chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4292064 | O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2/C1=N/c1ccc(Br)cc1 |
CHEMBL4292065 | FC(F)(F)c1cccc(-c2nc(NCC3CC3)cc(NCC3CC3)n2)n1 |
CHEMBL4292066 | CCCCNc1nc(N)nc2c1CN(Cc1cccs1)CC2 |
CHEMBL4292067 | FC(F)(F)Oc1ccccc1CCn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1 |
CHEMBL4292068 | 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 |
CHEMBL4292143 | Cc1ccc(Sc2cc(=O)n(O)c(=O)[nH]2)cc1 |
CHEMBL4292144 | C[C@H](CC(=O)N1CCC(O)(Cn2cnc(NCCN3CCOCC3)cc2=O)CC1)c1ccccc1 |
CHEMBL4292145 | CC(C)c1cc(C(=O)Nc2nc(CN3CCCCC3)cs2)no1 |
CHEMBL4292146 | O=C1c2ccccc2C(=O)N1CCc1cn(CCOCCOCCOc2ccc(-c3cc(=O)c4cc(F)ccc4o3)cc2)nn1 |
CHEMBL4292147 | COc1ccc(C(=O)NCc2cccc(-c3cn4c(n3)CCC4)c2)cc1 |
CHEMBL4292232 | CC(C)[C@H]1C[C@@H](O)[C@]2(C)C[C@H]3[C@@H]([C@H](O)C[C@H]3CO)[C@@](C)(O)C/C=C/12 |
CHEMBL4292233 | O=C(Oc1cccc(-c2ccccc2)c1)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2cccc(-c3ccccc3)c2)[C@H]1c1ccccc1 |
CHEMBL4292234 | Cc1c(CN2CCOCC2)cc(-c2ccc(C(F)(F)F)cc2)n1-c1ccc(F)cc1 |
CHEMBL4292235 | Cc1ccc(NC(=O)c2cc(=O)c3cc(/C=C/C(=O)OCCN(C)C)ccc3o2)cc1 |
CHEMBL4292331 | C[C@H]1CNC[C@@H](C)N1c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c(N)c4)cnn3c2)cc1 |
CHEMBL4292332 | O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCC(F)(F)F)[C@H]1c1ccccc1 |
CHEMBL4292333 | CNc1nc(-c2cc(N[C@H]3CC[C@H](NCCOC)CC3)ncc2Cl)cs1 |
CHEMBL4292334 | C[C@@H](c1ccccc1)N(CC(N)=O)C(=O)CN(C(=O)CN(CCCCNC(=N)N)C(=O)CN(C(=O)CN(C(=O)CN(CCCCNC(=N)N)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 |
CHEMBL4292417 | Cc1nc2ccccc2c(-c2ccccc2Cl)c1C(OC(C)(C)C)C(=O)O |
CHEMBL4292418 | Fc1cccc(-c2ccc(-c3cn4c(n3)CCC4)cc2)c1F |
CHEMBL4292419 | C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COC(=O)CCC(=O)NCCCCNC(=O)c6cc7ccc(N(CC)CC)cc7oc6=O)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL4292420 | O=C(O)c1cc(O)c(-c2ccccc2)nc1-c1ccccc1 |
CHEMBL4292421 | CN1CCN(CCCOc2ccc(/C=C3\COc4ccccc4C3=O)cc2)CC1 |
CHEMBL4292501 | CCOP(=O)(OCC)C(Nc1ccc(C)cc1)c1cc2ccccc2[nH]c1=O |
CHEMBL4292502 | C[C@H](C(=O)N(Cc1ccc(C2CCOCC2)cc1)c1ccc(C(=O)[O-])c(O)c1)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.[Na+] |
CHEMBL4292503 | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccc(Cl)cc2)[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 |
CHEMBL4292504 | Cc1c(N)cccc1-c1ccc(C(=O)c2cc(F)c(F)c(O)c2F)s1 |
CHEMBL4292505 | Cc1ccc(C(=O)c2cnc(N)n2-c2ccccc2Cl)cc1 |
CHEMBL4292506 | O=C(COc1ccc(Cl)cc1)Nc1nc(-c2ccc(Cl)cc2)cs1 |
CHEMBL4292579 | CC(C)[C@@H]1NC(=O)C2=CC3=C4CCCC4=C4C=C(S[C@]4(C)[C@@]3(C)S2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN)NC1=O |
CHEMBL4292580 | O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](NCc2ccccc2)C1 |
CHEMBL4292581 | 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)c7ccc(Cl)cc7)CC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
CHEMBL4292582 | CCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3C2CCCCC2)cc1.Cl |
CHEMBL4292583 | C=CC(=O)N(C)[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(CCN4CCCC4)cc3)n2)C1 |
CHEMBL4292672 | CCN(CC)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)c(OC)n1 |
CHEMBL4292673 | Clc1cccc(Cn2cnc(-c3cc(-c4nn[nH]c4I)ccn3)c2)c1Cl |
CHEMBL4292674 | CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(S(=O)(=O)NCCOCCOCCNCCCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)N3CCN(CCOCCO)CC3)cc2)C1 |
CHEMBL4292675 | CN1C(=O)C=CCC12CCN(Cc1ccc(Oc3ccc(OC(F)(F)F)cc3)cc1)CC2 |
CHEMBL4292752 | CCCCOc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc1CC2 |
CHEMBL4292753 | FC(F)(F)c1ccccc1-c1ncnc2c1cnn2CCN1CCCCC1 |
CHEMBL4292754 | Fc1cccc(F)c1C#Cc1cnc2c(F)cccc2c1 |
CHEMBL4292755 | Cc1cc(Nc2nc(-c3ccccc3)nc3cc(N4CCN(C)CC4)ccc23)n[nH]1 |
CHEMBL4292832 | CC(C)(C)c1ccc(-c2cccc(COc3ccc(C#CC(=O)O)cc3)c2)cc1 |
CHEMBL4292833 | Cc1cccc2nc(N/N=C\c3ccc(O)c(Br)c3)sc12 |
CHEMBL4292834 | CC(C)Cc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)cc1 |
CHEMBL4292835 | COc1cc2c(c(O)c1Cl)C(=O)c1c(O)cc(C[C@H](C)O)cc1[C@@H]2[C@H]1c2cc(C[C@H](C)O)cc(O)c2C(=O)c2c1cc(OC)c(Cl)c2O |
CHEMBL4292836 | CCOC(=O)C1=C(N)Oc2cc3c(cc2C1c1cc(Br)c(OC)c(OC)c1)CCCN3 |
CHEMBL4292910 | O=C(c1ccc(-c2ccc3[nH]ccc3c2)s1)c1cc(F)c(F)c(O)c1F |
CHEMBL4292911 | O=C(O)C#Cc1ccc(OCc2cccc(-c3ccccc3OC(F)(F)F)c2)cc1 |
CHEMBL4292912 | Cc1ccc(CN(c2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 |
CHEMBL4292913 | COc1ncnc2c1c1cc(Cl)ccc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F |
CHEMBL4292914 | Cc1ccc2c(c1)CCC2N1CCC(N(C)C(=O)N[C@@H](C)c2ccc(C#CC3CC3)c(Cl)c2Cl)CC1 |
CHEMBL4293001 | CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)ccc21 |
CHEMBL4293002 | COC(=O)c1cc2c3ccccc3n(Cc3cccc(C(F)(F)F)c3)c2c(-c2cn(C(C)=O)c3ccccc23)n1 |
CHEMBL4293003 | CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C |
CHEMBL4293004 | CC(C)(C)c1cc(/C=N/NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(C(C)(C)C)c1O |
CHEMBL4293005 | CNc1nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)nc2c1C(C)(C)CN2C1CC(F)(F)C1 |
CHEMBL4293006 | COC1=Cc2cn([C@@H](Cc3ccccc3)C(=O)O)c(=O)c3ccc(-c4ccccc4)c(c23)C1=O |
CHEMBL4293095 | Cc1nc(Nc2cccc3cccnc23)c(C)c(C)c1O |
CHEMBL4293096 | COCCc1ccnc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1 |
CHEMBL4293097 | C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)OCCCN2CCOCC2)CC[C@H]1C |
CHEMBL4293098 | Cc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ccc(-c3ccccn3)cn2)s1 |
CHEMBL4293099 | COc1cccc(-c2nn(Cc3ccc(NC(=O)OCCCCN(C)C)cc3)c(=O)c3ccccc23)c1 |
CHEMBL4293100 | Cc1cccc(C)c1-c1cccc(COc2ccc(NC(=O)C(=O)O)cc2)c1 |
CHEMBL4293182 | O=S1(=O)N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)CCCN1C1CCCCC1 |
CHEMBL4293183 | CO/N=C(/C)COc1cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2c1C |
CHEMBL4293184 | C[C@@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)cc1)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F |
CHEMBL4293185 | CCCCNc1nc(N)nc2c1CN(C(=O)c1cnc(N)s1)CC2 |
CHEMBL4293186 | CNC(=O)c1ccc(CN(C)C(=O)c2cc(C(C)C)c(O)cc2O)cc1 |
CHEMBL4293187 | COc1cc2oc(-c3ccc(OCCCCCOC(=O)c4ccc(N(CCCl)CCCl)cc4)cc3)cc(=O)c2c(O)c1OC |
CHEMBL4293188 | CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)c2cccc(C#N)c2)CC12CC2 |
CHEMBL4293264 | O=C(CCCl)Nc1ccc(S(=O)(=O)Oc2ccccc2I)cc1 |
CHEMBL4293265 | COc1ccc([C@H]2[C@H](NC(=O)c3ccco3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O |
CHEMBL4293266 | NC(=[Se])c1ccc(S(N)(=O)=O)cc1 |
CHEMBL4293267 | Cl.Cn1c(C(=O)OCc2ccccc2)nc2cccc(OC3CCNCC3)c21 |
CHEMBL4293352 | O=S1(=O)CCCCN1CC(O)Cn1c2ccc(F)cc2c2ccc(F)cc21 |
CHEMBL4293353 | C#CCNc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1 |
CHEMBL4293354 | Cc1nc2c(c(=O)[nH]1)CCN(S(=O)(=O)c1cccc3nsnc13)C2 |
CHEMBL4293355 | Cl.NCC(=O)Oc1ccc2c(=O)c3ccccc3oc2c1 |
CHEMBL4293431 | O=c1cc([C@@H]2C[C@@H]2c2ccccc2)c2cc(C(c3ccc(Cl)cc3)n3ccnc3)ccc2[nH]1 |
CHEMBL4293432 | CCCCCCCCN(CCCCCCCC)C(=S)[S-].[Na+] |
CHEMBL4293433 | C=CC(=O)N1CCN(C(=O)CNc2cc(I)c(Cl)cc2O)CC1 |
CHEMBL4293434 | CN(C/C=C/c1ccccc1F)Cc1ccc2c(c1)OCCO2.Cl |
CHEMBL4293528 | COC(=O)N1CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1 |
CHEMBL4293529 | COc1ccc(S(=O)(=O)Nc2cccc(CC(=O)O)c2)c2ccccc12 |
CHEMBL4293530 | CCCCCCCCCCCC(=O)NC(CCCN(O)C=O)C(O)C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H]1CCCN(O)C(=O)CC(C)OC(=O)[C@H]([C@@H](O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O |
CHEMBL4293531 | O=c1[nH]c2cc3c(cc2cc1-c1nc2cc(F)ccc2[nH]1)OCO3 |
CHEMBL4293532 | Cn1c(Cc2ccccc2C(F)(F)F)nc(C(=O)CCc2ccccc2)c(O)c1=O |
CHEMBL4293605 | Cc1cccc(C(=O)n2cc(-c3noc(C)n3)c3cccnc32)c1 |
CHEMBL4293606 | CC1CCCN(Cc2csc(NC(=O)c3c[nH]nc3C3CC3)n2)C1 |
CHEMBL4293607 | CC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnn4ccc([C@H](C)CC(N)=O)c34)CC2)CC1 |
CHEMBL4293608 | Cc1ccc2c(c1)CCC2N1CCC(N(C)C(=O)N[C@@H](C)c2ccc(C#C[Si](C)(C)C)c(Cl)c2Cl)CC1 |
CHEMBL4293609 | COc1cc(OC2CCC(OCc3ccccc3C)CC2)cc(-c2cccc(F)c2)c1CCNC(C)=O |
CHEMBL4293610 | Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(-c5ccc(-c6cn(CCOCCOCCOc7ccc(-c8cc(=O)c9cc(C)ccc9o8)cc7)nn6)cc5)nn4)cc3)cc(=O)c2c1 |
CHEMBL4293611 | C=C1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)NCCNC(=S)Nc4ccc(C(F)(F)F)cc4)CC[C@]23C)C(C)(C)C1=O |
CHEMBL4293697 | Fc1cccc(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)c1 |
CHEMBL4293698 | CC(C)=CC[C@@]12OC(C)(C)C3C[C@H](C=C4C(=O)c5c(O)cc6c(c5O[C@]431)C(C)(C)[C@H](C)O6)C2=O |
CHEMBL4293699 | CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(Cc5ccccc5)CC4)cc3)c(F)c2)C(=O)O1 |
CHEMBL4293700 | Nc1nc2cc(-c3ccccc3)ccc2c2[nH]c(CN3CCCC3=O)nc12 |
CHEMBL4293701 | CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3cc[nH]n3)c2c1 |
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