chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4292267 | N#Cc1cccc(S(=O)(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1 |
CHEMBL4292268 | CCC(C)CN(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(CC(C)CC)C(=O)CN(Cc1ccc(OC)cc1)C(=O)CN(C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)c1ccccc1)C(C)c1ccccc1)C(N)=O)C(=O)CN(Cc1ccc(OC)cc1)C(=O)CN(C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)c1ccccc1)C(C)c1ccccc1 |
CHEMBL4292269 | CCN(CC)Cc1ncccc1O |
CHEMBL4292270 | COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)c(CC=C(C)C)c1 |
CHEMBL4292271 | NS(=O)(=O)c1ccc(O)c(NC(=O)NCc2ccccc2)c1 |
CHEMBL4292272 | COc1cc(C(=O)NC(=[Se])Nc2ccc([Se][Se]c3ccc(NC(=[Se])NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)cc2)cc(OC)c1OC |
CHEMBL4292353 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=... |
CHEMBL4292354 | O=C(NO)c1ccc(CNc2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)cc1 |
CHEMBL4292355 | O=C1NC(=S)S/C1=C\c1ccc(OCN2C(=O)c3ccccc3C2=O)cc1 |
CHEMBL4292356 | c1ccc([C@H]2C[C@@H]2NCc2cccnc2)cc1 |
CHEMBL4292445 | CCC/N=C1\S/C(=C\c2ccc(C(=O)OCc3oc(=O)oc3C)cc2)C(=O)N1c1ccccc1O |
CHEMBL4292446 | COc1cc2oc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc(=O)c2cc1OC |
CHEMBL4292447 | CC(C)N(CCCNC(=O)Nc1ccc(C(F)(F)F)cc1)C[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O |
CHEMBL4292448 | CCCCCCn1cc(C(=O)O)nn1 |
CHEMBL4292449 | CCOC(=O)c1oc2ccc(CC(=O)c3c(C)cc(O)cc3O)cc2c1C |
CHEMBL4292525 | O=C(Nc1cc(O)cc(Cc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1 |
CHEMBL4292526 | CCCCN(CCCC)Cc1cc2cc(c1O)Oc1ccc(cc1)CCc1ccc(CN(CCCC)CCCC)c(O)c1-c1ccc(cc1O)CC2 |
CHEMBL4292527 | CC(C)(C)c1ccc(-c2ccsc2C(=O)c2ccccc2Cl)cc1 |
CHEMBL4292528 | O=C(Cn1cc(-c2ccc(C(=O)O)cc2)nn1)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO |
CHEMBL4292529 | CCn1c2ccccc2c2cc(C(=O)c3ccc(C)c4ccccc34)ccc21 |
CHEMBL4292530 | CC(C)c1ccc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)cc1 |
CHEMBL4292531 | O=c1cc(-c2ccccc2)oc2cc(OCCOCCn3cc(CCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)ccc12 |
CHEMBL4292607 | C=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@]3(O)C(=O)C[C@H]4[C@H](C)[C@@H](OC(C)=O)[C@@H](O)C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(C)C |
CHEMBL4292608 | CN1CCN(S(=O)(=O)c2ccc(CNC(=O)c3cc(Cl)ccc3O)cc2)CC1 |
CHEMBL4292609 | CCCN1CC(=O)N2Cc3c(c4cc(OCc5ccccc5)ccc4n3Cc3ccc(C(=O)NO)cc3)CC2C1=O |
CHEMBL4292610 | CCOc1ccc(OC)cc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)c3cccnc23)c2ccc(C#N)cc21 |
CHEMBL4292611 | O=S1(=O)C=C(S[C@H](O)[C@@H](O)S)c2ccccc21 |
CHEMBL4292612 | COCCc1c[nH]c2ncnc(-c3ccc4c(c3)N(C#N)CCO4)c12 |
CHEMBL4292613 | CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1cccnc1 |
CHEMBL4292614 | Cc1cccc2cc(-c3ccccc3)oc12 |
CHEMBL4292697 | COc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(C#N)cc1 |
CHEMBL4292698 | CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1)C(C)C |
CHEMBL4292699 | O=c1ccc2ccc(OCCCCCCCCn3ccnc3-c3ccccc3)cc2o1 |
CHEMBL4292700 | CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc([C@H]4CC[C@@H](C(N)=O)CC4)c23)CC1 |
CHEMBL4292701 | Cc1c(-c2ccc(Cl)c(Cl)c2)c(N)nn1C(=O)c1cccnc1 |
CHEMBL4292776 | COc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCOCC6)c(OC)cc45)c(F)c3)cc3cccnc32)cc1 |
CHEMBL4292777 | Cc1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 |
CHEMBL4292778 | O=c1cc(-c2cccc(Cl)c2)oc2ccc3ccccc3c12 |
CHEMBL4292779 | CC1(C)Oc2cc(NS(=O)(=O)c3ccc(F)cc3F)ccc2NC1=O |
CHEMBL4292780 | Nc1ccccc1NC(=O)c1ccc(CSC(=S)N2CCCC2)cc1 |
CHEMBL4292854 | O=C(CCc1nnc(-c2ccc(F)cc2Br)o1)Nc1ccc2c(c1)c1ccccc1n2CCO |
CHEMBL4292855 | COc1cc(/C=C2\C(=O)OCC2Cc2ccc3c(c2)OCO3)cc(OC(=O)[C@@H](N)c2ccccc2)c1OC.Cl |
CHEMBL4292856 | C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(Cl)c2)n1)C1CC1 |
CHEMBL4292857 | CCOc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(-c2ccccc2)n1 |
CHEMBL4292858 | O=C1c2ncccc2C(=O)c2[nH]c(-c3ccccn3)nc21 |
CHEMBL4292935 | Cc1nc2c(O)c(Br)cc(Br)c2cc1C(=O)NCc1ccccc1 |
CHEMBL4292936 | C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)C(=O)OCc2ccccn2)[C@@H]1CCC1=CCOC1=O |
CHEMBL4292937 | Cc1cccc(C(=O)n2cc(-c3cccnc3)c3cccnc32)c1 |
CHEMBL4292938 | CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc2c(N)noc2c1)C(C)C |
CHEMBL4292939 | COc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 |
CHEMBL4292940 | O=C(O)CN1C(=O)/C(=C/c2nc3ccccc3n2CC(=O)c2ccc(F)cc2)SC1=S |
CHEMBL4293028 | CC(C)C(c1ccccc1)n1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1 |
CHEMBL4293029 | Cc1cc2c(cc1C)[n+]([O-])c(C(=O)NCCNc1ccnc3cc(Cl)ccc13)c(C)[n+]2[O-] |
CHEMBL4293030 | Nc1nc(OCc2ccccc2F)c2nn[nH]c2n1 |
CHEMBL4293031 | FC(F)(F)c1ccc(/C=N/N=c2/scc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1 |
CHEMBL4293120 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1ccc2c(=O)c3ccccc3oc2c1 |
CHEMBL4293121 | COc1ccc(-c2ncc3c(c2F)-c2[nH]c4c(c2CC3)C(=O)NCC42CN(C)C2)cn1 |
CHEMBL4293122 | COc1ccc(NC(=S)N/N=C/c2ccc(Cl)c(Cl)c2)cc1 |
CHEMBL4293123 | CCCCc1c(-c2ccc(OC)cc2)nc(N)nc1-c1ccc(OC)cc1 |
CHEMBL4293207 | O=C(NCCc1ccc(O)cc1)C(=O)Nc1ccc(Cl)cc1 |
CHEMBL4293208 | O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccc(Cl)cc2)CC1 |
CHEMBL4293209 | CC1CCC(c2ccc3oc4nc(N)c(C(=O)O)cc4c(=O)c3c2)CC1 |
CHEMBL4293210 | O=C(O)c1cc(C(F)F)cs1 |
CHEMBL4293211 | N#Cc1cccc(S(=O)(=O)N[C@@H]2CCN(Cc3ccc(-c4ccccc4)cc3)C2)c1 |
CHEMBL4293291 | O=C(Cc1cccnc1)c1ccc(O)c(O)c1O |
CHEMBL4293292 | CCN(CC)C(=O)COc1ccc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)cc1OC |
CHEMBL4293293 | O=C(Nc1ccccc1)c1onc2ccccc12 |
CHEMBL4293294 | FC(F)c1cncc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1 |
CHEMBL4293374 | Fc1cc(F)c(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1Cl |
CHEMBL4293375 | CCCCN(Cc1ccc(O)c(OC)c1)Cc1ccc(O)c(OC)c1 |
CHEMBL4293376 | O=C(Nc1cccc2cccnc12)c1ccc(C2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 |
CHEMBL4293377 | CC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2I)cc1 |
CHEMBL4293461 | O=C(c1cccc(CCl)c1)C(Cl)Cl |
CHEMBL4293462 | FC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(-c3nccc(C(F)(F)F)n3)n2)C1 |
CHEMBL4293463 | O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ncccc1OCc1cccc(Cl)c1 |
CHEMBL4293464 | O=c1c2cnn(-c3ccccc3)c2ncn1Cc1cn(-c2ccccc2F)nn1 |
CHEMBL4293552 | CC(C#N)Nc1nc(Nc2ccnc(C(C)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1 |
CHEMBL4293553 | O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCc2ccc(Br)cc2)[C@H]1c1ccccc1 |
CHEMBL4293554 | NC(=O)c1ccc(COc2ccc(C(N)=O)cc2)cc1 |
CHEMBL4293555 | Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(/C=C/CC(=O)NC(CO)(CO)CO)cc1 |
CHEMBL4293556 | Nc1oc2cnccc2c1Nc1cccc(F)c1 |
CHEMBL4293635 | CCOC(=O)c1cc(-c2ccccc2Cl)c2c(C)c(-c3ccncc3)c(C)cc2n1 |
CHEMBL4293636 | Cc1nn(-c2cc(C(=O)O)ccn2)c(O)c1-c1ccccc1 |
CHEMBL4293637 | CN(C(=O)CCCCC(=O)N(C)c1ccc(C(=N)N)cc1)c1ccc(C(=N)N)cc1.Cl.Cl |
CHEMBL4293638 | NC1=NC2(CCCCC2)NC(Nc2cccc(Cl)c2)=N1 |
CHEMBL4293722 | CN(C)Cc1ncccc1O |
CHEMBL4293723 | N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)[C@@H](N)CCCCNC(=O)C(N)CCCCN=C(N)N)C(=O)O |
CHEMBL4293724 | COc1ccc([C@H]2[C@H](CO)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O |
CHEMBL4293725 | COc1ccc2c(c[n+]3c4c2cc(Cc2ccc(F)cc2F)c2c5c(cc(c24)CC3)OCO5)c1OC.[Br-] |
CHEMBL4293726 | O=C(Nc1nc(CCCO)c(CCO)s1)c1ccc(CNc2ccccc2C(F)(F)F)cc1 |
CHEMBL4293727 | 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)CC1c1ccccc1 |
CHEMBL4293728 | CCOC(=O)c1c(C)oc2ncnc(Nc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)c12 |
CHEMBL4293817 | CC1(C)CCC[C@H]2[C@]3(C)CC[C@]4(C)CCC[C@H]4[C@H]3C[C@@H](O)[C@@]21O |
CHEMBL4293818 | O=C(O)CCN1C(=O)/C(=C/c2nc3ccccc3n2Cc2ccccc2F)SC1=S |
CHEMBL4293819 | CCCCNc1nc(N)nc2c1CN(Cc1cccc(Cl)c1Cl)CC2 |
CHEMBL4293820 | COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)Cn3cc(CCC5C(=O)c6ccccc6C5=O)nn3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC |
CHEMBL4293821 | Cc1cc(O)ccc1-c1ccc(-c2ccc(OCCN3CCCCC3)cc2C)[se]1 |
CHEMBL4293904 | Cc1nnn2c1-c1ccc(-c3cc[nH]n3)cc1C(c1ccc(Cl)cc1)=NC2 |
CHEMBL4293905 | Cc1ccc2oc(-c3cccc(NC(=O)Nc4ccc(Cl)cc4)c3)nc2c1 |
CHEMBL4293906 | CNc1nc(N[C@H]2[C@H]3CC[C@@H]2CN(c2cc(C)ncn2)C3)nc2c1C(C)(C)CCN2c1ccc(F)cc1 |
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