ID large_stringlengths 7 13 | SMILES large_stringlengths 8 181 | SELFIES stringlengths 36 606 | SAFE stringlengths 8 198 |
|---|---|---|---|
CHEMBL163562 | CCCCCCCCCCCCCCCCOC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Ring1][=Branch2][C][Branch1][C][C][C] | CCCCCCCCCCCCCCCC4.c15c6cccc17.C2(=O)CC3=O.C6(C)C.C7(C)C.O24.N35 |
CHEMBL4576052 | CCOc1ccc(S(=O)(=O)Nc2cc(Sc3ccc(C)cc3)c(O)c3ccccc23)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1][C][=C][Ring2][Ring1][=N] | c17cc8c(O)c2ccccc12.c15ccc(S6(=O)=O)cc1.c19ccc(C)cc1.CC4.O45.N67.S89 |
CHEMBL4790674 | COc1ccc(-c2nocc2-c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch1][S][C][=N][O][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c13ccc4cc1.c14nocc15.c15ccccc1.CO3 |
CHEMBL4935402 | O=S(=O)(c1ccc(NCCn2ccnc2)cc1)N1CCCC1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][N][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][=C][N][C][C][C][C][Ring1][Branch1] | O=S4(=O)c1ccc5cc1.n16ccnc1.N14CCCC1.C3C6.N35 |
CHEMBL5767388 | Nc1nccn2c(C34CCC(C(=O)O)(CC3)CC4)nc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3)c12 | [N][C][=N][C][=C][N][C][Branch2][Ring1][=Branch1][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][Branch1][C][C][Ring1][=Branch2][C][C][Ring1][O][=N][C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][=N][Ring1][=... | Nc1nccn2c%10nc%11c12.C12%10CCC8(CC1)CC2.c1%11ccc9cc1.c17cc%12ccn1.C8(=O)O.C69=O.C1%12CC1.N67 |
CHEMBL5957642 | COC(=O)N1c2ccc3c(nc(C[C@H](C(=O)O)c4ccccc4)n3C3CCCCCC3)c2CC[C@@H]1C | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][=C][Branch2][Ring1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][C][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][O][C][C][C@@H1][Ring2][Ring1][#C][C] | N16c2ccc3c(nc7n39)c2CCC1C.C19CCCCCC1.C7C8C(=O)O.c18ccccc1.C56=O.CO5 |
CHEMBL1516291 | Cc1ccc2c(c1)c(N1CCCC1=O)c(C(=O)Nc1ccc(F)cc1F)n2C | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][Ring2][Ring1][#Branch1][C] | Cc1ccc2c(c1)c6c5n2C.c14ccc(F)cc1F.N16CCCC1=O.C35=O.N34 |
CHEMBL2235618 | Cc1ccc(Cc2nn(CC(=O)NNS(=O)(=O)c3ccc(Cl)cc3)c(=O)n2CCc2c[nH]c3ccccc23)cc1 | [C][C][=C][C][=C][Branch2][Branch1][Branch2][C][C][=N][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch... | C4C(=O)NNS(=O)(=O)c1ccc(Cl)cc1.c18c[nH]c2ccccc12.c16nn4c(=O)n15.Cc1ccc7cc1.C5C8.C67 |
CHEMBL5838664 | Nc1ncnn2c(-c3ccc(Cl)c(C(=O)N[C@@H]4CN(C(=O)c5ccccc5)C[C@@H]4F)c3)cc(C(F)(F)F)c12 | [N][C][=N][C][=N][N][C][Branch2][Ring2][O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=N][F][=C][Ring2][Ring1][Branch2][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][R... | Nc1ncnn2c%12cc%11c12.c1%12ccc(Cl)c9c1.C18CN7CC1F.c1%10ccccc1.C%11(F)(F)F.C69=O.C7%10=O.N68 |
CHEMBL5816221 | CCOc1cc(C2COB(O)C2)nc(-c2ccc(OC)c(OCC)c2)n1 | [C][C][O][C][=C][C][Branch1][O][C][C][O][B][Branch1][C][O][C][Ring1][=Branch1][=N][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring2][O][C][C][=C][Ring1][O][=N][Ring2][Ring1][#Branch1] | c15cc8nc9n1.c19ccc6c7c1.C18COB(O)C1.CC3.O35.O6C.O47.C4C |
CHEMBL5288222 | COCCCN1CCC(O)(c2nnc(-c3nn(C(C)C)c4ccccc34)o2)CC1 | [C][O][C][C][C][N][C][C][C][Branch1][C][O][Branch2][Ring1][#C][C][=N][N][=C][Branch2][Ring1][Branch1][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][O][Ring1][P][C][C][Ring2][Ring1][Branch2] | c18nn7c2ccccc12.N16CCC9(O)CC1.c19nnc8o1.C5CC6.C7(C)C.CO5 |
CHEMBL1620599 | CC1NC(C)(C)Cc2c1ccc1ccccc21 | [C][C][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | CC1NC(C)(C)Cc2c1ccc1ccccc21 |
CHEMBL3901295 | COc1cc(C(=O)NC(CCN(C)C)c2ccccc2)ccc1-c1cn[nH]c1 | [C][O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][C][C][=N][NH1][C][=Ring1][Branch1] | c14cc7ccc19.c18ccccc1.C58CC6.c19cn[nH]c1.C37=O.N6(C)C.CO4.N35 |
CHEMBL5022861 | O=C(Cc1cccc(F)c1)N1CC(N(Cc2ccncc2)CC2CC2)C1 | [O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][Branch2][Ring1][Ring1][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][S] | c18cccc(F)c1.c19ccncc1.N13CC6C1.O=C3C8.N456.C17CC1.C49.C57 |
CHEMBL5489550 | CC(=O)c1ccc(-c2nccnc2NCCc2ccncc2)s1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2] | c17nccnc14.c15ccc7s1.c16ccncc1.CC5=O.C3C6.N34 |
CHEMBL3729213 | COc1ccccc1-c1csc2nc(N3CCOC(C(N)=O)C3)nc(N3C4CCC3CC(OC)C4)c12 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][=N][C][Branch1][S][N][C][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][=N][C][Branch1][P][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][Ring1][O][C][C][Ring1][=Branch2][=C][Ring2][Ring1][N][Ring2][Ring1][=Branch2] | c1%10csc2nc7nc8c12.N18C2CCC1CC5C2.c16ccccc1%10.N17CCOC9C1.C9(N)=O.CO6.O5C |
CHEMBL6064224 | C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2N)C[C@@H]1COC | [C][=C][C][=Branch1][C][=O][N][C][C@@H1][Branch2][Ring2][O][N][N][=C][Branch2][Ring1][Branch2][C][#C][C][=C][C][N][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][Branch2][C][=C][Ring1][N][Cl][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][#Branch1][N][C][C@@H1][Ring2][Ring1][=N][C][O][C] | n1%10nc(C#Cc2cc3ncn%11c3cc2Cl)c8c1N.N16CC%10CC19.C=CC6=O.C1%11CC1.C8(N)=O.C79.O7C |
CHEMBL1493138 | CCN1CCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)c3c2c2ccccc2n3C)CC1 | [C][C][N][C][C][N][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][Ring2][Ring1][=C] | c16nn7c(=O)c2c1c1ccccc1n2C.N15CCN4CC1.c17ccc(C)cc1.C46=O.CC5 |
CHEMBL5175923 | COc1ccc(S(=O)(=O)NCCCCCCNCc2ccc(Br)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2] | c13ccc(S7(=O)=O)cc1.C4CCCCC5.c18ccc(Br)cc1.CO3.N47.N56.C68 |
CHEMBL214033 | O=C(O)[C@@H]1CCCN1CCOc1ccc(-c2ccccc2)cc1Sc1cccc(F)c1 | [O][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c14ccc9cc17.c18cccc(F)c1.C16CCCN15.c19ccccc1.O=C6O.C5C3.O34.S78 |
CHEMBL2037143 | CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c2sc3ccccc3n2c1-c1ccc(F)c(Cl)c1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][C][Branch1][=N][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c1%14c5c2sc3ccccc3n2c16.c16ccc(F)c(Cl)c1.CC%12C.C48=O.C79=O.C%13(C)C.N8%12.O4%10.C%10%14.C%115.O7%11.N9%13 |
CHEMBL525239 | C/C(=C\CNc1ncnc2[nH]cnc12)CO | [C][/C][=Branch1][P][=C][\C][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][O] | c14ncnc2[nH]cnc12.CC=5CO.C=5C3.N34 |
CHEMBL3593911 | CN(C)c1ccc(/C=C/C=C2\C(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][#Branch1][/C][=C][/C][=C][\C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N] | C1=6C(=O)N(C7)c2ccccc21.c17ccc([N+](=O)[O-])cc1.c14ccc(C=5)cc1.CN4C.C=5C=6 |
CHEMBL65336 | O=C(O)c1cccc2c1[nH]c1c3cc(Cl)ccc3oc21 | [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Ring1][=N][=Ring1][#Branch2] | c14cccc2c1[nH]c1c3cc(Cl)ccc3oc21.O=C4O |
CHEMBL5406285 | COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1F | [C][O][C][=C][C][=C][Branch2][Branch1][Ring1][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][F][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=N][Ring1][=Branch2][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring2][Ring1][N][C][=C][Ring2][Ring2][C][F] | C1%10%11CCC(F)(F)CC1.c18ccc2[nH]ncc2n1.c17ccc%11cc1F.N15CC(F)CC19.C5%10=O.C69=O.CO7.N68 |
CHEMBL3496709 | CCCn1nc2c(cc1=O)CN(CC(=O)Nc1nnc(C)s1)CC2 | [C][C][C][N][N][=C][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | n16nc2c(cc1=O)CN4CC2.c15nnc(C)s1.C4C3=O.CCC6.N35 |
CHEMBL5950138 | Cn1nc2c(c1-c1ccccc1)CC1CCCC2N1C(=O)c1ccc2ncccc2c1 | [C][N][N][=C][C][=Branch1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][#C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | Cn1nc2c(c15)CC1CCCC2N13.c14ccc2ncccc2c1.c15ccccc1.C34=O |
CHEMBL3973069 | CC1=CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](O)[C@](C)(O)[C@]2(C)CCC1=C(O)C(=O)OC1 | [C][C][=C][C][C][C@H1][C@@][Ring1][=Branch1][Branch1][C][C][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][C][O][C@][Ring2][Ring1][Ring1][Branch1][C][C][C][C][C][=C][Branch1][C][O][C][=Branch1][C][=O][O][C][Ring1][#Branch1] | CC1=CCCC2C1(C)C4C(O)C(C)(O)C26C.C6CC1=C(O)C(=O)OC1.c15cccnc1.C35=O.O34 |
CHEMBL2159577 | CSC(=CC(=O)/C=C/c1ccc(-n2cnnc2)cc1)SC | [C][S][C][=Branch2][Ring1][=Branch2][=C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring1][O][S][C] | CSC(=CC(=O)C=3)SC.C=3c1ccc4cc1.n14cnnc1 |
CHEMBL510830 | CC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)OC(=O)[C@H]1C | [C][C][C@H1][N][C][=Branch1][C][=O][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@... | C13NC(=O)c2csc(n2)C(C)NC(=O)C4N(C)C(=O)C5N(C)C(=O)C(C)OC(=O)C1C.c16ccccc1.C5(C)C.CC3.C46 |
CHEMBL5565102 | CCOC(=O)c1cn2c3c(c([C-](C#N)C(=O)OCC)c(F)cc3c1=O)OC[C@@H]2C | [C][C][O][C][=Branch1][C][=O][C][=C][N][C][=C][Branch2][Ring1][=N][C][Branch1][=N][C-1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][F][C][=C][Ring1][#C][C][Ring2][Ring1][Ring1][=O][O][C][C@@H1][Ring2][Ring1][Branch1][C] | c18cn2c3c(c9c(F)cc3c1=O)OCC2C.[C-]9(C#N)C5=O.C48=O.CC6.O46.O57.C7C |
CHEMBL5772821 | C=C1C[C@@H](c2nc3c(C)cccc3[nH]2)N(C(=O)c2nc(C)sc2-c2ccccc2)C1 | [C][=C][C][C@@H1][Branch1][P][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=N] | c16nc2c(C)cccc2[nH]1.C=C1CC6N4C1.c15nc(C)sc17.c17ccccc1.C45=O |
CHEMBL1996854 | COc1cccc(NC(=O)CC(=O)n2nc(-c3ccccc3)c(/N=N/c3ccc(Cl)cc3)c2-c2ccccc2)c1 | [C][O][C][=C][C][=C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][/N][=N][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2... | C4(=O)CC(=O)n1nc7c(N=Nc2ccc(Cl)cc2)c18.c15cccc6c1.c17ccccc1.c18ccccc1.CO5.N46 |
CHEMBL2002817 | Cc1cccc(NC2=NC(=O)C(CC(=O)Nc3ccccc3Cl)S2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=N][C][=Branch1][C][=O][C][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][Ring1][P][=C][Ring2][Ring1][Branch2] | N5C1=NC(=O)C7S1.Cc1cccc5c1.c16ccccc1Cl.C7C4=O.N46 |
CHEMBL2137694 | O=C(CCC1CCCN(C(=O)c2cc(F)ccc2F)C1)N1CCN(c2ccccn2)CC1 | [O][=C][Branch2][Ring1][=N][C][C][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][Ring1][S][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | c16cc(F)ccc1F.C17CCCN4C1.N13CCN5CC1.c15ccccn1.O=C3CC7.C46=O |
CHEMBL3939933 | COc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O | [C][O][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch2][N][Ring1][Branch1][C][Branch1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Bra... | c17cc2c(n15)C(c1ccc(Cl)cc1)N6C2=O.c13nc4ncc17.c16cc(Cl)ccc1C.N4(C)C.C5(C)C.CO3 |
CHEMBL5858655 | CC1(C)C(=O)N(Cc2ccc(C3CC3)nc2)C(=O)N1CC(O)CN1CCc2ccccc2C1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][Branch1][C][O][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | CC1(C)C(=O)N5C(=O)N16.N14CCc2ccccc2C1.c17ccc8nc1.C6C(O)C4.C18CC1.C57 |
CHEMBL5784245 | Cc1cc2[nH]cnc2cc1-c1cc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc2c(N)n1 | [C][C][=C][C][NH1][C][=N][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][F][=N][C][=C][Ring1][=N][C][Branch1][C][N][=N][Ring2][Ring1][C] | c17cc2cc5ncc2c(N)n1.Cc1cc2[nH]cnc2cc17.C16CC1F.C46=O.N45 |
CHEMBL5284583 | CCCCCCNNC(=O)c1ccc(Br)cc1 | [C][C][C][C][C][C][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | CCCCCCNNC2=O.c12ccc(Br)cc1 |
CHEMBL1903653 | COc1cc2nncc(SC)c2cc1OC | [C][O][C][=C][C][=N][N][=C][C][Branch1][Ring1][S][C][=C][Ring1][Branch2][C][=C][Ring1][N][O][C] | c13cc2nncc5c2cc14.CO3.S5C.O4C |
CHEMBL3087645 | Nc1cccc2c(-c3cccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)ccnc12 | [N][C][=C][C][=C][C][=C][Branch2][Ring2][=C][C][=C][C][=C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][=C][Ring2][Ring1][#Branch1][C][=C][N][=C][Ring2][Ring1][P][Ring2][Ring1][=... | Nc1cccc2c%10ccnc12.c17cc8cc9c1.c1%10cccc6c1.C8(F)(F)F.C9(F)(F)F.C57=O.N56 |
CHEMBL1313200 | COc1ccccc1C1C(C#N)=C(N)Oc2cc(C)n(CCCn3ccnc3)c(=O)c21 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][O][C][C][=C][Branch1][C][C][N][Branch1][O][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][C][=Ring1][S][Ring2][Ring1][#Branch1] | c14ccccc1C1C(C#N)=C(N)Oc2cc(C)n5c(=O)c21.n16ccnc1.C5CC6.CO4 |
CHEMBL3288356 | COC(Cc1ccc(OCc2cccc(-c3c(C)cccc3C)c2)nc1)C(=O)O | [C][O][C][Branch2][Ring2][=Branch1][C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=C][C][=C][C][Branch1][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][N][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O] | c19c(C)cccc1C.c17ccc6nc1.c18cccc9c1.C4(C7)C(=O)O.CO4.O56.C58 |
CHEMBL3634533 | COc1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][NH1][N][=C][Branch1][C][N][C][Ring1][#Branch2][=Ring1][=Branch1][C][=C][Ring1][S][C][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][S] | c1%11cccc2[nH]nc(N)c12.c18ccc9cc1.N16CCN7CC1.c1%10ccc%11cc1.C69=O.C7%10=O.CO8 |
CHEMBL4457583 | O=c1oc2ccccc2c2oc3c(Cl)cc(O)c(CN4CCCCC4)c3c12 | [O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][O][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C][C][Ring2][Ring1][#Branch2][=Ring2][Ring1][C] | O=c1oc2ccccc2c2oc3c(Cl)cc(O)c6c3c12.N15CCCCC1.C56 |
CHEMBL222091 | COc1ccc([C@H]2[C@H]3CCc4ccc(OC)cc4C3=NN2C=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C@H1][C@H1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][N][=N][N][Ring1][#C][C][=O][C][=C][Ring2][Ring1][#Branch1] | C17C2CCc3ccc6cc3C2=NN1C=O.c15ccc7cc1.CO5.O6C |
CHEMBL3305519 | CC(=O)Oc1c2c(c3c(c1OC(C)=O)CN(C)CC3)CCC2 | [C][C][=Branch1][C][=O][O][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=Branch1][#Branch2][=C][Ring1][=Branch1][O][C][Branch1][C][C][=O][C][N][Branch1][C][C][C][C][Ring1][N][C][C][C][Ring1][P] | c16c7c2c(c3c1CCC3)CCN(C)C2.CC4=O.C5(C)=O.O46.O57 |
CHEMBL2165773 | COc1ccc(OS(=O)(=O)c2ccc(NC(=O)NCCCl)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][C][=Branch1][C][=O][N][C][C][Cl][C][=C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | O6S(=O)(=O)c1ccc8cc1.c15ccc6cc1.C34=O.C7CCl.CO5.N38.N47 |
CHEMBL1419174 | COc1cc(CN(CC2CCCO2)C(=O)c2ccco2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][Branch2][C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][O][C] | c14cc%11cc5c16.C1%10CCCO1.c19ccco1.N378.C39=O.CO4.C7%11.C8%10.O5C.O6C |
CHEMBL106307 | CSc1cc(-c2ccc(Br)cc2)oc(=O)c1Br | [C][S][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=Ring1][=C][Br] | c13cc4oc(=O)c1Br.c14ccc(Br)cc1.CS3 |
CHEMBL4950375 | COc1ccccc1OC1(C(=O)O)CCN(Cc2ccc(-c3cc[nH]n3)o2)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][O][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | C148CCN7CC1.c15ccccc16.c19ccc%10o1.c1%10cc[nH]n1.C8(=O)O.CO5.O46.C79 |
CHEMBL589824 | CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CCN)CC3)cc(-c3ccccc3)n2)CC1 | [C][C][C][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][=C][C][Branch1][=C][N][C][C][C][Branch1][Ring2][C][C][N][C][C][Ring1][=Branch2][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1... | C7(=O)C%10CCC(=O)O.c1%12cc%11cc5n1.N16CCN7CC1.N1%11CCC%13CC1.c15ccccc1.CCCCC9.C46=O.C8%12=O.C%13CN.O49.N8%10 |
CHEMBL107941 | Clc1cc(Cl)cc(COC[C@H](c2ccccc2)N2CCNCC2)c1 | [Cl][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][#Branch1][C][O][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | Clc1cc6cc(Cl)c1.c17ccccc1.N15CCNCC1.C4C57.C36.O34 |
CHEMBL443676 | N#Cc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=C][\S][C][=Branch1][C][=S][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][C] | N#Cc1ccc(C=3)cc1.C1=3SC(=S)N4C1=O.C4C(=O)O |
CHEMBL2347887 | CCCCC1OC(=O)c2cc(N)ccc21 | [C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][O] | CCCCC1OC(=O)c2cc(N)ccc21 |
CHEMBL6024211 | CO[C@@H](C)CN1C[C@@H](NC(=O)Nc2c3c(nn2-c2ccccc2)CCC3)[C@H](c2ccccc2)C1 | [C][O][C@@H1][Branch1][C][C][C][N][C][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=N] | c18c2c(nn1%10)CCC2.N17CC9C%11C1.c1%10ccccc1.c1%11ccccc1.C6(C)C7.C45=O.CO6.N49.N58 |
CHEMBL5997528 | COc1cc(NC2=NC(=O)N(C)C3=NCC(c4cc(F)c(F)c(F)c4)N23)c(C)cc1F | [C][O][C][=C][C][Branch2][Ring2][#Branch2][N][C][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][C][Branch2][Ring1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][N][Ring2][Ring1][Ring2][Ring1][=C][=C][Branch1][C][C][C][=C][Ring2][Ring1][N][F] | N6C1=NC(=O)N(C)C2=NCC7N12.c15cc6c(C)cc1F.c17cc(F)c(F)c(F)c1.CO5 |
CHEMBL4294830 | O=c1cc(/C=C/c2cc(O)cc(O)c2)occ1O | [O][=C][C][=C][Branch1][P][/C][=C][/C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][Ring1][S][O] | O=c1cc(C=3)occ1O.C=3c1cc(O)cc(O)c1 |
CHEMBL1559409 | O=C(Nc1ccccc1C(=O)NCCCN1CCOCC1)c1ccccc1 | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc18.N15CCOCC1.c17ccccc1.C4CC5.O=C27.C38=O.N26.N34 |
CHEMBL2236829 | NC(=O)N/N=C/c1c(-c2ccccc2)n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12 | [N][C][=Branch1][C][=O][N][/N][=C][/C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][O][Ring1][=Branch1] | NC(=O)NN=Cc1c5n4c2ccccc12.c13ccc([N+](=O)[O-])cc1.c15ccccc1.C4C3=O |
CHEMBL1403159 | CCOC(=O)Cc1cc(O)n2nc(-c3ccc(OC)cc3)cc2n1 | [C][C][O][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][O][N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring1][=N][N][=Ring2][Ring1][C] | c17cc(O)n2nc8cc2n1.c18ccc6cc1.C4(=O)C7.CC5.O45.O6C |
CHEMBL1333188 | CC(=O)c1cccc(N(CC(=O)N2CCCCC2)S(C)(=O)=O)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring2] | c17cccc6c1.N13CCCCC1.C4C3=O.S5(C)(=O)=O.CC7=O.N456 |
CHEMBL4879321 | CNC(=O)c1cc2c(cc1F)C[C@]1(C2)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C(C)C | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][C@][Branch1][Ring2][C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][=C][N][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C][=Branch1][C][=S][N][Ring2][Rin... | c15cc2c(cc1F)CC1(C2)C(=O)N7C(=S)N14.c17cnc(C#N)c6c1.C6(F)(F)F.C35=O.C4(C)C.CN3 |
CHEMBL561570 | CCCCCCS(=O)(=O)c1cc(Cl)c(C(=O)CCN2CCOCC2)cc1Cl | [C][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][#C][C][=Branch1][C][=O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P][Cl] | CCCCCCS(=O)(=O)c1cc(Cl)c4cc1Cl.N13CCOCC1.C4(=O)CC3 |
CHEMBL4117558 | Nc1cccc(C(=O)NCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1 | [N][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][C][P+1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#C] | C4CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Nc1cccc5c1.C35=O.N34 |
CHEMBL4214944 | Cc1sc(C(=O)NCc2cccc(OC(F)(F)F)c2)c2c1[C@@H]1[C@H](C2)C1(C)C | [C][C][S][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][=C][C][=Ring2][Ring1][Ring2][C@@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][C][C] | Cc1sc6c2c1C1C(C2)C1(C)C.c17cccc4c1.O4C(F)(F)F.C36=O.N35.C57 |
CHEMBL3598180 | NC1CCc2cccc(-c3cccc(C(=O)NC4CC4)c3)c2CC1=O | [N][C][C][C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][#Branch1][=O] | NC1CCc2cccc8c2CC1=O.c18cccc7c1.C57=O.C16CC1.N56 |
CHEMBL204968 | Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)CCc3ccc(OC(F)(F)F)cc3)cc12 | [C][C][=C][C][Branch1][N][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=N][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=C][Ring2][Ring1][P][Ring2][Ring1][=Branch1] | Cc1cc8nc2ccc9cc12.c1%10ccc5cc1.C4(=O)CC%10.O5C(F)(F)F.N68C.C6C7.N7(C)C.N49 |
CHEMBL3696225 | O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccn(CC(F)(F)F)c(=O)c1O | [O][=C][Branch2][Ring1][#Branch1][N][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][C][=C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=Ring1][N][O] | c16ccn7c(=O)c1O.C15CCN4CC1.c14ccc(F)cc1.C7C(F)(F)F.O=C36.N35 |
CHEMBL296056 | CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2C(F)(F)F)CCCC1 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][Ring2][Ring1][C] | c1%10cccc%11c17.c14ccc8cc1%12.C194CCCC1.C%12(F)(F)F.CC%10C.C%11(C)C.C35=O.N8(C)C.N37.N56.C69 |
CHEMBL2387286 | CC(=O)N(C)C1CCN(C(=O)Nc2ccc(N3CCC(N4CCCC4C)C3)cc2)C1 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][O][C][=C][Ring1][P][C][Ring2][Ring1][=Branch2] | c18ccc9cc1.C1%10CCN6C1.N19CCC%11C1.N1%11CCCC1C.CC5=O.N5%10C.C67=O.N78 |
CHEMBL198197 | CCC(=O)NCn1c(=O)cc(Nc2ccc(C)c(CC)c2)[nH]c1=O | [C][C][C][=Branch1][C][=O][N][C][N][C][=Branch1][C][=O][C][=C][Branch1][P][N][C][=C][C][=C][Branch1][C][C][C][Branch1][Ring1][C][C][=C][Ring1][=Branch2][NH1][C][Ring1][P][=O] | n16c(=O)cc4[nH]c1=O.c15ccc(C)c7c1.CCC3=O.N3C6.N45.C7C |
CHEMBL1981533 | COc1ccccc1C(=O)NCC(=O)N/N=C/c1ccc2c(c1)OCO2 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | C5C(=O)NN=Cc1ccc2c(c1)OCO2.c14ccccc16.C36=O.CO4.N35 |
CHEMBL1408668 | Cc1[nH]c2ccc(C(=O)Nc3ccc(F)cc3)cc2c1C | [C][C][NH1][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][S][C][=Ring2][Ring1][Ring1][C] | Cc1[nH]c2ccc6cc2c1C.c15ccc(F)cc1.C46=O.N45 |
CHEMBL4576434 | CCCC(N)c1nnc2ccccn12 | [C][C][C][C][Branch1][C][N][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c13nnc2ccccn12.CCCC3N |
CHEMBL5910500 | CC(C)C1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(-c5ccc(OC(F)(F)F)c(C#N)c5)c34)c(F)c2)OC1 | [C][C][Branch1][C][C][C][Branch1][Ring1][C][O][C][N][=C][Branch2][Branch1][=C][N][C][=C][C][Branch1][C][F][=C][Branch2][Ring2][O][O][C][=C][C][=N][C][NH1][C][=C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][Ring1][C][#N][=C][Ring1][=N][C][Ring2][Ring1][=Br... | c17ccnc2[nH]cc%12c12.C1%10%11CN=C(N9)OC1.c19cc(F)c6c(F)c1.c1%12ccc8c(C#N)c1.O8C(F)(F)F.CC%10C.C%11O.O67 |
CHEMBL5906022 | C[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CC[C@H](O)C3)C[C@H]21 | [C][C@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][/C][=C][Branch1][C][\F][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][N][=C][Branch1][C][N][S][C@@][Branch1][#C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][O][C][Ring1][=Branch1][C][C@H1][Ring1][O][Ring2][Ring2][C] | CC17N=C(N)SC25CC12.C=6(F)c1ccc(C#N)cn1.c17cc(C=6)ccc1F.N14CCC(O)C1.C45=O |
CHEMBL3907278 | COc1ccc(-c2cc(N3CCC(CCNS(N)(=O)=O)CC3)ncn2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][C][Branch1][N][C][C][N][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][Ring1][=N][=N][C][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | c14ccc8cc1.c18cc6ncn1.N16CCC7CC1.N5S(N)(=O)=O.C7C5.CO4 |
CHEMBL1422810 | C[C@H]1[C@H](OC(=O)CCC(=O)NCc2ccc(C(=O)O)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1C24OO3 | [C][C@H1][C@H1][Branch2][Ring1][=N][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][O][C@@H1][O][C@@][Branch1][C][C][C][C][C@H1][C@H1][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][P][C][Ring1][=N][Ring1][#Branch1][O][O][Ring1][=N] | CC1C7OC2OC3(C)CCC4C(C)CCC1C24OO3.C5(=O)CCC6=O.c1%10ccc9cc1.C9(=O)O.O57.N68.C8%10 |
CHEMBL421048 | CN(CCCOc1ccc(Cc2ccccc2)cc1)CCS(N)(=O)=O | [C][N][Branch2][Ring1][Branch2][C][C][C][O][C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][S][Branch1][C][N][=Branch1][C][=O][=O] | c14ccc7cc1.c18ccccc1.C6CS(N)(=O)=O.C5CC3.CN56.O34.C78 |
CHEMBL46120 | N=C(N)Nc1ccc(CNC(=O)CC(=O)NCc2ccc(CNC(=O)CC(=O)NCc3ccc(NC(=N)N)cc3)cc2)cc1 | [N][=C][Branch1][C][N][N][C][=C][C][=C][Branch2][Branch1][#Branch1][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Bra... | c1%17ccc6cc1.c17ccc8cc1.c19ccc5cc1.C4(=O)CC%10=O.C%11(=O)CC%12=O.N=C(N)N%17.N5C(=N)N.C%136.N4%13.N%10%14.C%147.C%158.N%11%15.N%12%16.C%169 |
CHEMBL1727907 | CCc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][C][C][Ring1][Branch1][=C][Ring1][#C] | c17cccc(S6(=O)=O)c1.c18ccccc15.N6C1=NCCC1.C4C3=O.CC8.O45.N37 |
CHEMBL5864820 | COc1cccc(C2CCc3c(cnn(-c4ncc(N5CCCC5)cn4)c3=O)C2)c1C | [C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][C][C][C][=C][Branch2][Ring1][N][C][=N][N][Branch2][Ring1][C][C][=N][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=N][Ring1][O][C][Ring1][P][=O][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N][C] | C19CCc2c(cnn8c2=O)C1.c16cccc9c1C.c18ncc7cn1.N17CCCC1.CO6 |
CHEMBL2042002 | CNC(=O)c1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2N)cc1 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][N][=C][Ring1][S][N][C][=C][Ring2][Ring1][#Branch1] | c17ccc(S(C)(=O)=O)cc1.c16cc7cnc1N.c15ccc6cc1.C45=O.CN4 |
CHEMBL1997223 | CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1 | [C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N] | C16CCN4CC1.c15ccccc1.c17cccs1.CCC3=O.N356.C4C7 |
CHEMBL3458577 | OCc1cc2ccccc2nc1N1CCCC1 | [O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1] | c14cc2ccccc2nc13.N13CCCC1.OC4 |
CHEMBL4095760 | CO[C@H]1C[C@@H](OCc2ccc(C=O)o2)O[C@@H]1[C@@H](C)O | [C][O][C@H1][C][C@@H1][Branch1][=C][O][C][C][=C][C][=C][Branch1][Ring1][C][=O][O][Ring1][#Branch1][O][C@@H1][Ring1][=C][C@@H1][Branch1][C][C][O] | C15CC4OC16.c17ccc(C=O)o1.C6(C)O.CO5.O34.C37 |
CHEMBL211802 | COc1ccc(CN2CCC=C(CCC(=O)NO)C2=O)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][C][=C][Branch1][=Branch2][C][C][C][=Branch1][C][=O][N][O][C][Ring1][N][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | N15CCC=C(CCC(=O)NO)C1=O.c13ccc6c4c1.CO3.C56.O4C |
CHEMBL589063 | CCCN(CCC)C(=O)N1c2ccccc2Sc2ccccc21 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | N14c2ccccc2Sc2ccccc21.CCC5.N356.C6CC.C34=O |
CHEMBL5086241 | CSc1ncc2c(=O)n(CC3(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC34CCCC4)cnc2n1 | [C][S][C][=N][C][=C][C][=Branch1][C][=O][N][Branch2][Ring2][#Branch1][C][C][Branch1][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][S][C][C][C][C][Ring1][Branch1][C][=N][C][Ring2][Ring1][N][=N][Ring2][Ring1][S] | c18ncc2c(=O)n6cnc2n1.C17(O)CCN5CC12CCCC2.C5(=O)C(C)CC(F)(F)F.CS8.C67 |
CHEMBL5567036 | COc1ccc(-n2cncc2-c2cc(Cc3ccccc3)c(O)cc2O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=N][C][=C][Ring1][Branch1][C][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][O][C][=C][Ring1][=C][O][C][=C][Ring2][Ring1][#Branch2] | c18cc5c(O)cc1O.c14ccc7cc1.n17cncc18.c16ccccc1.CO4.C56 |
CHEMBL6018738 | C[C@H](c1ccccc1)N1CCC(Oc2cc(F)c(S(=O)(=O)Nc3cscn3)c(F)c2Cl)CC1 | [C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring2][C][O][C][=C][C][Branch1][C][F][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][S][C][=N][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][P][Cl][C][C][Ring2][Ring1][=Branch2] | c15cc(F)c(S7(=O)=O)c(F)c1Cl.N16CCC4CC1.c19ccccc1.c18cscn1.CC69.O45.N78 |
CHEMBL1957481 | COCCC#Cc1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N3CC(F)(F)CN=C32)c1 | [C][O][C][C][C][#C][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Branch1][C][N][N][C][C][Branch1][C][F][Branch1][C][F][C][N][=C][Ring1][Branch2][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N] | C167N=C(N)N2CC(F)(F)CN=C21.C4CC#Cc1cccc6c1.c17ccc5cc1.O5C(F)F.CO4 |
CHEMBL1623326 | CC(C)CCC(O)(c1ccc(Br)cc1)C(CNCCCCO)c1ccccc1 | [C][C][Branch1][C][C][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][Branch2][C][N][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(C)CCC4(O)C5C2.c14ccc(Br)cc1.c15ccccc1.C3CCCO.N23 |
CHEMBL1991513 | O=C(CC/C=C(/CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1 | [O][=C][Branch2][Ring2][=Branch1][C][C][/C][=C][Branch1][P][/C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C=3(CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.O=C2CCC=3.c12ccccc1 |
CHEMBL1725578 | COc1cc(CN2CCN(Cc3c[nH]c4ccccc34)CC2CCO)cc(OC)c1 | [C][O][C][=C][C][Branch2][Ring1][=N][C][N][C][C][N][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][S][C][C][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N] | c1%11c[nH]c2ccccc12.c15cc6cc%10c1.N17CCN8CC19.C9CO.CO5.C7%10.C8%11.O6C |
CHEMBL4578162 | Nc1ccccc1NC(=O)CCCCCN(CC(=O)NCc1ccccc1)C(=O)c1cccc2ccccc12 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c1%10cccc2ccccc12.C3(=O)CCCCC6.Nc1ccccc19.c1%11ccccc1.C7C4=O.N567.C5%10=O.N39.N48.C8%11 |
CHEMBL4591352 | COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@H]4c3cccc(F)c3C(F)(F)F)cc12 | [C][O][C][=C][Branch1][Ring1][C][#N][C][=C][C][NH1][C][Branch2][Ring2][Ring1][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][O][C@H1][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][C][Ring2][Ring1][#C][=Ring2][Ring1][=Branch2] | c17nc2n(n1)CCOC2c1cccc(F)c16.c15c(C#N)ccc2[nH]c7cc12.C6(F)(F)F.CO5 |
CHEMBL3991109 | CC(=O)SCCC[P+](c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1 | [C][C][=Branch1][C][=O][S][C][C][C][P+1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C2CC[P+](c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1.CC(=O)S2 |
CHEMBL1972471 | CC(=O)N(C)c1cc(NCc2ccccc2)ccc1OCc1ccccc1 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cc8ccc15.c19ccccc1.c1%10ccccc1.CC3=O.N37C.N68.C69.O45.C4%10 |
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