ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
0 | CCC[S+]([O-])c1ccc2[nH]c(=NC(=O)OC)[nH]c2c1 | [C][C][C][S+1][Branch1][C][O-1][C][=C][C][=C][NH1][C][=Branch1][Branch2][=N][C][=Branch1][C][=O][O][C][NH1][C][Ring1][#Branch2][=C][Ring1][=C] | CCC[S+]([O-])c1ccc2[nH]c(=NC3=O)[nH]c2c1.O3C |
1 | CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][N][=C][Ring1][Branch1] | CC(C)(C)C(=O)C24.c13ccc(Cl)cc1.n14ccnc1.O23 |
2 | Cc1c(Cl)cccc1Nc1ncccc1C(=O)OCC(O)CO | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O] | Cc1c5cccc1Cl.c14ncccc16.C3C(O)CO.C26=O.N45.O23 |
5 | CCOC(=O)c1cncn1C1CCCc2ccccc21 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | c15cncn1C1CCCc2ccccc21.C35=O.CC4.O34 |
6 | COc1ccccc1OC(=O)Oc1ccccc1OC | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c14ccccc15.c16ccccc17.C23=O.CO4.O25.O36.O7C |
9 | CCC(=O)c1ccc(OCC(O)CO)c(OC)c1 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][O][C][C][Branch1][C][O][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=C] | c15ccc3c4c1.C2C(O)CO.CCC5=O.O23.O4C |
11 | COc1cc2c(cc1O)N=CC1CCC(O)N1C2=O | [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][N][=C][C][C][C][C][Branch1][C][O][N][Ring1][=Branch1][C][Ring1][=C][=O] | c13cc2c(cc1O)N=CC1CCC(O)N1C2=O.CO3 |
12 | COc1c(C)cnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C | [C][O][C][=C][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring1][C][S+1][Branch1][C][O-1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][Ring1][C] | C5[S+]([O-])c1nc2ccccc2[nH]1.c14c(C)cnc5c1C.CO4 |
15 | CC1CC(OC(=O)CN2CCCC2=O)CC(C)(C)C1 | [C][C][C][C][Branch1][#C][O][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][C] | CC1CC4CC(C)(C)C1.N15CCCC1=O.C3(=O)C5.O34 |
16 | O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][#C] | N14CC(=O)N2CCc3ccccc3C2C1.C15CCCCC1.O=C45 |
17 | COC(=O)c1c[nH]c2cc(OC(C)C)c(OC(C)C)cc2c1=O | [C][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][=C][C][Ring2][Ring1][C][=O] | c18c[nH]c2cc6c7cc2c1=O.C38=O.C4(C)C.C5(C)C.CO3.O46.O57 |
18 | CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][C][Cl][C][=C][Ring1][O][N][Ring1][S] | C13NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1.CC3 |
20 | CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1] | CC(C)(C)C(=O)C24.c13ccc(Cl)cc1.n14cncn1.O23 |
21 | COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC | [C][O][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][O][C] | c14cc7cc5c16.N13CCOCC1.C37=O.CO4.O5C.O6C |
23 | COc1ccc(C=C2CCCN=C2c2cccnc2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | C1=5CCCN=C1c1cccnc1.c13ccc(C=5)c4c1.CO3.O4C |
25 | CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12 | [C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1] | c15cc(C)c6c2ccccc12.CC3=O.C4(C)=O.O35.O46 |
27 | CC1(C)C(=O)Nc2cc3nc(-c4ccncc4)[nH]c3cc21 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][C][=Ring1][O][C][=C][Ring1][#C][Ring2][Ring1][Ring2] | CC1(C)C(=O)Nc2cc3nc5[nH]c3cc21.c15ccncc1 |
28 | CC(C)C=c1[nH]c(=O)c(=Cc2ccccc2)[nH]c1=O | [C][C][Branch1][C][C][C][=C][NH1][C][=Branch1][C][=O][C][=Branch1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][=C][=O] | CC(C)C=c1[nH]c(=O)c(=Cc2ccccc2)[nH]c1=O |
30 | CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1 | [C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][=C][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][#N][=C][Ring1][P] | c14cc5cc6c1.CC4(C)C#N.n13cncn1.C6(C)(C)C#N.C35 |
31 | CNC(=O)Oc1ccccc1C(=O)Nc1ccccc1 | [C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc17.c16ccccc1.C23=O.C47=O.CN3.O25.N46 |
32 | COc1ccc(-c2nnc(C)nc2-c2ccc(OC)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c15nnc(C)nc16.c13ccc5cc1.c16ccc4cc1.CO3.O4C |
33 | Nc1ncnc2c1ncn2Cc1c(F)cccc1Cl | [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | Nc1ncnc2c1ncn23.c14c(F)cccc1Cl.C34 |
34 | Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1 | [Cl][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][O][C][C][O][Ring1][O][C][Branch1][C][Cl][=C][Ring2][Ring1][C] | Clc1ccc6c(Cl)c1.C156OCCO1.n14cncn1.C45 |
35 | Cc1cc(Cc2cnc(N)nc2N)c2cccnc2c1N(C)C | [C][C][=C][C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][N][Branch1][C][C][C] | Cc1cc4c2cccnc2c13.c15cnc(N)nc1N.N3(C)C.C45 |
36 | NS(=O)(=O)c1ccc(NCc2ccccc2)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | NS(=O)(=O)c1ccc4cc1.c15ccccc1.N34.C35 |
37 | CC1(C)C=C(n2ccccc2=O)c2cc(C#N)ccc2O1 | [C][C][Branch1][C][C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][Ring2][Ring1][Ring2] | CC1(C)C=C(n2ccccc2=O)c2cc(C#N)ccc2O1 |
38 | O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1 | [O][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C] | O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1 |
39 | CN(CCO)c1nc2c(c(=O)n(C)c(=O)n2C)n1C | [C][N][Branch1][Ring2][C][C][O][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][N][Ring1][=N][C] | c14nc2c(c(=O)n(C)c(=O)n2C)n1C.CN34.C3CO |
41 | CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21 | [C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2] | CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21 |
42 | NS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCCCC1)C2=O | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C][=O] | NS(=O)(=O)c1cc2c(cc1Cl)CN3C2=O.C13CCCCC1 |
43 | CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl | [C][C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c13cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl.CC3 |
44 | CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)C1O | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Ring2][Ring1][Ring1][O] | CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)C1O |
45 | Nc1nc2c(ncn2C2CC(CO)C2CO)c(=O)[nH]1 | [N][C][=N][C][=C][Branch2][Ring1][C][N][=C][N][Ring1][Branch1][C][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][C] | Nc1nc2c(ncn25)c(=O)[nH]1.C15CC3C14.C3O.C4O |
46 | CC12CCC3=C(CCc4cc(O)ccc43)C1CCC2=O | [C][C][C][C][C][=C][Branch1][S][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][O][C][Ring1][#C][C][C][C][Ring2][Ring1][C][=O] | CC12CCC3=C(CCc4cc(O)ccc43)C1CCC2=O |
47 | CNC(=O)c1ccc(Cl)c(S(=O)(=O)NC)c1 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Ring1][N] | c14ccc(Cl)c(S3(=O)=O)c1.C24=O.CN2.N3C |
48 | NC(=O)c1cc(Br)cc(Br)c1O | [N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Br][=C][Ring1][Branch2][O] | c12cc(Br)cc(Br)c1O.NC2=O |
49 | O=C(c1ccccc1)c1cccc(NS(=O)(=O)C(F)F)c1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][F][=C][Ring1][=N] | c15cccc3c1.c14ccccc1.S2(=O)(=O)C(F)F.O=C45.N23 |
50 | CCCN(CCC)S(=O)(=O)c1ccc(C)cc1 | [C][C][C][N][Branch1][Ring2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(C)cc1.CCC2.N234.C3CC |
52 | CCc1ccccc1-n1c(C)nc2ccccc2c1=O | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | n14c(C)nc2ccccc2c1=O.c13ccccc14.CC3 |
53 | CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl | [C][C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c13cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl.CC3 |
54 | CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 | [C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c12nc(N)nc(N)c13.c13ccc(Cl)c(Cl)c1.CC2 |
55 | Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2 | [C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][O][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring1][S] | Cc1c(O)c(C)c2c(c1O)C(=O)CC3O2.c13ccc(O)cc1 |
58 | COc1c(OC)c(OC(C)=O)c2cc(Cl)ccc2c1OC(C)=O | [C][O][C][=C][Branch1][Ring1][O][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=C][Ring1][P][O][C][Branch1][C][C][=O] | c15c6c7c2cc(Cl)ccc2c18.C3(C)=O.C4(C)=O.CO5.O6C.O37.O48 |
59 | Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | Cc1nc2ccccc2c(=O)n13.c13ccccc1Cl |
60 | CCOc1ccc(-n2c(C)nc3ccccc3c2=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][C] | n16c(C)nc2ccccc2c1=O.c15ccc6cc1.CC4.O45 |
61 | Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1nc2ccccc2c(=O)n13.c13ccc(Cl)cc1 |
62 | Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2 | [C][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][S][Branch1][C][N][=Branch1][C][=O][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][=C] | Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2 |
64 | Cc1ccc(C)n1Nc1ccc(N2CCOCC2)nn1 | [C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=N][Ring1][N] | Cc1ccc(C)n1Nc1ccc3nn1.N13CCOCC1 |
66 | Nc1ncnc2c1ncn2C1C=C(CO)C(O)C1O | [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][=C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O] | Nc1ncnc2c1ncn23.C13C=C(CO)C(O)C1O |
67 | O=C(c1ccccc1Nc1ccncc1)N1CCCCC1 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c15ccccc13.c14ccncc1.N12CCCCC1.O=C25.N34 |
69 | CC(=O)Nc1ccc(OC(=O)c2cccs2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C] | c16ccc5cc1.c17cccs1.CC4=O.C37=O.N46.O35 |
71 | OCC1(CO)COC(C(Cl)(Cl)Cl)OC1 | [O][C][C][Branch1][Ring1][C][O][C][O][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][C][Ring1][N] | C134COC2OC1.C2(Cl)(Cl)Cl.OC3.C4O |
75 | Cc1c2c(cn1C)NC(=O)CN=C2c1ccccc1 | [C][C][=C][C][=Branch1][=Branch1][=C][N][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1c2c(cn1C)NC(=O)CN=C2c1ccccc1 |
76 | CCn1nc(C)c2c1C(c1ccccc1)=NCC(=O)N2 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][C][=Branch1][C][=O][N][Ring1][=C] | n13nc(C)c2c1C(c1ccccc1)=NCC(=O)N2.CC3 |
78 | CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O | [C][C][N][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][C][Ring1][P][=O] | S3(=O)(=O)c1ccc(N)cc1.n15ccc4nc1=O.CC5.N34 |
79 | Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 | [C][C][=C][N][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][=C][Ring1][P] | S3(=O)(=O)c1ccc(N)cc1.Cc1cnc4nc1.N34 |
80 | Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1 | [N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S] | Nc1ccc(S3(=O)=O)cc1.c14cnccn1.N34 |
81 | CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1 | [C][C][=Branch1][C][=O][N][Branch1][N][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | S3(=O)(=O)c1ccc(N)cc1.c14onc(C)c1C.CC2=O.N234 |
82 | NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=C] | NS(=O)(=O)c1ccc3cc1.N13CCCCS1(=O)=O |
83 | CN1C(=O)CC(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21 | [C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][#Branch1] | CN1C(=O)CC(=O)N(c2ccccc2)c2cc3ccc21.C3(F)(F)F |
84 | Cc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][C][=Branch1][C][=O][N][Ring1][#C][C] | Cc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C |
85 | CS(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring1][#C] | CS(=O)(=O)c1ccc4cc1.c14cn2ccccc2n1 |
86 | Cc1nn(C)c2c1C(c1cccc(Cl)c1)=NCCN2 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][C][C][N][Ring1][=C] | Cc1nn(C)c2c1C(c1cccc(Cl)c1)=NCCN2 |
87 | NS(=O)(=O)c1cc(C(=O)c2ccc(O)cc2)cs1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][S][Ring1][=C] | NS(=O)(=O)c1cc3cs1.c14ccc(O)cc1.C34=O |
88 | COC1C(O)C(CO)OC1n1cnc2c(N)ncnc21 | [C][O][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][Ring1][Branch2][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2] | n15cnc2c(N)ncnc21.C13C5OC4C1O.CO3.C4O |
89 | N#Cc1ccc(Nc2ncnc3c2CCC3O)cc1 | [N][#C][C][=C][C][=C][Branch1][S][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][O][C][=C][Ring1][P] | c14ncnc2c1CCC2O.N#Cc1ccc5cc1.N45 |
90 | CN(C)c1ncnc2c1ncn2Cc1ccccc1 | [C][N][Branch1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ncnc2c1ncn24.c15ccccc1.CN3C.C45 |
91 | CCOC(=O)n1nc(N)c2c1CN(C(=O)OC(C)(C)C)C2 | [C][C][O][C][=Branch1][C][=O][N][N][=C][Branch1][C][N][C][=C][Ring1][=Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N] | C3(=O)n1nc(N)c2c1CN5C2.C7(C)(C)C.C45=O.CC6.O36.O47 |
92 | O=C1c2cccnc2CN1Cc1c(F)cccc1F | [O][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][Ring1][=Branch2][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | O=C1c2cccnc2CN13.c14c(F)cccc1F.C34 |
93 | COc1ccc(CN2Cc3ncccc3C2=O)cc1 | [C][O][C][=C][C][=C][Branch1][S][C][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=C][Ring1][P] | N15Cc2ncccc2C1=O.c14ccc6cc1.CO4.C56 |
94 | O=C1c2cccnc2CN1Cc1ccc(Cl)cc1 | [O][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=C1c2cccnc2CN13.c14ccc(Cl)cc1.C34 |
95 | O=C1c2cccnc2CN1Cc1cccc(Cl)c1 | [O][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][Ring1][=Branch2][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | O=C1c2cccnc2CN13.c14cccc(Cl)c1.C34 |
96 | O=C1c2cccnc2CN1Cc1ccccc1C(F)(F)F | [O][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | O=C1c2cccnc2CN13.c14ccccc15.C5(F)(F)F.C34 |
97 | CCOc1ccnc(N2CCN(C(=O)c3sccc3C#N)CC2)n1 | [C][C][O][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][#N][C][C][Ring1][#C][=N][Ring2][Ring1][Branch1] | c16ccnc7n1.N17CCN4CC1.c18sccc1C#N.C48=O.CC5.O56 |
98 | CCc1nc(C#N)c(N2CCc3ccccc3CC2)nc1C | [C][C][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][S][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][N][=C][Ring2][Ring1][Ring1][C] | N14CCc2ccccc2CC1.c15nc(C#N)c4nc1C.CC5 |
99 | COc1cccc(-c2csc(-c3cccnc3)n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][=C][Ring1][P] | c14cccc5c1.c15csc6n1.c16cccnc1.CO4 |
100 | CC1(O)C(O)C(CO)OC1n1ccc2c(N)ncnc21 | [C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][Ring1][=Branch2][N][C][=C][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2] | n14ccc2c(N)ncnc21.CC1(O)C4OC3C1O.C3O |
101 | CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S] | c15ccc7cc1.c16ccccc1N.CC3=O.C47=O.N35.N46 |
102 | CSc1nc2ccccc2n1Cc1ccccn1 | [C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15nc2ccccc2n13.c14ccccn1.CS5.C34 |
103 | Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][=C][N][=C][N][Ring1][Branch1][C][C][O][C][C][O][Ring1][Branch1][N][Branch1][C][C][C][Ring1][P][=O] | Cn1c(=O)c2c(ncn23)n(C)c1=O.C14OCCO1.C34 |
105 | CC(=O)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Ring2] | c17ccc6c3c1.c14ccc(F)cc1F.S5(C)(=O)=O.CC7=O.N56.O34 |
106 | Cn1c(=O)c2c(ncn2CC(=O)N2CCOCC2)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c(=O)c2c(ncn24)n(C)c1=O.N13CCOCC1.C4C3=O |
107 | CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccsc2C1=O | [C][N][C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][=C][N][Ring1][N][C][C][=C][S][C][=Ring1][Branch1][C][Ring2][Ring1][Ring2][=O] | CN1Cc2c5ncn2-c2ccsc2C1=O.C4(C)(C)C.C35=O.O34 |
108 | Nc1nc2c(ncn2C2OC(CO)C(O)C2F)c(=O)[nH]1 | [N][C][=N][C][=C][Branch2][Ring1][Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][F][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring1] | Nc1nc2c(ncn24)c(=O)[nH]1.C14OC3C(O)C1F.C3O |
109 | CNC(=O)OCc1nc(SC)n(C)c1COC(=O)NC | [C][N][C][=Branch1][C][=O][O][C][C][N][=C][Branch1][Ring1][S][C][N][Branch1][C][C][C][=Ring1][Branch2][C][O][C][=Branch1][C][=O][N][C] | c18nc%10n(C)c19.C24=O.C35=O.CN4.O26.C68.S%10C.C79.O37.N5C |
111 | CC(C)n1c(=O)c2c(-c3noc(C4CC4)n3)ncn2c2ccccc21 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][#C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][N][=C][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n15c(=O)c2c6ncn2c2ccccc21.c16noc7n1.CC5C.C17CC1 |
112 | O=C1CCCN1S(=O)(=O)c1ccc(Cl)cc1 | [O][=C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=C1CCCN1S(=O)(=O)c1ccc(Cl)cc1 |
114 | CCc1c(OC)nc2nc(-c3noc(C)n3)cn2c1C | [C][C][C][C][Branch1][Ring1][O][C][=N][C][=N][C][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][=C][N][Ring1][O][C][=Ring1][P][C] | c15c4nc2nc6cn2c1C.c16noc(C)n1.CC5.O4C |
115 | Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1 | [N][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][N][=C][N][Branch1][N][C][C][=C][C][Branch1][Ring1][C][O][C][Ring1][#Branch1][C][Ring1][N][=N][Ring2][Ring1][Ring2] | Nc1nc4c2ncn7c2n1.C17C=CC6C1.C15CC1.N45.C6O |
116 | CSc1c(CCC(C)O)c(O)c(C)c(O)c1C(C)=O | [C][S][C][=C][Branch1][Branch2][C][C][C][Branch1][C][C][O][C][Branch1][C][O][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][=C][C][Branch1][C][C][=O] | c14c2c(O)c(C)c(O)c13.C3CC(C)O.C2(C)=O.CS4 |
117 | COc1cnc2c3c(nccc13)C(=O)c1ccccc1-2 | [C][O][C][=C][N][=C][C][=C][Branch1][=Branch2][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | c14cnc2c3c(nccc13)C(=O)c1ccccc1-2.CO4 |
118 | Cc1cccc(C)c1NC(=O)c1ccc(S(C)(=O)=O)cc1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c14ccc(S(C)(=O)=O)cc1.Cc1cccc(C)c13.C24=O.N23 |
119 | Cc1nc(Cn2cnc3c2c(=O)[nH]c(=O)n3C)no1 | [C][C][=N][C][Branch2][Ring1][=Branch1][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][=N][O][Ring2][Ring1][C] | n14cnc2c1c(=O)[nH]c(=O)n2C.Cc1nc5no1.C45 |
120 | NC(=O)N1c2ccccc2CC(=O)c2ccccc21 | [N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | N13c2ccccc2CC(=O)c2ccccc21.NC3=O |
121 | O=c1c2ccccc2nc(C(F)(F)F)n1-c1ccccc1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1c2ccccc2nc3n14.c14ccccc1.C3(F)(F)F |
122 | COc1ccc(C(N)=O)cc1C(=O)NCc1cccnc1 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c13ccc5cc16.c17cccnc1.C5(N)=O.C26=O.CO3.N24.C47 |
123 | Cc1cc(=O)c(N)nn1-c1cccc(C(F)(F)F)c1 | [C][C][=C][C][=Branch1][C][=O][C][Branch1][C][N][=N][N][Ring1][Branch2][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | Cc1cc(=O)c(N)nn13.c13cccc2c1.C2(F)(F)F |
124 | Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][N][C][C][C][Ring1][Ring1] | Cc1ccnc2c1NC(=O)c1cccnc1N23.C13CC1 |
125 | O=C(CN1CCCC1=O)Nc1ccc(Cl)cc1 | [O][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13ccc(Cl)cc1.N14CCCC1=O.O=C2C4.N23 |
126 | O=C(c1ccccc1)c1ccc2[nH]c(=O)sc2c1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][NH1][C][=Branch1][C][=O][S][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c14ccc2[nH]c(=O)sc2c1.c13ccccc1.O=C34 |
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