chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4435950 | CC(C)(C)CC(=O)NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 |
CHEMBL4435951 | Cc1ccc(C)c2c1NC(=O)NS2(=O)=O |
CHEMBL4435952 | CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)C5COC5)cc4OC)c3)cnnc21 |
CHEMBL4435953 | O=C(NCCN1CCCCC1)c1cc2c3ccccc3[nH]c2c2c1[nH]c1ccccc12 |
CHEMBL4435954 | C#CCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 |
CHEMBL4435955 | CCc1cc(C2=C(OC(=O)N(C)C)c3cccn3-c3cc4ccccc4cc3O2)c2ccccc2n1 |
CHEMBL4435956 | COc1cc(CCc2ccccc2)c(C=O)c(O)c1C/C=C(\C)CCC=C(C)C |
CHEMBL4435957 | Cc1occc1C(=O)Nc1nn(Cc2ccc(Cl)cc2)c2ccccc12 |
CHEMBL4435958 | O=C(O)C(F)(F)F.O=[N+]([O-])c1ccc(OCCCn2c3c(c4ccccc42)CCNC3)cc1 |
CHEMBL4435959 | Cl.NCc1cc(Oc2cccc(C(=O)NCc3cc4ccccc4s3)c2)ncn1 |
CHEMBL4435960 | CC1(c2ccc(C#N)cc2)NC(=O)N(CC(=NO)c2ccc(F)cc2F)C1=O |
CHEMBL29692 | O=C(O)[C@H]1C[C@@H](C/C=C/P(=O)(O)O)CCN1 |
CHEMBL29693 | CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(cccc2OC)C1 |
CHEMBL29694 | CCOc1cc2cc(O)nc(C)c2cc1OCC |
CHEMBL29695 | Brc1ccc2c(c1)C1N=C3SCCN3C1CC2 |
CHEMBL29782 | CCC1C(=O)N(CC)C2SC=NN2C1=O |
CHEMBL29783 | CCc1cc(CCCOc2c(C)cc(-c3noc(C4CC4)n3)cc2C)on1 |
CHEMBL29784 | CC(C)OP(=O)(COCCOn1cnc2c(N)ncnc21)OC(C)C |
CHEMBL29697 | O=[N+]([O-])c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1 |
CHEMBL29698 | NC(C[S+]([O-])CP(=O)(O)O)C(=O)O |
CHEMBL29699 | CC(OP(=O)(COCCOn1cnc2c(N)ncnc21)OC(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
CHEMBL29701 | O=C1CCCCC/C1=C\c1ccccc1 |
CHEMBL29702 | C[C@@H]1SCC(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@@H]2C(N)=O)NC1=O |
CHEMBL29787 | Cc1cccc(/C=C2\CCCc3ccccc3C2=O)c1 |
CHEMBL29703 | COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H]2CSCN2S(C)(=O)=O)C(=O)O)cc1 |
CHEMBL29704 | Cc1cc2c(cc1Cl)N(C(=O)CNC(C)C)c1ccccc1N(C)S2(=O)=O |
CHEMBL29705 | Cc1noc(NS(=O)(=O)c2ccc3cccc(N(C)C)c3c2)c1C |
CHEMBL29707 | CCCCOc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2)cc1 |
CHEMBL29708 | CCCCCCCCC(OC)OOC |
CHEMBL29620 | NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccc(F)c2)cc1 |
CHEMBL29727 | C[n+]1ccn(COCC[N+](=O)[O-])c1/C=N/O.[Cl-] |
CHEMBL29710 | Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)Cc2ccccn2)c1C |
CHEMBL29711 | C[C@]12CC[C@@H](O)[C@@](C)(CO)[C@@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO |
CHEMBL29712 | Nc1ncc(Cc2cccc(I)c2)c(N)n1 |
CHEMBL29714 | COc1cc2c(Nc3ccc(Sc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1 |
CHEMBL4436020 | C[C@H](NC(=O)[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1)c1ccc(N(C)C)cc1 |
CHEMBL4436021 | Cc1cc(C(F)(F)F)ccc1-c1cc2cnn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)c2cc1C |
CHEMBL4436022 | Cc1nnc2ccc(C(=O)NC3CN(c4ncc(Cl)cc4F)C3)cc2c1C |
CHEMBL4436023 | CC(C)n1c2ccccc2c2ccc3c(c21)C(=O)C1(c2ccccc2)OC1C3=O |
CHEMBL4436024 | COc1ccc(CCNC(=O)[S-])cc1OC.[Na+] |
CHEMBL4436025 | CCc1cc(Cl)c(OC)c(N2CCN(CC(O)CCNC(=O)c3cc4ccccc4o3)CC2)c1 |
CHEMBL29715 | C[C@]12CC/C(=N\N=C(N)N)C=C1CC[C@@H]2CN1C(=O)c2ccccc2C1=O |
CHEMBL29716 | COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(Br)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O |
CHEMBL29717 | NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)c(Cl)c2)cc1 |
CHEMBL29628 | O=C1CCCN(c2cccc(C(=O)O)c2)N1 |
CHEMBL29630 | CN(C)c1ccc2c(N(C)C)cc(N(C)C)nc2c1 |
CHEMBL29631 | O=[N+]([O-])c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1cccnc1 |
CHEMBL29632 | c1ccc(CNCCCCCN2CCCN(CCCCCNCc3ccccc3)CCCN(CCCCCNCc3ccccc3)CCN(CCCCCNCc3ccccc3)CCC2)cc1 |
CHEMBL29718 | CCCCOc1cccc(Nc2nc(Cl)nc3c2ncn3Cc2ccccc2)c1 |
CHEMBL29719 | CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4cncc(Cl)n4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C |
CHEMBL28895 | CC(=O)CC1C[C@@H](CCCCCCCC#C[C@@H](O)COCCOC[C@@H](O)c2ccccc2)OC1=O |
CHEMBL28971 | OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl |
CHEMBL28972 | Nc1ccc(C(=O)c2ccccc2)cc1CC(=O)O |
CHEMBL28973 | CN1CCN(CC(=O)N2c3ccccc3CCc3ccccc32)CC1 |
CHEMBL30314 | CN1CCCC1CCNc1nc(Nc2ccc(C(F)(F)F)cc2)nc2ccccc12 |
CHEMBL30315 | CN(CCn1ccc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc21)S(C)(=O)=O |
CHEMBL30402 | O=C1CCC(c2ccc(-n3cnc4ccccc43)cc2)=NN1 |
CHEMBL30320 | COc1cc2c(cc1OC)[C@@H]1C[C@]3(CNC(=O)O3)[C@@H](C)CN1CC2 |
CHEMBL30408 | Cc1cc(C(=O)NCCNCC(O)COc2ccccc2C#N)[nH]n1 |
CHEMBL30409 | CCCCCCCCCCC(S)CCCCCNc1ccc(C(=O)O)cc1 |
CHEMBL30410 | CCCCCCCCCCCCCCN(C(C)=O)c1ccc(C(=O)O)cc1 |
CHEMBL30411 | C=CCOC(=O)NC(CC(=O)O)C(=O)COc1ccc2ccccc2c1 |
CHEMBL30322 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4cc(CO)ccc4s3)[C@H](C)[C@H]12.[Na+] |
CHEMBL30323 | O=[N+]([O-])c1ccc(NNc2ccnc3cc(Cl)ccc23)cc1 |
CHEMBL30324 | O=C(N[C@H](CC1CCCCC1)C(=O)O)c1ccc(Cl)c(-c2ccc(Cl)cc2)c1 |
CHEMBL30325 | O=C1NC(=O)C(S(=O)(=O)c2ccc3ccccc3c2Br)S1 |
CHEMBL30242 | O=C(O)CCc1ccccc1Oc1ccc(Cl)cc1Cl |
CHEMBL30243 | CCn1cc(C(=O)O)c(=O)c2cc(C#N)c(N3CCNCC3)cc21 |
CHEMBL30244 | O=C1CCN(c2cccc(Cl)c2)N1 |
CHEMBL30245 | CCCCN(CCCC)c1cccc2c(S(=O)(=O)Nc3onc(C)c3C)cccc12 |
CHEMBL30326 | CCOC(=O)c1ccc(NCCCCCCCCCCC[Si](C)(C)C)cc1 |
CHEMBL30327 | Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2 |
CHEMBL30146 | COc1ccccc1N1CCN(CCNC(=O)c2cc(Br)c3ccccc3c2OC)CC1 |
CHEMBL30147 | Cc1ccc(Oc2c(C)cccc2Cl)c(CC(=O)O)c1 |
CHEMBL30148 | CC1=C(c2ccccc2)N2C(=NC3c4ccccc4CCC32)S1 |
CHEMBL30149 | O=C(O)C1Cc2ccc(CP(=O)(O)O)cc2CN1 |
CHEMBL30246 | Cc1noc(NS(=O)(=O)c2cccc3c(C(=O)O)cccc23)c1C |
CHEMBL3309615 | c1ccc(CN2CCC3(CC2)OCCc2ccncc23)cc1 |
CHEMBL30052 | Cn1c2cccc([N+](=O)[O-])c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21 |
CHEMBL30150 | Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)c2cc(Cl)cc(Cl)c2)c1C |
CHEMBL30151 | Cc1cccc(N2CCCC(=O)N2)c1 |
CHEMBL30152 | CC(NC(C)(C)C)C(O)COc1cccc2sccc12.O=C(O)C(=O)O |
CHEMBL30055 | CCCCOc1ccc(C(C(=O)NC(C)(C)C)N2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccc([N+](=O)[O-])cc2)cc1 |
CHEMBL30155 | CCOC(=O)Cc1ccccc1Oc1ccc(Cl)cc1Cl |
CHEMBL30156 | CCCSc1ccc2nc(NC(=O)OC)n(C(=O)OCC)c2c1 |
CHEMBL29965 | COc1c(Oc2nnnn2-c2ccccc2)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 |
CHEMBL29966 | CC(C)c1ccc(O)cc1 |
CHEMBL29967 | COc1ccc2c(OC(C)C)c(C(=O)Nc3nn[nH]n3)n(-c3ccccc3)c2c1 |
CHEMBL29968 | C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 |
CHEMBL3309933 | CN(C)c1ccc(C#Cc2ccc(F)cc2F)cc1 |
CHEMBL29781 | CC/C(=C(\c1ccccc1)c1cccc(OC(C)=O)c1)c1ccc(OC(C)=O)c(OC(C)=O)c1 |
CHEMBL29874 | CCc1ccccc1N1CCCC(=O)N1 |
CHEMBL29875 | CN(C)CCCNCCCCCCCCNCCCN(C)C |
CHEMBL29876 | COC(=O)CCc1c(O)nc(C)c2c(OC)c(OC)c(OC)cc12 |
CHEMBL29877 | O=C(O)C1Cc2c(CCP(=O)(O)O)cccc2CN1 |
CHEMBL29878 | Cc1ccc(O)c(C)c1 |
CHEMBL29879 | CN(C)c1cc(NC(=O)CNC2CCCCCCC2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O |
CHEMBL29785 | S=C(Nc1ccccc1)N[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1 |
CHEMBL29786 | O=C(O[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1)c1ccccc1 |
CHEMBL29881 | Cc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCc1cc(CS(C)(=O)=O)no1 |
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