chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL21446 | N/N=C(/NCC(=O)O)Nc1cc[nH]n1 |
CHEMBL21447 | OB(O)CCc1ccc(Cl)cc1 |
CHEMBL21448 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1[nH]c2c(OCCCCCN=C(N)N)cccc2c1CCCCCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F |
CHEMBL21451 | Cc1ccc(-c2cc(NCCCCCO)c3ccccc3n2)cc1 |
CHEMBL21380 | CCCCCCCCCCCc1nc(N)no1 |
CHEMBL621 | O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12 |
CHEMBL21382 | O=C1c2ccc(CN3CCCC3)cc2C(=O)c2nccnc21 |
CHEMBL21383 | CCC1(c2cccc(OCc3ccc4c(ccc(=O)n4C)c3)c2)CCOCC1 |
CHEMBL21384 | Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1 |
CHEMBL21401 | CC(=O)C1(c2cccc(OCc3ccc4c(ccc(=O)n4C)c3)c2)CCOCC1 |
CHEMBL21402 | C(#Cc1ccccc1)CO/N=C1\CN=CNC1 |
CHEMBL21403 | CCCCCCCCCN1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCC(=O)N2C |
CHEMBL21404 | C=C(C)C1CC=C(/C=N/O)CC1 |
CHEMBL21405 | CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)=C(O)O1 |
CHEMBL21695 | Nc1nncc(O)n1 |
CHEMBL21696 | Nc1nncn1NCC(=O)O |
CHEMBL21697 | O=C(O)CCCc1ccc([N+]([O-])(CCCl)CCCl)cc1 |
CHEMBL21698 | COc1cccc(OC)c1OS(=O)(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C |
CHEMBL21794 | CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)N(C(C)C)C(C)C |
CHEMBL21167 | O=C(CCC1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1)c1ccc(F)cc1 |
CHEMBL21168 | O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C12CC3CC(CC(C3)C1)C2 |
CHEMBL21169 | COc1nc2nc(C(=O)c3ccccc3)cn2c2c1CCC2 |
CHEMBL21470 | COc1ccccc1N1C(N)=NC(N)=NC1(C)C |
CHEMBL21471 | NCC(=O)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO |
CHEMBL21475 | COc1ccc(CCCCNCCOc2cc(C)cc3c2OCCC3)cc1 |
CHEMBL21119 | O=C(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)C12CC3CC(CC(C3)C1)C2 |
CHEMBL21120 | N=C(N)N[C@H]1CCCC[C@H]1C(=O)O |
CHEMBL21121 | CC(=O)NC[C@@H]1OC(=O)N2c3ccc(S(=O)(=O)N4CCOCC4)cc3C[C@@H]12 |
CHEMBL21123 | O=C(O)c1ccc(CCB(O)O)cc1 |
CHEMBL264211 | COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(CCCC6CCN(CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1.CS(=O)(=O)[O-].CS(=O)(=O)[O-] |
CHEMBL264585 | CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O |
CHEMBL264590 | CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)O |
CHEMBL4435096 | c1ccc(-c2n[nH]c3ccnc(NC4CCOCC4)c23)nc1 |
CHEMBL4435097 | CC(C)(C)c1csc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2)n1 |
CHEMBL4435098 | Clc1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1 |
CHEMBL4435099 | Cl.Cl.NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCN3CCCC3)cc2)s1 |
CHEMBL4435100 | CC[C@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21 |
CHEMBL3309783 | O=C(NCc1ccccc1)c1cn(Cc2ccccc2)c2ccc(I)cc2c1=O |
CHEMBL3309784 | O=C(NCc1ccccc1)c1cn(Cc2ccccc2)c2ccc(F)cc2c1=O |
CHEMBL21671 | COC(=O)CCNCCN(CCNCCC(=O)OC)CCNC1CCCCCCCCCCC1 |
CHEMBL21672 | c1ccc(C2NCc3ccccc32)cc1 |
CHEMBL21768 | NCCCCCNc1cc(-c2ccc(F)cc2)nc2ccccc12 |
CHEMBL21769 | O=S(=O)(NC1CC1c1ccc(Cl)c(Cl)c1)NS(=O)(=O)NC1CC1c1ccc(Cl)c(Cl)c1 |
CHEMBL21770 | O=C1Nc2ccccc2C(c2ccccc2F)=NC1c1ccsc1 |
CHEMBL21976 | CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N(c1ccccc1)c1ccccc1 |
CHEMBL4435125 | C1=C(c2ccccc2)Oc2ccccc2C1c1ccccc1 |
CHEMBL4435126 | COc1c(-c2cccc(N)c2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12 |
CHEMBL4435127 | C#CCOc1ccc(-c2cc(-c3cccc(OCC#C)c3)nc(N)n2)cc1 |
CHEMBL4435128 | Cc1nnc2n1-c1sc(C#CCN(C)C)c(Cc3ccccc3)c1COC2 |
CHEMBL4435129 | CC1=CC(=O)[C@H]2/C(C)=C\C[C@H]3[C@@]4(CC[C@]3(C)C[C@H]12)O[C@@H](/C=C(\C)CO)C[C@@H]4C |
CHEMBL4435130 | Cc1ccc(-c2nnnn2-c2ccccn2)cc1 |
CHEMBL4435131 | O=C(CCCOc1cccc(C(F)(F)F)c1)Nc1ncc(Cl)s1 |
CHEMBL4435132 | CCCCCc1ccc(-c2cn(C[C@H](O)[C@H]3OC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)nn2)cc1 |
CHEMBL4435133 | CC1CCCN(C2CCN(S(=O)(=O)c3ccc(OC(F)F)cc3)CC2)C1 |
CHEMBL4435134 | CC(C)OC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O |
CHEMBL21977 | c1ccc(C(c2ccccc2)N2CCCCC2)cc1 |
CHEMBL21978 | COc1nc2cc(C)c(C)cc2nc1OC |
CHEMBL21979 | CC1(C)N=C(N)N=C(N)N1c1ccccc1Cl |
CHEMBL22058 | CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)N1CCOCC1 |
CHEMBL22059 | CC(=O)NC[C@@H]1OC(=O)N2c3ccccc3C[C@@H]12 |
CHEMBL21812 | C[N+]12CCC(CC1)[C@@H](OC(=O)[C@](O)(c1ccccc1)C1CCCCC1)C2.[I-] |
CHEMBL21813 | COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(C(C)C)cc3)n(C)c3ccc(C)cc23)CC1 |
CHEMBL21815 | COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(Br)cc3)[nH]c3ccc(C)cc23)CC1 |
CHEMBL21816 | c1cnc2c(c1)[C@H]1NCC[C@H]1CC2 |
CHEMBL21749 | CCCCc1nn(CC(C)C)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL21750 | Cc1ccc(C(c2sncc2C)N2CCN(C)CC2)cc1C |
CHEMBL21751 | Cc1cc(C(C)(C)C)c(OC(=O)NS(=O)(=O)Nc2c(C(C)C)cccc2C(C)C)c(C(C)(C)C)c1 |
CHEMBL21836 | COC(C)C1=CCC(/C=N/O)=CC1 |
CHEMBL21837 | C(=N\c1ccc(-c2ncon2)cc1)\c1ccc[nH]1 |
CHEMBL3310035 | COC(=O)CCc1cc2cc(C)oc(=O)c2c(O)c1O |
CHEMBL21771 | S=C=Nc1ccc(-c2nc(-c3ccccn3)no2)cc1 |
CHEMBL21772 | NC(=O)C[C@H](NC(=O)C(NC(=O)[C@H](Cc1ccc(O)cc1)NNCc1ccccc1)C(F)(F)P(=O)(O)O)C(N)=O |
CHEMBL21504 | COc1ccc2onc(/C(C#N)=C/c3ccccc3OCCCN3CCCCC3)c2c1 |
CHEMBL22060 | N/C(=N/CC(=O)O)NO |
CHEMBL22061 | CCCCCCCCCCCC(=O)c1ccc(O)c(C(=O)NCc2ccc(Cl)c(Cl)c2)c1 |
CHEMBL22062 | CC(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1 |
CHEMBL4435170 | [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC |
CHEMBL4435171 | C#CCOc1c(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cccc1OC |
CHEMBL4435172 | Cc1csc(NC(=O)Cn2cc(-c3ccc(F)cc3)nn2)n1 |
CHEMBL4435173 | Cn1nc(-c2ccccc2)cc1Nc1cc(O)cc(O)c1C(=O)N1Cc2ccccc2C1 |
CHEMBL4435174 | C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@H]1C[C@@H](O)[C@H](O)CO1 |
CHEMBL4435175 | COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cn1cnc(C(F)(F)F)c1 |
CHEMBL4435176 | Cc1nccc2c1[nH]c1cc(OCc3cn(C/C=C/c4ccc(F)cc4)nn3)ccc12 |
CHEMBL4435177 | O=C(Nc1ccc(Oc2cccc(C(F)(F)F)c2)cc1)c1c(F)cccc1Cl |
CHEMBL4435178 | S=C(NNc1c2c(nc3ccccc13)CCCC2)Nc1ccc(Br)cc1 |
CHEMBL4435179 | C=C(COC)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12 |
CHEMBL4435180 | O=C1Nc2cc(Cl)ccc2/C1=C/c1ccc(-c2nnc(-c3cc(O)cc(O)c3)o2)cc1 |
CHEMBL4435181 | N=C(N)Nc1cccc2c(C(NC(=O)OCc3ccccc3)P(=O)(Oc3ccccc3)Oc3ccccc3)cccc12.O=C(O)C(F)(F)F |
CHEMBL4435182 | CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)Cc5cnn(-c6ccc(F)cc6)c5C(C)(C)[C@@H]4[C@H](O)C[C@]23C)O1 |
CHEMBL4435183 | CN1C(=O)C2(c3ccccc31)c1c(c3ccccc3oc1=O)Oc1c2c(=O)oc2ccccc12 |
CHEMBL4435184 | CCc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1 |
CHEMBL4435185 | Cc1ccc(C)c2c1CCC21CCN(CCc2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1 |
CHEMBL4435186 | CCCOc1ccc(NC(=O)C(=O)N2CCN(C)CC2)cc1-c1nc(CC)c(CC)c(=O)[nH]1 |
CHEMBL4435187 | COc1ccc(Cn2nc(-c3ccoc3)cc2Nc2cc(O)cc(O)c2C(=O)N2Cc3cccnc3C2)cc1 |
CHEMBL22063 | CC(C)=NNC(=N)NNCC(=O)O |
CHEMBL659 | COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2 |
CHEMBL22155 | Nc1nc(O)c2ncn(CS(=O)(=O)C(CO)CO)c2n1 |
CHEMBL21552 | Cc1cnc(-c2cccc([N+](=O)[O-])c2)n2nc(N)nc12 |
CHEMBL21553 | CN1CC[C@@H]2CCc3cc[n+]([BH2-]C#N)cc3[C@@H]21 |
CHEMBL21554 | CCCn1c(=O)c2c(nc(-c3ccc(C(=O)OC)cc3)n2C)n(CCC)c1=O |
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