ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
1986 | CCS(=O)(=O)c1ccc(O)c(NC(=O)COc2ccccc2)c1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | CCS(=O)(=O)c1ccc(O)c6c1.c15ccccc1.C3(=O)C4.N36.O45 |
1989 | CN(C)c1c2c(c(C#N)c3nc4ccccc4n13)CCC2 | [C][N][Branch1][C][C][C][=C][C][=Branch2][Ring1][Branch1][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][Ring1][=Branch2][C][C][C][Ring1][P] | c15c2c(c(C#N)c3nc4ccccc4n13)CCC2.CN5C |
1990 | COc1ccc(-c2c(C)nn(-c3ccccc3)c2N)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc7cc15.c17c(C)nn6c1N.c16ccccc1.CO4.O5C |
1992 | COc1cc(OC)c2c3c(c(=O)oc2c1)CCCC3 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][=N][C][C][C][C][Ring1][O] | c14cc5c2c3c(c(=O)oc2c1)CCCC3.CO4.O5C |
1993 | O=C(Nn1cnnc1)NC1(C(F)(F)F)Oc2ccccc2O1 | [O][=C][Branch1][=Branch2][N][N][C][=N][N][=C][Ring1][Branch1][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N] | C145Oc2ccccc2O1.O=C3Nn1cnnc1.C5(F)(F)F.N34 |
1994 | O=C(NC1(C(Cl)(Cl)Cl)OCCO1)c1ccccc1 | [O][=C][Branch2][Ring1][Ring1][N][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][C][C][O][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | C135OCCO1.c14ccccc1.C5(Cl)(Cl)Cl.O=C24.N23 |
1995 | CC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1 | [C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N] | C145Oc2ccccc2O1.C5(Cl)(Cl)Cl.CC3=O.N34 |
1997 | Brc1cccc(-c2nnc3n2CCC3)c1 | [Br][C][=C][C][=C][C][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][=C][Ring1][=C] | c14nnc2n1CCC2.Brc1cccc4c1 |
1998 | Cc1ccc(C(=O)Cn2nnc(-c3ccccc3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Ring2] | Cc1ccc4cc1.n15nnc6n1.c16ccccc1.C4(=O)C5 |
2002 | Nn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O | [N][N][C][=N][C][S][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][C][Ring1][S][=O] | Nn1cnc2scc4c2c1=O.c14ccc(Cl)cc1 |
2005 | CCOC(=O)c1cnn(Cc2ccc(Cl)cc2)c1C | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][=N][C] | c15cnn6c1C.c17ccc(Cl)cc1.C35=O.CC4.O34.C67 |
2006 | COc1cccc(C(O)Cc2nc3ccccc3n2C)c1OC | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c16nc2ccccc2n1C.c14cccc7c15.C7(O)C6.CO4.O5C |
2007 | Cc1ccc(C)c(NC(=O)Cn2nc(C)c3ccccc3c2=O)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][#Branch1] | n16nc(C)c2ccccc2c1=O.Cc1ccc(C)c5c1.C4(=O)C6.N45 |
2008 | CCOC(=O)C(C)Oc1ccc2oc(=O)cc(C)c2c1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][N] | c16ccc2oc(=O)cc(C)c2c1.C3(=O)C5C.CC4.O34.O56 |
2009 | COC(=O)c1ccccc1NC(=O)c1ccoc1C | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C] | c15ccccc14.c16ccoc1C.C25=O.C36=O.CO2.N34 |
2011 | O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccccc16.c15ccc(F)cc1.N13CCCC1.O=C25.C36=O.N24 |
2012 | CC(C#N)Sc1nc2ccccc2c(=O)n1-c1ccccc1 | [C][C][Branch1][Ring1][C][#N][S][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] | c15nc2ccccc2c(=O)n14.c14ccccc1.CC3C#N.S35 |
2013 | COC(=O)N(C)c1ccccc1C(=O)N1CCOCC1 | [C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c15ccccc16.N14CCOCC1.C23=O.N35C.C46=O.CO2 |
2014 | CN(C)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][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] | c16nc2ccccc2c(=O)n15.c15ccccc1.C3(=O)C4.CN3C.S46 |
2015 | NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 | [N][C][=Branch1][C][=O][C][S][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] | c15nc2ccccc2c(=O)n14.c14ccccc1.NC(=O)C3.S35 |
2016 | CCC(=O)n1ccc(C(=O)Nc2ccccc2C(=O)OC)n1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=N][Ring2][Ring1][C] | CCC(=O)n1ccc6n1.c15ccccc17.C46=O.C37=O.N45.O3C |
2017 | Cc1ccc(NC(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | Cc1ccc6cc1.c17ccccc18.N15CCCCC1.C34=O.C58=O.N36.N47 |
2018 | O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccccc16.c15ccc(F)cc1.N13CCCCC1.O=C25.C36=O.N24 |
2019 | Cc1ccc(NC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc7cc1.c18ccc9cc1.N16CCOCC1.C45=O.C69=O.N47.N58 |
2020 | Cc1ccc(NC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc7cc1.c18ccc9cc1.N16CCCCC1.C45=O.C69=O.N47.N58 |
2021 | Cc1cc(C)n(-c2nc3ccccc3c(=O)n2-c2ccccc2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch2][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][N][=Ring2][Ring1][#Branch1] | c14nc2ccccc2c(=O)n15.Cc1cc(C)n4n1.c15ccccc1 |
2022 | O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCCCC2)cc1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C] | c17ccc8cc1.c16ccccc1.N15CCCCC1.O=C34.C58=O.N36.N47 |
2025 | Cc1ccc(C(=O)Nc2nccs2)cc1Br | [C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C][Br] | Cc1ccc5cc1Br.c14nccs1.C35=O.N34 |
2028 | O=C(Nc1ccc(Br)c(Cl)c1)c1ccco1 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][O][Ring1][Branch1] | c13ccc(Br)c(Cl)c1.c14ccco1.O=C24.N23 |
2032 | COc1ccc(C(O)c2cccs2)cc1OC | [C][O][C][=C][C][=C][Branch1][N][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=N][O][C] | c13ccc6cc14.c15cccs1.C56O.CO3.O4C |
2033 | Cc1ccc(NC(=O)CS(=O)(=O)c2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | C3(=O)CS(=O)(=O)c1ccccc1.Cc1ccc4cc1.N34 |
2034 | CC1(C)CC(C(=O)COc2ccc3ccc(=O)oc3c2)CCO1 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C][C][O][Ring2][Ring1][=Branch1] | c15ccc2ccc(=O)oc2c1.CC1(C)CC6CCO1.C6(=O)C4.O45 |
2035 | Cc1cc(=O)oc2cc(OCC(=O)C3CCOC(C)(C)C3)ccc12 | [C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][C][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][C] | Cc1cc(=O)oc2cc5ccc12.C16CCOC(C)(C)C1.C4C6=O.O45 |
2036 | COC(=O)COc1ccc2c(oc(=O)c3ccccc32)c1C | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][S][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring1][#C][C] | c16ccc2c(oc(=O)c3ccccc32)c1C.C4(=O)C5.CO4.O56 |
2037 | Cc1c(OCC(N)=O)ccc2c1oc(=O)c1ccccc12 | [C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][=C][C][=C][Ring1][O][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | Cc1c4ccc2c1oc(=O)c1ccccc12.C3C(N)=O.O34 |
2038 | O=C(CSc1nc2ccccc2o1)OCC(=O)c1ccccc1 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nc2ccccc2o1.c16ccccc1.O=C3C5.C4C6=O.S57.O34 |
2040 | COc1ccc(NC(=O)CSc2nnnn2-c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c14ccc6cc1.c18nnnn17.c17ccccc1.C3(=O)C5.CO4.N36.S58 |
2041 | CCN1C(=O)c2cccc3c(NC(=O)c4ccco4)ccc1c23 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][C][Ring1][=C] | CCN1C(=O)c2cccc3c6ccc1c23.c17ccco1.C57=O.N56 |
2043 | CCS(=O)(=O)c1ccc(O)c(NC(=O)Cn2cnnn2)c1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][S] | CCS(=O)(=O)c1ccc(O)c4c1.n15cnnn1.C3(=O)C5.N34 |
2047 | CCc1c(C)sc(NC(=O)c2cccnc2)c1C(N)=O | [C][C][C][=C][Branch1][C][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][#C][C][Branch1][C][N][=O] | c17c(C)sc4c16.c15cccnc1.C35=O.C6(N)=O.CC7.N34 |
2048 | CCN(CC)C(=O)c1sc(NC(=O)OC)c(C(N)=O)c1C | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Ring1][=N][C] | c18sc7c9c1C.N356.C38=O.C24=O.C9(N)=O.CC5.C6C.N47.O2C |
2050 | CCOC(=O)C1=C(C)NC(=O)NC1c1cc2c(cc1Cl)OCO2 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][O][Ring1][Branch2] | C3(=O)C1=C(C)NC(=O)NC15.c15cc2c(cc1Cl)OCO2.CC4.O34 |
2051 | COC(=O)c1c(NC(=O)C2C(C)(C)C2(C)C)sc(C)c1C | [C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C][S][C][Branch1][C][C][=C][Ring1][S][C] | c17c5sc(C)c1C.C16C(C)(C)C1(C)C.C37=O.C46=O.CO3.N45 |
2052 | O=C(Nc1ccc2c(c1)OCCO2)C1CC2CCC1C2 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | c14ccc2c(c1)OCCO2.C15CC2CCC1C2.O=C35.N34 |
2053 | CC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1)CCC2 | [C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][P][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C] | c15sc2c(c17)CCC2.c16ccccc1.CC3=O.C47=O.N35.N46 |
2055 | CC(=O)c1cc2c(cc1NC(=O)c1c(Cl)cnn1C)OCO2 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=N][N][Ring1][=Branch1][C][O][C][O][Ring1][P] | c16cc2c(cc14)OCO2.c15c(Cl)cnn1C.CC6=O.C35=O.N34 |
2057 | CC(C)NC(=O)c1cccc(Cn2cc(Cl)cn2)c1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][=C][Ring1][=N] | c15cccc7c1.n16cc(Cl)cn1.CC4C.C35=O.N34.C67 |
2059 | OCC(O)C(O)C(O)c1cnn(-c2ccccc2)n1 | [O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | OCC(O)C(O)C3O.c13cnn4n1.c14ccccc1 |
2060 | CC(=O)c1c(C)nc(N2CCOCC2)nc1N1CCOCC1 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1] | c15c4nc3nc1C.N13CCOCC1.N14CCOCC1.CC5=O |
2062 | COc1ccc2c3c(n(C(C)=O)c2c1)C(C)=NCC3 | [C][O][C][=C][C][=C][C][=C][Branch1][#C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][Branch2][=C][Ring1][N][C][Branch1][C][C][=N][C][C][Ring1][=N] | c14ccc2c3c(n(C(C)=O)c2c1)C(C)=NCC3.CO4 |
2063 | Cc1cc2c(cc1C)Nc1nc3nonc3nc1N2 | [C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][Ring1][S] | Cc1cc2c(cc1C)Nc1nc3nonc3nc1N2 |
2064 | CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c15ccc(S4(=O)=O)cc1.N14CCC6CC1.CC3=O.C6(N)=O.N35 |
2065 | COC(=O)C1CCCN1C(=O)CSc1ccccc1O | [C][O][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | c16ccccc1O.C15CCCN13.C3(=O)C4.C25=O.CO2.S46 |
2068 | O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1cccnc1 | [O][=C][Branch1][P][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][C][=C][C][=C][N][=C][Ring1][=Branch1] | c13cc(Cl)c(Cl)cc1Cl.c14cccnc1.O=C24.N23 |
2070 | COc1ccc(NS(=O)(=O)Cc2ccccc2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c13ccc6c4c1.c17ccccc1.S5(=O)(=O)C7.CO3.N56.O4C |
2071 | CC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2)c1C | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C] | c16c(C)[nH]c5c1C.c17ccccc1.CC6=O.C35=O.O34.C47 |
2072 | Cn1c(=O)c2c(ncn2Cc2c(Cl)cccc2Cl)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][=C][N][Ring1][Branch1][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c(=O)c2c(ncn23)n(C)c1=O.c14c(Cl)cccc1Cl.C34 |
2073 | Cn1c(=O)c2c(ncn2Cc2ccc(Cl)cc2Cl)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c(=O)c2c(ncn23)n(C)c1=O.c14ccc(Cl)cc1Cl.C34 |
2075 | COC(=O)COc1ccc2c(=O)c(-c3cnc(C)s3)coc2c1 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][O][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][=C][O][C][Ring1][=N][=C][Ring1][P] | c16ccc2c(=O)c7coc2c1.c17cnc(C)s1.C4(=O)C5.CO4.O56 |
2077 | COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CC1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | c18cc4c5cc16.C28=O.C37=O.C17CC1.CO2.O4C.O5C.N36 |
2078 | COc1ccc2[nH]cc(CCNS(=O)(=O)c3ccc(C)cc3)c2c1 | [C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][=Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c14ccc2[nH]cc7c2c1.S6(=O)(=O)c1ccc(C)cc1.C7C5.CO4.N56 |
2080 | NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | NS(=O)(=O)c1ccc6cc1.c15ccccc1.C3(=O)C4.N36.O45 |
2081 | O=C(NCc1ccco1)c1ccccc1C(=O)c1ccccc1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc15.c16ccccc1.c17ccco1.O=C24.C56=O.N23.C37 |
2083 | COC(=O)c1ccccc1NC(=O)c1cccs1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c16ccccc14.c15cccs1.C26=O.C35=O.CO2.N34 |
2086 | COc1ccc2c(c1OC)C(=O)N(c1cccc(NC(C)=O)c1)C2 | [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1] | c14ccc2c(c15)C(=O)N7C2.c17cccc6c1.C3(C)=O.CO4.O5C.N36 |
2089 | Cc1nc2ccccn2c1C(=O)NC1CCCCC1 | [C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | Cc1nc2ccccn2c15.C14CCCCC1.C35=O.N34 |
2090 | Cc1ccc(-c2nnc(-c3cccnc3)o2)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1ccc4c(C)c1.c14nnc5o1.c15cccnc1 |
2091 | CSc1nc(N)nc2sc(C(=O)c3ccc(C)cc3)c(N)c12 | [C][S][C][=N][C][Branch1][C][N][=N][C][S][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Branch1][C][N][C][Ring2][Ring1][Ring2][=Ring1][#C] | c16nc(N)nc2sc4c(N)c12.c15ccc(C)cc1.C45=O.CS6 |
2092 | COC(=O)C(C)Sc1nc2ccccc2c(=O)n1-c1ccccc1 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][S][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] | c16nc2ccccc2c(=O)n15.c15ccccc1.C3(=O)C4C.CO3.S46 |
2093 | CCCC1COC(Cn2cncn2)(c2ccc(C)cc2)O1 | [C][C][C][C][C][O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][Ring2][Ring1][C] | C14COC56O1.c16ccc(C)cc1.n13cncn1.CCC4.C35 |
2097 | COC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][S] | c16cccc5c1.c17ccc(F)cc1.C36=O.C47=O.CO3.N45 |
2098 | O=C1OC(c2ccccc2)=NC1=C1OC(=O)c2ccccc21 | [O][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][O][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | O=C1OC(c2ccccc2)=NC1=3.C1=3OC(=O)c2ccccc21 |
2099 | O=S(=O)(Nc1cccc(O)c1)c1ccc(Cl)cc1 | [O][=S][=Branch1][C][=O][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=S2(=O)c1ccc(Cl)cc1.c13cccc(O)c1.N23 |
2100 | CCOc1ccc(NC(=O)COc2ccc(OC)cc2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c16ccc9cc1.c17ccc8cc1.C3(=O)C5.CC4.O46.N39.O57.O8C |
2102 | COC(=O)c1ccccc1NC(=O)c1cc(OC)c(OC)c(OC)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N] | c19cc4c5c6c1.c18ccccc17.C28=O.C39=O.CO2.N37.O4C.O5C.O6C |
2107 | Cc1ccc(C(C)C)c(OCC(=O)NCc2ccco2)c1 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | Cc1ccc8c5c1.c17ccco1.C4C3=O.C8(C)C.O45.N36.C67 |
2108 | N#Cc1ccc(-c2cccnc2)nc1SCC(=O)c1ccccc1 | [N][#C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][N][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N#Cc1ccc6nc15.c16cccnc1.c14ccccc1.C3C4=O.S35 |
2109 | O=c1[nH]c(=O)n(Cc2c(Cl)cccc2Cl)cc1F | [O][=C][NH1][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][S][F] | O=c1[nH]c(=O)n3cc1F.c14c(Cl)cccc1Cl.C34 |
2114 | CC(=O)Nc1ccc(C)c(C(O)(C(F)(F)F)C(F)(F)F)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][P] | C4(O)(C(F)(F)F)C(F)(F)F.c13ccc(C)c4c1.CC2=O.N23 |
2117 | CCOC(=O)Cn1c(=O)c2ccccc2n(CC)c1=O | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring1][C][C][C][Ring1][=N][=O] | n15c(=O)c2ccccc2n6c1=O.C3(=O)C5.CC4.O34.C6C |
2118 | C=CCn1c(=O)n(CC(=O)OCC)c(=O)c2ccccc21 | [C][=C][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | n15c(=O)n6c(=O)c2ccccc21.C6C3=O.C=CC5.O34.C4C |
2119 | CCOC(=O)Cn1c(=O)c2ccccc2n(Cc2ccccc2)c1=O | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O] | n15c(=O)c2ccccc2n6c1=O.c17ccccc1.C3(=O)C5.CC4.O34.C67 |
2120 | COC(=O)c1cn(-c2ccccc2)nc1C(=O)OC | [C][O][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Branch1][C][=O][O][C] | c16cn7nc15.c17ccccc1.C36=O.C45=O.CO3.O4C |
2121 | CC(Sc1ccc(Cl)cc1)C(=O)N1CCCC1 | [C][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c14ccc(Cl)cc1.CC3C2=O.N12CCCC1.S34 |
2123 | O=C(NCC1CCCO1)c1ccccc1CCc1ccccc1 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc16.c17ccccc1.C15CCCO1.O=C24.C6C7.N23.C35 |
2124 | COC(=O)c1cccc(NC(=O)c2c(OC)cccc2OC)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][Ring1] | c19c5cccc16.c18cccc7c1.C38=O.C49=O.CO3.N47.O5C.O6C |
2125 | COC(=O)c1cc(Cl)c(NC(=O)c2ccco2)cc1OC | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][#C][O][C] | c18cc(Cl)c6cc15.c17ccco1.C38=O.C47=O.CO3.N46.O5C |
2126 | CCC(=O)Nc1ccc(NC(=O)c2cccc(C)c2)cc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc6cc1.c17cccc(C)c1.CCC3=O.C47=O.N35.N46 |
2127 | CC(=O)Nc1ccc(C(F)(F)F)cc1OC(C)C | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][O][C][Branch1][C][C][C] | c15ccc6cc14.C6(F)(F)F.CC2=O.C3(C)C.N25.O34 |
2128 | O=C(NCc1ccco1)C1CC(=O)N(c2ccccc2)C1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | C15CC(=O)N7C1.c17ccccc1.c16ccco1.O=C35.N34.C46 |
2129 | COc1c(Cl)ccc(Cl)c1C(=O)NCc1ccco1 | [C][O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c13c(Cl)ccc(Cl)c15.c16ccco1.C25=O.CO3.N24.C46 |
2130 | O=C(COc1ccc(-c2ccccc2)cc1)NCC1CCCO1 | [O][=C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][C][C][C][C][O][Ring1][Branch1] | c15ccc8cc1.c18ccccc1.C17CCCO1.O=C3C4.O45.N36.C67 |
2131 | O=C(NCc1ccco1)C1COc2ccccc2O1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.c16ccco1.O=C35.N34.C46 |
2133 | Cc1ccc(S(=O)(=O)N(C)CC(=O)NCC2CCCO2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S6(=O)=O)cc1.C17CCCO1.C4C3=O.N46C.N35.C57 |
2134 | CS(=O)(=O)N(CC(=O)Nc1ccccc1F)c1ccccc1F | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccccc1F.c15ccccc1F.CS4(=O)=O.C3C2=O.N345.N26 |
2135 | NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | S4(=O)(=O)c1ccc2c(c1)OCCO2.c16ccc5cc1.NC6=O.N45 |
2136 | COc1ccc(CSc2nnnn2C)cc1F | [C][O][C][=C][C][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][Ring1][=C][F] | c13ccc5cc1F.c16nnnn1C.CO3.C45.S46 |
2137 | CSc1ccn(Cc2c(Cl)cccc2Cl)c(=O)n1 | [C][S][C][C][=C][N][Branch1][=C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][=Ring1][S] | c15ccn3c(=O)n1.c14c(Cl)cccc1Cl.CS5.C34 |
2138 | CCOC(=O)Cn1c(=O)c2ccccc2n(C)c1=O | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][N][=O] | n15c(=O)c2ccccc2n(C)c1=O.C3(=O)C5.CC4.O34 |
2139 | Cc1[nH]nc(O)c1C(c1ccncc1)C(C#N)C#N | [C][C][NH1][N][=C][Branch1][C][O][C][=Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][C][#N] | Cc1[nH]nc(O)c12.C23C(C#N)C#N.c13ccncc1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.