ID
stringlengths 7
13
| SMILES
stringlengths 1
2.07k
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|---|---|
CHEMBL1309263 | Cc1cc([N+](=O)[O-])nn1CCC(=O)NC1CCCCCC1 |
CHEMBL230586 | COc1ccc(CS(=O)(=O)C[C@@H](Nc2c(C)cc(C)cc2C)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1 |
CHEMBL1083726 | O=C(CCOCCOCCO)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 |
CHEMBL5205093 | CC(C)C[C@@H](CN1CCN(C)CC1)Nc1ccnc2cc(Cl)ccc12.Cl |
CHEMBL5194242 | CCN(CC)Cc1cc2c(cc1-c1cc3ccc4c(c3cn1)OCO4)OCO2 |
CHEMBL178910 | C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C=C\c2ccccc2)[C@@]2(C=O)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O |
CHEMBL1382491 | c1csc(-c2nc3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1 |
CHEMBL1603990 | CS(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1 |
CHEMBL267627 | CON(C)C(=O)/C=C/CC1C(=O)N2[C@@H](C(=O)O)C(C)(C)[S+]([O-])[C@H]12 |
CHEMBL1722641 | CC(=O)OC1C(O)C(C)OC(OC2C(OC(=O)C3CCC4C(C3)OC3(CC(OC(=O)/C=C/c5ccccc5)C(C)CO3)C43CO3)OC(C)C(O)C2OC(C)=O)C1O |
CHEMBL5009880 | CO[C@H]1CN(C2CCN(C(=O)Nc3ccccc3)CC2)[C@H]1c1ccncc1 |
CHEMBL1875389 | CCN(CC)C(=O)COc1ccc(Br)cc1Cl |
CHEMBL2177662 | CCc1ccc(C(=O)CC(c2ccc(Cl)cc2)C(C(=O)O)C(=O)O)cc1 |
CHEMBL3959852 | CCCN1CC[C@H]2c3cc4cccc(OC)c4nc3[C@H](CC)[C@H]3CCC[C@@H]1[C@@H]32 |
CHEMBL4913816 | CCN(Cc1cnn(C)c1)c1ccc(C(=O)OC)nn1 |
CHEMBL353936 | O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2cc(O)cc(O)c12 |
CHEMBL1487168 | CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 |
CHEMBL4437237 | CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccc(Oc4ccc(C(C)C)cc4)cc3)C[C@H]2Oc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1 |
CHEMBL5083682 | O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3C=Cc3c(Cl)cccc32)[C@@H]2COCCN12 |
CHEMBL4933519 | Cc1noc(C)c1C(C)(C)C(=O)N[C@@H](C)C(=O)N1CCS(=O)(=O)CC1 |
CHEMBL4066138 | CCS(=O)(=O)c1ccc(Oc2cccc(NS(=O)(=O)c3ccccc3F)c2)c(-c2cn(C)c(=O)c3cncn23)c1 |
CHEMBL607050 | Cc1noc(C2C3CC[C@H](C[C@@H]2c2ccc(Cl)cc2)N3C)n1 |
CHEMBL411923 | CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O |
CHEMBL505502 | CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 |
CHEMBL2253258 | O=[N+]([O-])/C=C1\NC2CCCC2CN1Cc1ccc(Cl)nc1 |
CHEMBL1540817 | CC1CCCCC1NC(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O |
CHEMBL1969281 | Nc1nc(O)c2ncn([C@@H]3O[C@H](CNCc4ccc(OCCCN5CCOCC5)cc4)[C@@H](O)[C@H]3O)c2n1 |
CHEMBL4284826 | CCc1ccc(C2=C(c3ccc(Br)cc3)C(=O)OC2)cc1 |
CHEMBL1731491 | c1ccc2c(-c3cncc4ccccc34)cncc2c1 |
CHEMBL1408012 | O=C(COc1ccccc1)Nc1ccncc1 |
CHEMBL1350009 | COCCCNC(=O)CCCn1c(=O)c2ccccc2n(CC(=O)Nc2c(C)cc(C)cc2C)c1=O |
CHEMBL366783 | CCc1cc(OCC(=O)Nc2ccccc2O)c(O)nc1C |
CHEMBL1553167 | CCN(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Cc1ccccc1 |
CHEMBL3475210 | COc1ncccc1C(=O)N1CCc2c(ncnc2N2CCOCC2)C1 |
CHEMBL140632 | CCCC[C@@H]1Cc2cc3c(cc2[C@@H]1N(C)C)OCO3 |
CHEMBL478268 | Cc1ccccc1Nc1nc(C)n(CC(=O)c2ccc(Cl)cc2)c1[N+](=O)[O-] |
CHEMBL1778598 | Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(-c4ccc(C(=O)O)o4)cc3)cc21 |
CHEMBL3442298 | Cc1cccc(CN2C(=O)CCC23CCN(Cc2nccn2C)CC3)n1 |
CHEMBL2440348 | CCCC[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1)C(N)=O |
CHEMBL3140277 | CCCCCCCCCCCCN(Cc1ccccc1)C(=O)[C@@H](N)CCCCN |
CHEMBL4085330 | COc1ccc(-c2csc(Nc3ccc(-c4noc(C[C@@H]5CCCN5C(=N)N)n4)cc3)n2)cc1Cl.Cl |
CHEMBL2022980 | NCCSC(c1ccccc1)(c1ccccc1)c1cccc(Br)c1 |
CHEMBL370903 | CCC(C)NC1=NS(=O)(=O)c2cc(C(=O)O)ccc2N1 |
CHEMBL1590532 | CCN(C(=O)CSc1nnc(-c2ccco2)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O |
CHEMBL3467853 | Cc1c(C(=O)NCCC(=O)N2CCOCC2)oc2c(C)cccc12 |
CHEMBL478066 | O=C(C1CC1)N1CCN(S(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)CC1 |
CHEMBL1181803 | c1ccc2c(c1)sc[n+]2CCCCCCCCCCCC[n+]1csc2ccccc21 |
CHEMBL4217693 | COc1cccc(CNc2ccnc3[nH]c4ccc(N)cc4c23)c1 |
CHEMBL4117740 | CCCCc1cc(OC2CCN(CCCS(=O)(=O)CCC)CC2)c2ncccc2c1 |
CHEMBL255352 | CN(C(=O)NC1CCN(c2cccc(Cl)c2)CC1)C1CCN(S(C)(=O)=O)CC1 |
CHEMBL4900971 | CN(CC(=O)Nc1ncccn1)S(=O)(=O)c1ccc2c(c1)OCCCO2 |
CHEMBL4957961 | O=C(c1ccncn1)N1CCC[C@@H]1CCc1noc(-c2ccccn2)n1 |
CHEMBL3883797 | O=c1nc(N2CCN(C(=S)Nc3ccc(Cl)cc3)CC2)sc2ccc([N+](=O)[O-])cc12 |
CHEMBL1391443 | O=C(Nc1cccc([N+](=O)[O-])c1)c1[nH]ncc1Cl |
CHEMBL2312714 | Cc1ccccc1-c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1 |
CHEMBL4902866 | CCc1nc(C)cc(N(C)CCn2nc(C)cc2C)n1 |
CHEMBL510047 | CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)C(C)C |
CHEMBL2132455 | CCCCn1nnnc1C(c1ccccc1)N1CCC(n2c(O)nc3ccccc32)CC1 |
CHEMBL3698088 | Cn1cnc2cc(-c3ccc(S(C)(=O)=O)c(N4CCOCC4)c3)nc(NC3CC3)c2c1=O |
CHEMBL1270784 | O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccn1)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1 |
CHEMBL4164214 | CC(=O)O[C@H](CCC/C=C/C=C/C=C/C=C/C=C/c1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](COC(=O)/C=C/c5ccccc5)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)O |
CHEMBL1214898 | O=C1c2ccccc2C(=O)N1CCCCCCCCCCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] |
CHEMBL3647583 | CCCCCCCCCCc1nc(N2C(C)CCC2C)nc(C)c1O |
CHEMBL1495552 | CC(C)=CCN1CCN(Cc2cccnc2)CC1CCO |
CHEMBL1644684 | FC1CCCN(Cc2cccc(-c3nc(-c4cccc(C(F)(F)F)c4)c[nH]3)c2)C1 |
CHEMBL10260 | c1cncc(O[C@@H]2CCNC2)c1 |
CHEMBL4085741 | CC(=O)OC1=C(c2ccccc2)C(=O)c2ccccc21 |
CHEMBL1270128 | Cc1ccc(S(=O)(=O)Nc2nc(NCCc3ccccc3)nc3c2CN(Cc2ccccc2)CC3)cc1 |
CHEMBL1213720 | O=C(O)c1cc(Br)cc2c(=O)c(O)c(-c3ccc(OCc4ccc5ccccc5n4)cc3)oc12 |
CHEMBL373404 | CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1ccc(C(C)(C)C)c(OCCCCC(=O)O)c1C(C)(C)C |
CHEMBL3188126 | C[N+](=O)C1C(=O)Nc2ccccc21 |
CHEMBL3445193 | Cc1nn(C)c2c(N3CCN(C(=O)C(C)C)CC3)ncnc12 |
CHEMBL110098 | CC(C)(C)CCOCCCc1c[nH]cn1 |
CHEMBL3977327 | COc1n[nH]c2cc(NC(=O)N[C@@H](c3ccccc3)C3(O)CCCC3)nc(CO)c12 |
CHEMBL267074 | CN1CC(C2=NCCN2)Oc2cc3c(cc21)CCCC3 |
CHEMBL3665481 | Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c(N3CCCC(C(F)(F)F)C3)cc21 |
CHEMBL4537256 | Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1C(=O)NCc1ccco1 |
CHEMBL5196998 | COc1ccc(/C=N/NC(=O)Cc2cccc3ccccc23)cc1OC |
CHEMBL1455618 | CSC(=CC(=O)c1ccccc1)SC |
CHEMBL4999478 | CS(=O)(=O)c1cccc(Br)c1N1CC(CO)C1 |
CHEMBL3741653 | N=c1sc(-c2ccc(Cl)cc2)nn1CC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 |
CHEMBL3211500 | COc1ccc(OCC(=O)N/N=C(\C)CC(=O)Nc2ccc(NC(C)=O)cc2)cc1 |
CHEMBL1472819 | CC(C)c1ccc(C2N=C(N)Nc3nc4ccccc4n32)cc1 |
CHEMBL2442982 | CC(=O)OC[C@@]1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1 |
CHEMBL1621883 | CC(CN1CCCCC1)OC(=O)c1ccc(Cl)cc1Cl |
CHEMBL3094232 | O=C1C(=O)C(Nc2ccncc2)C1NCCCCCCS(=O)(=O)N(OCCN1CCOCC1)C1CCC1 |
CHEMBL156013 | O=C(Nc1ccc(S(=O)(=O)[O-])c2ccccc12)C(CS)Cc1ccccc1.[Na+] |
CHEMBL1545244 | C=CCn1c(=S)[nH]c2nc3c(cc2c1=O)CCCC3 |
CHEMBL4216702 | CC(C)(C)c1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2 |
CHEMBL578491 | O=[N+]([O-])c1ccc2nc(Nc3ccccc3)c(Nc3ccccc3)nc2c1 |
CHEMBL5081709 | COC(=O)c1ccc2c(c1)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(O)O2 |
CHEMBL436800 | COc1c(C)c(OC)c(OC)c2c1C[C@H]1[C@H](C#N)N3[C@H]4CN5C(=O)c6ccccc6C5O[C@H](c5c(OC)c(C)c(OC)c(OC)c54)[C@H]3[C@@H]2N1C |
CHEMBL566973 | CC(C)(Cc1cccc(C(=O)O)c1)NCC(O)c1ccc(O)c2c1OCC(=O)N2 |
CHEMBL1495461 | Cc1ccc(C(=O)NCCC(=O)Nc2ccccc2C)cc1 |
CHEMBL579 | C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2 |
CHEMBL392381 | CN1CCN(C(=O)c2cccc(C3=Nc4ccc(C#Cc5ccccc5)cc4NC(=O)C3)c2)CC1 |
CHEMBL1770962 | CC(C)Nc1cc(N2CCN(C)CC2)cc(N)n1 |
CHEMBL481914 | N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCN(c5cccc6cccnc56)CC4)CC3)c2c1 |
CHEMBL68775 | O=c1ccn(C2OC(CO)C(F)C2F)c(=O)[nH]1 |
CHEMBL1366015 | CCCN(Cc1cc2cc(C)ccc2nc1O)C(=O)c1cccc(Cl)c1 |