chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL27809 | OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O |
CHEMBL27907 | O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1 |
CHEMBL27908 | CC1(C)Oc2ccsc2[C@@H](NC(=O)c2ccccc2)[C@@H]1O |
CHEMBL27909 | CCNCCCNCCCCCCCCNCCCNCC |
CHEMBL27902 | CC(=O)NC1CC(=O)OC1C(OC(C)=O)C(=O)NC(CC(C)C)C1Cc2cccc(OC(C)=O)c2C(=O)O1 |
CHEMBL27903 | CCCCCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1 |
CHEMBL27905 | CCOCCN(CC)S(=O)(=O)c1cncc([N+](=O)[O-])c1 |
CHEMBL27906 | CC(COCn1cc[n+](C)c1/C=N/O)[N+](=O)[O-].[Cl-] |
CHEMBL26595 | CC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(N)=O |
CHEMBL26596 | CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2nccs2)c1 |
CHEMBL26506 | C/C(=N/OCC(O)CNC(C)(C)C)C(C)C |
CHEMBL26507 | CC(C)(C)NCC(O)COCC1CC1 |
CHEMBL26600 | COc1ccccc1N1C(=O)[C@@H]2C(c3ccccc3C)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O |
CHEMBL26601 | CCCCCN1CCN(c2cccc3c2OCCO3)CC1 |
CHEMBL26602 | CCOC(=O)Cn1c([N+](=O)[O-])nc2ccc([N+](=O)[O-])cc21 |
CHEMBL3310203 | O=C(O)/C(Cc1ccc(O)cc1)=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 |
CHEMBL26606 | CC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2Cc1ccccc1 |
CHEMBL26607 | CC(C)(C)NCC(O)COC(C1CC1)C1CC1 |
CHEMBL26608 | CCCCCNC(=O)[C@@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)cc1 |
CHEMBL4435980 | NS(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccccc2)cc1 |
CHEMBL4435981 | N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1.O=S(=O)(O)c1ccccc1 |
CHEMBL4435982 | COc1cccc(OC)c1-n1cc(-c2ccccc2S(=O)(=O)c2ccc(C(F)(F)F)cc2)nn1 |
CHEMBL26707 | N#Cc1c2n(c3c(N4CCN(CCCc5ccccc5)CC4)ncnc13)CCCC2 |
CHEMBL3310269 | Cc1cc2ncn(CC(O)COc3cc4oc(=O)cc(C)c4cc3OCC(O)Cn3cnc4cc(C)c(C)cc43)c2cc1C |
CHEMBL26611 | CN(CCNc1ccc2c3c(nn2CCNCCO)-c2c(O)ccc(O)c2C(=O)c13)C(=O)OCc1ccccc1 |
CHEMBL26612 | COc1cc(C(=O)O)ccc1Cc1cn(C)c2ccc(C(=O)NCC(C)CC(F)(F)F)cc12 |
CHEMBL26714 | CC[C@]1(c2ccccc2F)OC[C@H]([C@@H]2CCCCN2)O1 |
CHEMBL26715 | CCCN(CCNC(C)=O)C1COc2cccc(OC)c2C1 |
CHEMBL3310388 | Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=O)NCCc1ccccc1 |
CHEMBL26721 | CC(C)OP(=O)(CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)OC(C)C |
CHEMBL26722 | C=C(c1ccccc1OCCC)n1ccnc1 |
CHEMBL26723 | CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCCS(=O)(=O)c2cccs2)c1 |
CHEMBL26724 | CNC[C@H]1COC(c2ccccc2)(c2ccccc2)O1 |
CHEMBL26725 | CCCCOP(=O)(CCCCCSc1nc2ccc(OCC)cc2s1)OCCCC |
CHEMBL26912 | CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C |
CHEMBL26913 | CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1 |
CHEMBL26915 | COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1 |
CHEMBL26916 | CCCc1ccc(NC(=O)c2cccc3ccccc23)c(=O)n1CC(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1 |
CHEMBL27007 | Cc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C |
CHEMBL27008 | CC(C)(C)CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2[nH]1.O=C(O)C(F)(F)F |
CHEMBL26924 | c1cc(-c2ccc(-n3ccnc3)cc2)c2nccn2c1 |
CHEMBL27013 | COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC |
CHEMBL27014 | CCO[C@@H]1CO[C@@]2(COS(N)(=O)=O)OC(C)(C)O[C@H]2[C@@H]1OCC |
CHEMBL27017 | CCCOc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 |
CHEMBL4435994 | Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1 |
CHEMBL4435995 | CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc(Oc2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O |
CHEMBL4435996 | COc1ccc(C(=O)c2c[nH]c3ccc(OC)cc23)c(OC)c1 |
CHEMBL4435997 | CC(C)C[C@H](NC(=O)N1CCC(C(=O)NCCN2CCOCC2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 |
CHEMBL4435998 | COc1cc(-c2ccc3c(c2)OCO3)[nH]c1/C=C/C1=[N+](C)c2ccccc2C1(C)C.[I-] |
CHEMBL4435999 | COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1cc(C(F)F)on1 |
CHEMBL27019 | CCCNC1CCc2cccc(OC)c2C1 |
CHEMBL27021 | COc1ccccc1N1CCN(CCc2ccccc2)CC1 |
CHEMBL27023 | O=c1cnn(-c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)c(=O)[nH]1 |
CHEMBL27024 | O=C(CI)Nc1ccccc1Cn1c2c(c3ccccc31)C[C@@]1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)[C@H]2O5 |
CHEMBL27025 | CN1CC=C(c2c[nH]c3ccc(F)cc23)CC1 |
CHEMBL27027 | COCCOCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 |
CHEMBL27028 | CCCn1c(=O)c2nc(-c3ccc(OCC(=O)N(C)C)cc3)[nH]c2n(CCC)c1=O |
CHEMBL27029 | CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(CF)C3)cc21 |
CHEMBL27030 | CN(C[C@@]12OC[C@H]3OC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2)S(N)(=O)=O |
CHEMBL27035 | CNc1ccc2nc(O)c(O)nc2n1 |
CHEMBL27036 | O=CC(Cc1ccccc1)NC(=O)c1ccccc1OCc1ccc2ccccc2c1 |
CHEMBL27037 | NCc1ccc2[nH]c(C(Cc3ccccc3F)c3ccccc3F)cc2c1 |
CHEMBL27137 | CC1(C)O[C@@H]2CO[C@@]3(COS(C)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |
CHEMBL27138 | CC(N)(CCCN)OP(O)O |
CHEMBL3311288 | CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)OC(C)(C)C |
CHEMBL27143 | COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(OCCn2ccnc2)cc1-c1ccccc1 |
CHEMBL27147 | CNP1(NC)=N[P@](NC)(N2CC2)=N[P@](NC)(N2CC2)=N1 |
CHEMBL717 | CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C |
CHEMBL27233 | CCN(CC)CCn1nc2c3c(c(CNC(=O)OC)ccc31)Sc1ccc(O)cc1-2 |
CHEMBL27234 | CC(C(=O)O)c1ccccc1Oc1ccc(Cl)cc1Cl |
CHEMBL27235 | Cc1cc(N(C)C)nc2cc(N)ccc12 |
CHEMBL27236 | Cc1cc(N)nc2cc(N)ccc12 |
CHEMBL27237 | Cc1cnc2cc(N(C)C)ccc2c1 |
CHEMBL25336 | C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12 |
CHEMBL25418 | C=CCN1CC[C@H]2c3ccccc3CC[C@H]21 |
CHEMBL25419 | CCN1C(=O)c2c(nc(C(N)=O)n2Cc2ccc(OC)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12 |
CHEMBL744 | Nc1nc2ccc(OC(F)(F)F)cc2s1 |
CHEMBL27801 | COc1ccc([C@H](O)COCCOC[C@H](O)C#CCCCCCCC[C@@H]2CC(CC(C)=O)C(=O)O2)cc1 |
CHEMBL27802 | CN(C)CCN1c2ccccc2N2CCc3cccc(c32)C1CCc1ccccc1.O=C(O)C(=O)O |
CHEMBL27803 | CC(C)CCNC(=O)[C@@H](NC(=O)[C@H](C)CC(=O)[C@@H](N)CC(C)C)C(C)C |
CHEMBL27910 | COc1cc2c(c(OC)c1O)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)C(F)(F)F)CC2 |
CHEMBL27911 | COc1cccc(Sc2c(C(=O)O)sc3ccccc23)c1 |
CHEMBL26590 | CC1(C)O[C@H]2[C@@H]3OCO[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1 |
CHEMBL26591 | CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(=O)(=O)N2CCN(Cc3ccccc3)CC2)O1 |
CHEMBL3310090 | CN(C)C(=O)Cn1c(=O)c(C(=O)NC(C)(C)CO)c(O)c2ncc(Cc3ccc(F)cc3)cc21 |
CHEMBL3310091 | CN(C)C(=O)Cn1c(=O)c(C(=O)NC2(CO)CCCC2)c(O)c2ncc(Cc3ccc(F)cc3)cc21 |
CHEMBL26597 | CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccsc2)c1 |
CHEMBL4436095 | O=C1NC(=S)S/C1=C\c1ccc(OCc2cn(CC(=O)c3ccc(Cl)cc3)nn2)cc1 |
CHEMBL4436096 | Cc1cccc([C@@H](C)Nc2nc(C)nc3cc(C)c(-c4ccc(C(=O)N5CCOCC5)cc4)cc23)c1 |
CHEMBL4436097 | COc1cccc(Nc2nc3nonc3nc2Nc2cccc(OC)c2)c1 |
CHEMBL4436098 | Cc1cc(OCCN(C)C)nc(NCc2ccccc2)n1 |
CHEMBL4436099 | COc1ccc([C@H](NC(=O)[C@@H](Cc2cccc(Cl)c2)Oc2cc(Cl)cc(C#N)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1 |
CHEMBL4436100 | OCCCC#Cc1ccc(OCC2(Cc3cccc(Cl)c3)CCCNC2)cn1 |
CHEMBL26598 | CCC(C)C(=O)C(=O)NCCc1c[nH]c2ccccc12 |
CHEMBL26599 | NC(=O)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2 |
CHEMBL26693 | c1coc(-c2ccnc(-c3ccco3)c2)c1 |
CHEMBL26694 | O=C([O-])c1ccc2c(c1)CCC(Cc1cncs1)C2.[Na+] |
CHEMBL26603 | NS(=O)(=O)OC[C@@]12OC[C@H]3O[C@@H](c4ccccc4)O[C@H]3[C@@H]1O[C@H](c1ccccc1)O2 |
CHEMBL26703 | O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1c[nH]cn1)C(=O)O)OCc1ccccc1 |
CHEMBL26699 | O=[N+]([O-])c1cc2nc(O)c(O)nc2nc1[N+](=O)[O-] |
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