chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL26966 | CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O |
CHEMBL26868 | CN1CC=C(c2c[nH]c3ccc(N4C(=O)c5ccccc5C4=O)cc23)CC1 |
CHEMBL26869 | CCCCC1=C(NC(C)=O)C(=O)c2nc3n(c2C1=O)CCC3 |
CHEMBL26870 | O=CC(Cc1ccccc1)NC(=O)c1ccccc1CCc1ccccc1 |
CHEMBL4436210 | OC(Cn1cncn1)(Cn1nnc(CCN2CCN(c3ccc(Cl)cc3)CC2)n1)c1ccc(F)cc1F |
CHEMBL4436211 | C#Cc1ccc(/C=C/c2nc3c([N+](=O)[O-])csc3c(=O)[nH]2)cc1 |
CHEMBL4436212 | Cc1ccccc1N1CCN(C(=O)C(C)(C)S(=O)(=O)c2ccc(C(F)(F)F)cn2)CC1 |
CHEMBL4436213 | N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)n1cnc2ncnc-2c1 |
CHEMBL4436214 | C=CCN1CC#CC[C@@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CCCC1 |
CHEMBL26960 | CCN(CC)S(=O)(=O)OC[C@@]12OC[C@H]3OS(=O)(=O)O[C@H]3[C@@H]1OC(C)(C)O2 |
CHEMBL26961 | C=C(c1cc(Cl)ccc1OC(C)c1ccccc1)n1ccnc1 |
CHEMBL26965 | CCCc1ccc2c(n1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21 |
CHEMBL26967 | C=C[C@H]1C[N@+]2(Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.[Br-] |
CHEMBL26969 | COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/N=C(\S)NC3CCCC3)c(C(=O)O)c1O)CC2 |
CHEMBL26970 | COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/N=C(\S)Nc3ccc(C)cc3)c(C(=O)O)c1O)CC2 |
CHEMBL26971 | CCCCCCCCCCCC[C@@H]1C(=O)O[C@]2(CO)CC(=O)O[C@H]12 |
CHEMBL26974 | CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(=O)(=O)N2CCCCC2)O1 |
CHEMBL27065 | Cc1noc(NS(=O)(=O)c2cccc3ccccc23)c1C |
CHEMBL27066 | C=CCNCc1ccccc1 |
CHEMBL27075 | O=C(O)CCSCC(=O)COc1ccc(Oc2ccccc2)cc1 |
CHEMBL27076 | C=C[C@H]1C[N@+]2(Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.[Br-] |
CHEMBL27077 | CC(C)NCC(O)COc1ccccc1-n1cccc1 |
CHEMBL27078 | COC(=O)c1cccc(Oc2cccc(NC(=O)[C@@H](N)CS)c2)c1 |
CHEMBL27167 | COc1ccc2[nH]c3ccc4cccnc4c3c2c1 |
CHEMBL27168 | CCCCc1nc(Cl)c(CC(=O)O)n1Cc1cccc(C(=O)O)c1 |
CHEMBL27173 | NCCc1c[nH]c2ccc3c(c12)CCCO3 |
CHEMBL27174 | C=C(c1cc(Cl)ccc1OCCCc1ccccc1)n1ccnc1 |
CHEMBL4435840 | NC(=O)C1CCCNN1 |
CHEMBL27175 | O=C(O)C(=O)c1ccccc1Oc1ccc(Cl)cc1Cl |
CHEMBL731 | O=P1(N(CCCl)CCCl)NC(O)CCO1 |
CHEMBL27263 | CCc1ccc(O)c(C(O)c2ccccc2)c1 |
CHEMBL27180 | O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1OC(F)F |
CHEMBL27181 | Cc1cccc(Oc2ccc(NC[C@@H](N)CS)cc2)c1 |
CHEMBL27271 | O=C1NC(Cc2ccccc2)C2(CCN(CC(O)C3COc4ccccc4O3)CC2)O1 |
CHEMBL27272 | CCOC(=O)C(/C=N/c1cccc(-c2cc(C)nc(C)c2)c1)=C(\O)OCC |
CHEMBL27276 | CC(C)C1CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21 |
CHEMBL27278 | CN(C)P1(N(C)C)=N[P@@](N(C)C)(N2CC2)=NP(N(C)C)(N(C)C)=N[P@](N(C)C)(N2CC2)=N1 |
CHEMBL27279 | COc1ccccc1CCCN(C)C |
CHEMBL27280 | CCCCc1nc(Cl)c(COC)n1Cc1ccc(-c2cccc(C(=O)O)c2)cc1 |
CHEMBL27281 | CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCN(CCO)CC2)C1 |
CHEMBL27282 | CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccc(S(=O)(=O)c2ccccc2)cc1 |
CHEMBL27283 | C1=C(c2ccccc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2ccccc21 |
CHEMBL3310451 | C=CCc1cc(/C=C2\SC(=O)N(CCCC)C2=O)c(OC)cc1OC1CCCCO1 |
CHEMBL27381 | Cc1c(NCC(=O)O)cccc1C(=O)c1ccc(Cl)cc1 |
CHEMBL27463 | CC(=O)C1(c2ccccc2)CCN(CCCC2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1 |
CHEMBL27464 | COc1cc(CCN)cc(OC)c1SC |
CHEMBL27465 | CN1CCC23c4c5ccc(O)c4OC2C(=O)C=CC3C1C5 |
CHEMBL27466 | Cc1ccc(C(C)C)c(O)c1C(C)C |
CHEMBL27467 | Nc1ccc(C23CC(C2)C(=O)N(C2CCCCC2)C3=O)cc1 |
CHEMBL27561 | NCC/N=C(\S)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl.O=C(O)/C=C\C(=O)O |
CHEMBL27562 | O=C(O)c1ccc(NCCCCCC(O)c2ccc(Cl)cc2)cc1 |
CHEMBL27563 | CCN(CC)C1CCC(Nc2nc(Nc3cc(Cl)cc(Cl)c3)nc3ccccc23)CC1 |
CHEMBL27564 | CC(=O)NC1C(O)CC(OC2CC[C@@]3(C)C(=CCC4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@@H]3[C@@H](C)CCCC(C)C)C2)(C(=O)[O-])OC1[C@@H](O)[C@H](O)CO.[Na+] |
CHEMBL27565 | N.NC1=NC(=O)C2N=CN(C3CSC4(COP(=O)(O)OC4)O3)C2N1 |
CHEMBL27657 | CC/N=C(\S)N/N=C/c1cc2c(c(O)c1C(=O)O)-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(cc(O)c(C)c1O)C3=O |
CHEMBL27568 | O=C(O)CNc1cccc(CCCP(=O)(O)O)c1 |
CHEMBL27569 | CCCCB(O)CCc1ccccc1 |
CHEMBL27570 | CC(C)(C)C1CS(=O)(=O)C(C2=CC(=[N+]=[N-])C=CC2=O)S(=O)(=O)C1 |
CHEMBL27571 | Nc1nc(O)c2ncn(CO[C@H](CO)CCl)c2n1 |
CHEMBL27572 | CCCCCC/C=C/CC(=O)C=[N+]=[N-] |
CHEMBL27665 | CCN(CC)CCCOc1ccc(-c2ccc(C(=O)N3CCCC3)cc2)cc1 |
CHEMBL27575 | NCCSCc1nc(N)sc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3cccc(N)n3)[C@H]2SC1 |
CHEMBL27577 | NC(=O)c1ccccc1O |
CHEMBL27578 | CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CC(C)NC(C)C2)cc1 |
CHEMBL27671 | CCCCCCCOc1ccc(CNc2ccc(C(=O)OCC)cc2)cc1 |
CHEMBL27672 | CCCCCCCCc1ccc(CNc2ccc(C(=O)OCC)cc2)s1 |
CHEMBL27673 | COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC |
CHEMBL27677 | N#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(C#N)c(Cl)c2)CC1 |
CHEMBL27679 | CCOC(C)OOC1(OOC)CCCCCCCCCCC1 |
CHEMBL27680 | COOC1(OOC(C)(C)OC)CCCCCCCCCCC1 |
CHEMBL27685 | C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Br)c3)ncnc2cc1OCCCN1CCOCC1 |
CHEMBL27686 | CC(CS)C(=O)N1CCCC1C(=O)O |
CHEMBL27687 | CCCCCCCCc1ccc(CCCNc2ccc(C(=O)OCC)cc2)s1 |
CHEMBL27688 | C=CC(=O)Nc1cc2c(Nc3cccc(C)c3)ncnc2cc1OCCCN1CCOCC1 |
CHEMBL27689 | COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccc(OC(C)=O)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O |
CHEMBL27776 | CS(=O)(=O)Nc1ccc2c(c1)CNCC2 |
CHEMBL27782 | COc1ccc(CC2Oc3ccc(O)cc3C2C)cc1 |
CHEMBL27783 | O=C1c2ccccc2C(=O)N1c1ccc([N+](=O)[O-])cc1 |
CHEMBL27784 | CC[C@@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 |
CHEMBL27785 | CSc1nnc(-c2ccc(F)cc2)n1C |
CHEMBL27786 | Cc1ccc(S(=O)(=O)NN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 |
CHEMBL27787 | c1ccc(CN2CCc3ccccc3C2Cn2ccnc2)cc1 |
CHEMBL26668 | Cn1c(=O)c2c(nc(/C=C/c3cccc(N)c3)n2C)n(C)c1=O |
CHEMBL26669 | C#CCNCC(O)CON |
CHEMBL26671 | CCCCCCC(=O)O[C@@H]1CC(=O)O[C@H]1CO |
CHEMBL26673 | CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(N(Cc2ccccc2)C(=O)c2ccccc2NS(=O)(=O)C(F)(F)F)cc1 |
CHEMBL26674 | C1CCN(P2(N3CCCC3)=NP(N3CC3)(N3CC3)=NP(N3CC3)(N3CC3)=N2)C1 |
CHEMBL26962 | COc1ccccc1N1CCN(CCCCNC(=O)C2CCCCC2)CC1 |
CHEMBL26963 | COc1ccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 |
CHEMBL26964 | CCCN(CCOc1cccc(CN(CC)C/C=C/C#CC(C)(C)C)c1)S(=O)(=O)c1cccs1 |
CHEMBL27059 | CCCCc1nc(Cl)c(COC(C)=O)n1Cc1ccc(-c2cccc(C(=O)O)c2)cc1 |
CHEMBL27068 | C[S+]([O-])c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl |
CHEMBL27069 | COc1ccc(CNC(=O)[C@@H](NC(=O)[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)C(C)C)c(O)c1 |
CHEMBL27070 | Cc1nn(-c2ccccc2)c2nc3ccccc3c(O)c12 |
CHEMBL730 | O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-] |
CHEMBL27162 | N#Cc1ccc2c(c1)CNCC2 |
CHEMBL27163 | CSCCC(S)C(=O)O |
CHEMBL3309932 | CN(C)c1ccc(C#Cc2cccc(F)c2F)cc1 |
CHEMBL3310087 | COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N(C)C)c1=O |
CHEMBL27169 | COc1ccc2c(c1)c1c3ccncc3ccc1n2C |
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