ID
stringlengths 7
13
| SMILES
stringlengths 1
2.07k
|
|---|---|
CHEMBL4110171 | CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1Nc1cnn(C2CCOCC2)c1 |
CHEMBL510400 | C=CCCC(=O)O[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@]1(C)O |
CHEMBL5075929 | CC(C)CNC(=O)c1c(-c2ccc(C(C#N)Cc3ccc(OCc4ccccc4)cc3)cc2)oc2ccccc12 |
CHEMBL3115605 | COC(=O)[C@@]1(C)CCC=C2[C@@H]1CC[C@@H](C)[C@]2(C)Cc1c(C)[nH]c2ccc(C)cc12 |
CHEMBL4902651 | Cn1cc(-c2csc(-c3ccc(S(C)(=O)=O)cc3)n2)cn1 |
CHEMBL2299305 | COc1ccccc1-n1c(-c2sc(N3CCN(C)CC3)nc2-c2ccccc2)nc2ccccc2c1=O |
CHEMBL3091582 | O=C(O)c1ccc(NC(=O)[C@H](CC2CCCCC2)n2cnc(S(=O)(=O)C3CC3)c2)nc1 |
CHEMBL1334777 | NNc1nc(-c2ccccc2Cl)nc2sc3c(c12)CCCC3 |
CHEMBL4128056 | CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)CCCCCCc1ccc(C(=O)NC(=N)N)cc1 |
CHEMBL3655299 | CC(=O)Cc1ccc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)cc1 |
CHEMBL3677668 | C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)N1CCC[C@H]1C(=O)O)C(=O)O |
CHEMBL1980030 | O=C1CCSSCCC(=O)Nc2ccccc2N1 |
CHEMBL1210827 | Cc1ccc(C)c(NC(=O)C2Cc3ccccc3N2C(=O)OC(C)(C)C)c1 |
CHEMBL1551810 | CC(C)(C)[C@@H]1COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1 |
CHEMBL462438 | CCOC(=O)N1CCN(c2c(C(=O)N(CC)CC)c3nnc(C(C)C)n3c3ncccc23)CC1 |
CHEMBL561561 | CCOC(=O)c1cnn2c1n[n+]([O-])c1ccc(-c3ccccc3)cc12 |
CHEMBL5196463 | C=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCCc4ccc(F)cc4)[C@@H]2CC[C@]1(OC(=O)CC)C3 |
CHEMBL127581 | COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCn1nccn1 |
CHEMBL4571564 | CN(C)c1ccc(S(N)(=O)=O)cc1NC(=O)Cc1ccc(-c2ccccc2)cc1 |
CHEMBL1974325 | CCCN1CN([C@@H](C(=O)N[C@@H]2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccc(O)cc2)CSC1=S |
CHEMBL2357916 | Cc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1 |
CHEMBL4760865 | CC(=O)c1ccc(Oc2ccc(O)c(C(C)(C)C)c2)cc1 |
CHEMBL2220696 | CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(C)=O)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 |
CHEMBL3973875 | CNS(=O)(=O)c1ccc(OC)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1 |
CHEMBL5017946 | C[C@@]1(C(=O)NC2CCCCCC2)Cn2c(nc3ccccc32)C(=O)N1CCc1ccccc1 |
CHEMBL1527687 | Oc1nc(CN2CCc3ccccc3C2)nc2ccccc12 |
CHEMBL502296 | O=C1NC(NCC2CCCO2)=N/C1=C\c1c[nH]c2ncccc12 |
CHEMBL3646177 | N#Cc1ccccc1C(=O)N1CC2CN(c3cnc4ccccc4n3)CC2C1 |
CHEMBL4174954 | NC(=O)c1cc(-c2cccc(Cl)c2Cl)ccc1N[C@H]1CC[C@H](O)CC1 |
CHEMBL1730778 | Cc1ccc2c(COC(=O)CNC(=O)c3ccco3)cc(=O)oc2c1C |
CHEMBL5173757 | COc1cc(/C=C/C(=O)Nc2cccc(C)c2)ccc1OS(=O)(=O)c1ccc(Cl)cc1 |
CHEMBL1350048 | COc1ccc(CCNC(=O)c2cc(C)oc2C)cc1OC |
CHEMBL4567821 | COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(N5CCNCC5)nc4)ccc3s1)CCNC2 |
CHEMBL1435605 | Cc1cccc(Cn2c(=O)n(-c3ccccc3C)c(=O)c3c2c2cc(C)ccc2n3C)c1 |
CHEMBL140856 | CN(C)CCO/N=C1\c2cc(Cl)ccc2-n2cccc21 |
CHEMBL1489053 | Cc1ccccc1S(=O)(=O)c1cc(C#N)c(O)nc1N |
CHEMBL6689 | CC[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2CC1(C)C |
CHEMBL4526945 | CSc1ccc(CC(=O)N(C)Cc2ccon2)cc1 |
CHEMBL4970127 | COc1ccccc1CN1C(=O)O[C@H]2CN(Cc3nccn3C)C[C@H]21 |
CHEMBL3686305 | COCCn1cc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1OCc1cnccn1 |
CHEMBL1198457 | O=C(O)c1ccc2c(c1)N=C(c1ccccc1)N(Cc1cccnc1)C2 |
CHEMBL1699220 | Cc1cc(Cl)ccc1OCCSc1nnc(-c2cccs2)o1 |
CHEMBL1945944 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCNCCOCCOCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
CHEMBL3264331 | CC(C)c1ccc(C(=O)CC(C(=O)NC2CCCCC2)N2CCOCC2)cc1 |
CHEMBL3134415 | CCCCCc1cc(OC(=O)c2c(CCCCC)cc(OCc3ccccc3)cc2OCc2ccccc2)cc(O)c1C(=O)OCc1ccccc1 |
CHEMBL4879242 | CN[C@@H](CS)C(=O)N1CCn2cc(-c3ccccc3)nc2[C@@H]1C(C)C |
CHEMBL505747 | CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C |
CHEMBL3902929 | CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1CNC(=O)OCc1ccccc1)C(C)C |
CHEMBL3698861 | O=C1CN(c2nc3ccccc3n([C@@H]3C[C@@H]4CC[C@H](C3)N4C3CCCCCCC3)c2=O)CCN1 |
CHEMBL2326312 | CCN(CC)c1ccc(CN([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)S(=O)(=O)c2ccc(C(C)C)cc2)cc1 |
CHEMBL317158 | COc1cccc(CN2C[C@@H](Cc3ccccc3)NC(=O)c3sc4ccc(OC)cc4c32)c1 |
CHEMBL534793 | CN(C)c1ccc(-c2ccc(C(=O)NC3CCN(Cc4cccc(C(F)(F)F)c4)CC3)s2)cc1.O=C(O)C(F)(F)F |
CHEMBL3884623 | COc1ccccc1N1CCN(CC(O)Cn2c([N+](=O)[O-])cnc2C)CC1 |
CHEMBL1332910 | CCC(=O)Oc1ccc(C(=O)Nc2cccc(C(=O)c3ccccc3)c2)cc1 |
CHEMBL581249 | Cc1ccc2nc(C(C#N)=Cc3cn(Cc4ccc(Cl)cc4Cl)nc3-c3ccccc3)[nH]c2c1 |
CHEMBL1214970 | N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2Cc2ccccc2)cc1 |
CHEMBL198320 | CCN(CC)CC(c1ccccc1Cl)N1CCN(C)CC1 |
CHEMBL4786312 | O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O |
CHEMBL223978 | O=C(Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)C1CCC1 |
CHEMBL3318679 | Cc1ccc(CNC(=O)n2cc(C#N)cn2)cc1 |
CHEMBL3629518 | CC1=N[C@H](CC(C)C)C(=O)N(Cc2ccc(C(C)(C)C)cc2)c2cc(C(=O)O)ccc21 |
CHEMBL1598216 | CCc1ccc(OCCOCCN2CCN(C)CC2)cc1.O=C(O)C(=O)O |
CHEMBL347460 | CC(=O)SCC(C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1 |
CHEMBL1458429 | CCOCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 |
CHEMBL5086277 | N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cccc(C(F)(F)F)c6)CC5)cc4)CC3)c2c1 |
CHEMBL2334281 | O[C@@H](COc1ccc(Cl)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1 |
CHEMBL4795164 | CN(C)C(=O)Nc1nc2ccc(-c3ccc4ncn(CCN5CCOCC5)c(=O)c4c3)cc2[nH]1 |
CHEMBL1299542 | COc1ccc2cc(CCNC(=O)c3c(-c4ccccc4Cl)noc3C)c(O)nc2c1 |
CHEMBL4126302 | O=c1c2oc3nc(-c4cccs4)cc(C(F)(F)F)c3c2ncn1/N=C/c1ccc(Br)cc1 |
CHEMBL1714935 | CC(=O)C(Cc1ccccc1)NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O |
CHEMBL1190884 | Cc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1N1C(N)=NC(N)=NC1(C)C |
CHEMBL179797 | Cc1cc(OC(CCN2CCC(n3c(O)nc4ccccc43)CC2)C(C)C)ccc1F |
CHEMBL37186 | CN(C)CCCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1 |
CHEMBL538090 | Cl.N[C@H]1CN(CCc2ccc3c(c2)OCO3)C(=O)C[C@@H]1c1cc(F)c(F)cc1F |
CHEMBL4095735 | CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O |
CHEMBL81503 | CCc1cc(-c2cc[nH]n2)c(O)cc1OCCCCCOc1ccc(CCC(=O)O)cc1 |
CHEMBL314293 | CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 |
CHEMBL1559546 | CC(=O)Nc1ccc(C(=O)COC(=O)C2CCCCC2)c(F)c1 |
CHEMBL4586081 | CN1c2ccccc2CCc2ccc(C(N)=S)cc21 |
CHEMBL90724 | CC1CCN(c2cccc(Nc3nccc(-c4cccs4)n3)c2)CC1 |
CHEMBL211182 | CC1=C(C(=O)OC2CCCC2)C(c2ccc(Br)cc2)NC(=O)N1 |
CHEMBL1770235 | CCN(CC)CCn1cc2c([N+](=O)[O-])ccc3c2c1-c1ccccc1S3 |
CHEMBL1323874 | COc1cccc(CNCc2c(C(=O)O)n(Cc3ccc(C)cc3)c3cc(C)ccc23)c1OC |
CHEMBL5185129 | O=C(Nc1cccc(C(F)(F)F)c1)N1CCC[C@H]1c1nc(-c2cccc(F)c2)cs1 |
CHEMBL141727 | O=C(C1=CSC2CC(=O)N12)N1CCOCC1 |
CHEMBL509984 | C=C(C)[C@@]12C[C@@H](C)[C@@]34OC5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H]([C@H](C)CCCCCC[C@H]5O)[C@H]14)O2 |
CHEMBL3437514 | O=C([C@@H]1Cc2[nH]cnc2CN1CC1CC1)N1CCCC1 |
CHEMBL4639411 | Cc1ccc(-c2ncnc(Nc3ccc4c(c3)CNC4=O)c2O)cc1 |
CHEMBL1178445 | C[n+]1ccn(COC2CCCC[C@H]2S(C)(=O)=O)c1/C=N/O |
CHEMBL164863 | C[N+](C)(C)CCOP(=O)([O-])OCCOC1CCCCC1 |
CHEMBL4524394 | Cc1c(-c2ccnc(Cl)c2)ccc2c1CCNC2=O |
CHEMBL2112660 | CN1CCN(c2cccc3ccc(OCC(=O)N4CCN(c5ccccc5C#N)CC4)cc23)CC1 |
CHEMBL3394835 | Cc1cc(OC2CCC(C)N(C(=O)c3ccccc3-n3nccn3)C2)c2ccccc2n1 |
CHEMBL3245135 | O=c1n(C/C=C/c2ccccc2)c2cccnc2n1-c1ccc2c(c1)OCO2 |
CHEMBL3468841 | CCN1CC(C(=O)NC(C)(C)CC(C)(C)C)CC1=O |
CHEMBL4574183 | COc1cc(/C=C2\CCCN(C(=O)/C=C/c3ccc(OC(C)=O)cc3)C2=O)cc(OC)c1OC |
CHEMBL601984 | Cc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(Cc2cccnc2)C4C(=O)NC2CCCCC2)cc1 |
CHEMBL5006009 | O=C(NCCOCc1ccccc1)[C@@H]1COc2ccccc21 |
CHEMBL1704971 | Cc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CCC2)c(C)c1 |
CHEMBL3664540 | C#CCOCC1CC23CCC1(OC)C1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5 |