ccc(Cc2nc3cc(C(=O)NCCCN(C)C)ccc3n2CCC(C)C)cc1 |
CHEMBL3310166 | CCOc1ccc(Cc2nc3cc(C(=O)NCCCCCCCCCCN(C)CCCCCCCCCCNC(=O)c4ccc5c(c4)nc(Cc4ccc(OCC)cc4)n5CCC(C)C)ccc3n2CCC(C)C)cc1 |
CHEMBL6637 | C/C(=C\Cn1oc(=O)[nH]c1=O)c1ccc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc1 |
CHEMBL6720 | O=C1Nc2ccc(Br)cc2C12OCCO2 |
CHEMBL6721 | CCC1CC(CC)c2cc3c(C(F)(F)F)cc(=O)oc3cc2N1 |
CHEMBL6661 | CC(C)(C)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 |
CHEMBL1163131 | Cc1ccc(S(=O)(=O)N2CC=CC2=O)cc1 |
CHEMBL6742 | CC1(C)N=C(N)N=C(N)N1c1ccccc1 |
CHEMBL6743 | CCOC(=O)c1cc2ccccn2/c(=N/c2ccc(F)cc2)n1 |
CHEMBL6744 | CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCCCCCN2CCCC2)cc1)c1ccccc1 |
CHEMBL6857 | Brc1cccc2c3c([nH]c12)CNCC3 |
CHEMBL6859 | CCCOc1noc2c1CNCC2.Cl |
CHEMBL6860 | CCCCOc1noc2c1CNCC2.Cl |
CHEMBL6861 | CC(C)OC(=O)c1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2 |
CHEMBL6594 | Cc1cc(CCCCCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1 |
CHEMBL7157 | O=C(Cc1cccs1)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1 |
CHEMBL7158 | O=C1C(=O)N(Cc2ccccc2)CC1c1ccccc1 |
CHEMBL7159 | Cc1c([N+](=O)[O-])oc2ccc3c(c12)CCCC3 |
CHEMBL7160 | N[C@@H]1CCc2c(ccc(O)c2O)[C@H]1O |
CHEMBL7303 | COC(=O)C1=CCCN(C)C1 |
CHEMBL7304 | CCOC(=O)C1=C(O)C(=O)N(Cc2ccco2)C1 |
CHEMBL3310170 | O=c1c2sc3ccccc3c2nnn1-c1ccccc1 |
CHEMBL6723 | CNc1ncnc2c1ncn2Cc1ccc(F)cc1F |
CHEMBL6724 | Nc1ccc(S(N)(=O)=O)cc1Br |
CHEMBL6812 | Cc1c(NC(=O)Cc2ccc(Cl)c(Cl)c2)ccc2nc(N)nc(N)c12 |
CHEMBL6813 | CCC1CCN=C(N)C1 |
CHEMBL6814 | CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N=C=S)cc2C1=O |
CHEMBL6815 | Nc1nc(O)c2cc(Sc3ccc(Cl)c(Cl)c3)ccc2n1 |
CHEMBL6817 | CN(C)c1ncnc2c1ncn2Cc1c(F)cccc1F |
CHEMBL3310292 | N#CC1(c2cc(CC(=O)O)cc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CC1 |
CHEMBL6746 | Brc1cccc2c3c([nH]c12)C=NCC3 |
CHEMBL6747 | CCN1CCN2CC(c3ccccc3)c3ccccc3C2C1 |
CHEMBL6834 | CC1=CC2[C@](O)(CC(CO)=C(C)[C@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)CCCCCCC[C@H]4C[C@@H]4C)C[C@@H](C)[C@]23O)C1=O |
CHEMBL6835 | COCc1c2ccoc2c(OC)c2oc(=O)ccc12 |
CHEMBL412 | CC12CCC3c4ccc(O)cc4CCC3C1CCC2O |
CHEMBL3309976 | COc1cc(O)ccc1/C=C1\SC(=O)NC1=O |
CHEMBL3309979 | Nc1cccc(CCc2nc3ccccc3c3nc(N)nn23)c1 |
CHEMBL3309990 | Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1 |
CHEMBL6595 | Cc1cc(CCCCCOc2ccc(-c3nc(C)c(C)o3)cc2)on1 |
CHEMBL6596 | CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCCCCCCN(C)C)cc1)c1ccccc1 |
CHEMBL6597 | CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(N=[N+]=[N-])ccc1-2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.