ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
46921 | Cc1ccc(COC(=O)c2nn(-c3ccccc3)nc2N)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][N][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7cc1.c16nn8nc1N.c18ccccc1.C46=O.C57.O45 |
46922 | Cc1cc(CNC(=O)Cc2ccccc2F)c2ccccc2n1 | [C][C][=C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | Cc1cc5c2ccccc2n1.c16ccccc1F.C3(=O)C6.C45.N34 |
46923 | Cc1cc(=O)[nH]c2c1c(=O)[nH]n2C1CCCCCC1 | [C][C][=C][C][=Branch1][C][=O][NH1][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][N][Ring1][=Branch1][C][C][C][C][C][C][C][Ring1][#Branch1] | Cc1cc(=O)[nH]c2c1c(=O)[nH]n23.C13CCCCCC1 |
46924 | CCOC(=O)C1(Sc2nc3ccccc3[nH]2)CC(C)(C)OC1=O | [C][C][O][C][=Branch1][C][=O][C][Branch1][#C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][P][=O] | C167CC(C)(C)OC1=O.c18nc2ccccc2[nH]1.C47=O.CC5.O45.S68 |
46925 | COc1ccc(-c2nnc(C)nc2-c2c[nH]c3ccccc23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c16c[nH]c2ccccc12.c15nnc(C)nc16.c14ccc5cc1.CO4 |
46926 | O=C(OCc1nc2ccccc2[nH]1)c1cc(F)c(F)c(F)c1F | [O][=C][Branch1][S][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][F] | c15cc(F)c(F)c(F)c1F.c16nc2ccccc2[nH]1.O=C35.O34.C46 |
46927 | Cc1nn(CC(O)COc2ccc3c(c2)CCC3)c(C)c1Cl | [C][C][=N][N][Branch2][Ring1][#Branch1][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][Cl] | c15ccc2c(c1)CCC2.Cc1nn6c(C)c1Cl.C6C(O)C4.O45 |
46928 | COc1cc2nc(N3CCN(C(C)=O)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=N][C][Branch1][C][N][=C][Ring1][S][C][=C][Ring2][Ring1][Ring2][O][C] | c15cc2nc7nc(N)c2cc16.N17CCN4CC1.C4(C)=O.CO5.O6C |
46929 | CN=c1sc(C(=O)Nc2ccc(C(=O)OC)cc2)cc(=O)n1C | [C][N][=C][S][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][=C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C] | CN=c1sc6cc(=O)n1C.c15ccc7cc1.C46=O.C37=O.N45.O3C |
46930 | O=C(NCc1ccccn1)c1cc2c(ccc3ccccc32)oc1=O | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][C][Ring1][=C][=O] | c16cc2c(ccc3ccccc32)oc1=O.c17ccccn1.O=C46.N45.C57 |
46931 | CCOC(=O)C1CCN(C(=O)c2cc3ccccc3oc2=O)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][Ring1] | c18cc2ccccc2oc1=O.C17CCN5CC1.C47=O.C58=O.CC6.O46 |
46932 | CCOC(=O)C1CCCN(C(=O)c2cc3ccccc3oc2=O)C1 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][Ring2][Ring1][Ring1] | c18cc2ccccc2oc1=O.C17CCCN5C1.C47=O.C58=O.CC6.O46 |
46933 | CCC(=O)c1ccc(OCC(O)Cn2nc(C)nc2C)cc1 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][Branch1][C][O][C][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][C] | c15ccc4cc1.n16nc(C)nc1C.C3C(O)C6.CCC5=O.O34 |
46936 | Clc1ccccc1Cn1nnc2c(N3CCOCC3)ncnc21 | [Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][N][=N][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][N][Ring1][#C] | n15nnc2c4ncnc21.Clc1ccccc16.N14CCOCC1.C56 |
46937 | O=S(=O)(NCCc1ccncc1)c1ccc(Cl)cc1 | [O][=S][=Branch1][C][=O][Branch1][N][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=S3(=O)c1ccc(Cl)cc1.c14ccncc1.C2C4.N23 |
46938 | CC(=O)c1ccc(N2CCN(C(=O)C(C)C)CC2)c(F)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][O][C][Branch1][C][F][=C][Ring2][Ring1][C] | c15ccc4c(F)c1.N14CCN3CC1.C3(=O)C(C)C.CC5=O |
46939 | CCOC(=O)c1nc(C)c(-c2c[nH]c3ccccc23)nc1NC(C)=O | [C][C][O][C][=Branch1][C][=O][C][=N][C][Branch1][C][C][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Ring1][S][N][C][Branch1][C][C][=O] | c18nc(C)c9nc17.c19c[nH]c2ccccc12.C48=O.C5(C)=O.CC6.O46.N57 |
46940 | C=CCN1c2ccccc2N(C(C)=O)C2C(C(=O)OCC)=C(C)OC21 | [C][=C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][C][O][C][Ring1][O][Ring2][Ring1][=Branch1] | N16c2ccccc2N4C2C(C3=O)=C(C)OC21.C=CC6.C4(C)=O.O35.C5C |
46942 | CC1CCN(c2c(F)cc3c(c2F)SC2=NCCN2C3=O)CC1 | [C][C][C][C][N][Branch2][Ring1][O][C][=C][Branch1][C][F][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][F][S][C][=N][C][C][N][Ring1][Branch1][C][Ring1][O][=O][C][C][Ring2][Ring1][=Branch1] | c14c(F)cc2c(c1F)SC1=NCCN1C2=O.CC1CCN4CC1 |
46943 | O=c1nc2ccccn2c2c(F)c(F)c(F)cc12 | [O][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][P][Ring1][=Branch2] | O=c1nc2ccccn2c2c(F)c(F)c(F)cc12 |
46944 | Cc1ccc2nc(=O)c3cc(F)c(F)c(F)c3n2c1 | [C][C][C][=C][C][=N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][N][Ring1][=C][C][=Ring2][Ring1][C] | Cc1ccc2nc(=O)c3cc(F)c(F)c(F)c3n2c1 |
46945 | CNC(=O)CN1C(=O)c2ccccc2S1(=O)=O | [C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O] | N14C(=O)c2ccccc2S1(=O)=O.C3(=O)C4.CN3 |
46946 | Nc1nn(-c2ccccc2)nc1C(=O)OCc1ccccc1 | [N][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1nn7nc15.c17ccccc1.c16ccccc1.C35=O.O34.C46 |
46947 | CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1F | [C][S][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][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15nc2c(c(=O)n(C)c(=O)n2C)n13.c14ccccc1F.CS5.C34 |
46948 | Cn1cnnc1SCc1nc(N)nc(N2CCCCC2)n1 | [C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=N][C][Branch1][C][N][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][=N] | c15nc4nc(N)n1.Cn1cnnc16.N14CCCCC1.S36.C35 |
46949 | CSc1ccc(-c2nnn(CC(=O)N3CCCC3)n2)cc1 | [C][S][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][=N][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][=Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c16ccc7cc1.c17nnn5n1.N14CCCC1.C5C4=O.CS6 |
46950 | COc1ccc(-c2nnn(CC(=O)N3CCCC3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][=N][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][=Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c15ccc7cc1.c17nnn6n1.N14CCCC1.C6C4=O.CO5 |
46951 | Cc1ccccc1COC(=O)c1nn(-c2ccccc2)nc1N | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][N] | Cc1ccccc16.c15nn7nc1N.c17ccccc1.C35=O.C46.O34 |
46952 | CN(C)c1nc(N)nc(COc2ccccc2F)n1 | [C][N][Branch1][C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][S] | c15nc6nc(N)n1.c14ccccc1F.CN5C.C36.O34 |
46953 | NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1 | [N][C][=Branch1][C][=O][C][N][N][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring1][#C] | c15cccc4c1.n13nnc5n1.NC(=O)C3.C4(F)(F)F |
46955 | CC(=O)Nc1ccc(NC(=O)CSc2nnc(C)n2N)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][C][=C][Ring2][Ring1][C] | c16ccc7cc1.c18nnc(C)n1N.C4(=O)C5.CC3=O.N36.N47.S58 |
46956 | Cc1ccc2nc(=O)c3cc(F)c(N4CCCC4)c(F)c3n2c1 | [C][C][C][=C][C][=N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][=N][N][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] | Cc1ccc2nc(=O)c3cc(F)c5c(F)c3n2c1.N15CCCC1 |
46957 | CCC(=O)N1c2ccc(Cl)cc2C2OCCC2C1c1ccco1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][O][C][C][C][Ring1][Branch1][C][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1] | N13c2ccc(Cl)cc2C2OCCC2C14.c14ccco1.CCC3=O |
46958 | O=C(CSc1nc2ccccc2[nH]1)NCc1ccc2c(c1)OCO2 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17nc2ccccc2[nH]1.c16ccc2c(c1)OCO2.O=C3C5.S57.N34.C46 |
46959 | Nc1nn(-c2ccccc2)nc1C(=O)OCc1ccccc1F | [N][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Nc1nn7nc15.c16ccccc1F.c17ccccc1.C35=O.O34.C46 |
46961 | N#Cc1ccc(COC(=O)c2nn(-c3ccccc3)nc2N)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][N][C][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc7cc1.c16nn8nc1N.c18ccccc1.C46=O.C57.O45 |
46962 | O=C(COc1ccccc1)N1CCN(c2nc3ccccc3o2)CC1 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C] | c17nc2ccccc2o1.N14CCN7CC1.c16ccccc1.O=C4C5.O56 |
46963 | O=C(CCc1ccccc1)N1CCN(c2nc3ccccc3o2)CC1 | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C] | c15nc2ccccc2o1.N14CCN5CC1.c16ccccc1.O=C4CC6 |
46965 | Cc1nnc(SCC(=O)Nc2cccc3cccnc23)n1N | [C][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][Ring2][Ring1][Ring2][N] | c16cccc2cccnc12.Cc1nnc7n1N.C5C4=O.S57.N46 |
46966 | Cc1nnc(SCC(=O)Nc2ccc(CC#N)cc2)n1N | [C][C][=N][N][=C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2][N][Ring2][Ring1][Ring1][N] | Cc1nnc7n1N.c15ccc6cc1.C4C3=O.C6C#N.S47.N35 |
46967 | Nn1cnn2c(SCC(=O)Nc3cccc4cccnc34)nnc12 | [N][N][C][=N][N][C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | c17cccc2cccnc12.Nn1cnn2c8nnc12.C6C5=O.S68.N57 |
46971 | CC(=O)NCCc1nc2ccccc2n1CCc1ccccc1 | [C][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nc2ccccc2n15.c17ccccc1.CC3=O.C4C6.C5C7.N34 |
46972 | NC(=O)C1(CCC(=O)NCc2ccccc2)CCC(=O)NC1 | [N][C][=Branch1][C][=O][C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][Ring2][Ring1][Ring1] | C156CCC(=O)NC1.c17ccccc1.C6CC3=O.NC5=O.N34.C47 |
46973 | CCC1(C)OC(=O)N(CCc2c[nH]c3ccccc23)C1(C)O | [C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][C][Branch1][C][C][O] | C15(C)OC(=O)N4C1(C)O.c16c[nH]c2ccccc12.C4C6.CC5 |
46975 | CSc1nnc2c(S(=O)(=O)N3CCOCC3)cccn12 | [C][S][C][=N][N][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][N][Ring2][Ring1][C][Ring1][#C] | c15nnc2c(S4(=O)=O)cccn12.N14CCOCC1.CS5 |
46976 | NC(=O)COC(=O)CC12CC3CC(CC(C3)C1)C2 | [N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C126CC3CC(CC(C3)C1)C2.NC(=O)C5.C4(=O)C6.O45 |
46977 | O=C(OCC(=O)N1CCOCC1)c1ccc(Br)cc1 | [O][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c15ccc(Br)cc1.N13CCOCC1.C4C3=O.O=C25.O24 |
46978 | CCc1nnc2sc(-c3ccccc3)cc(=O)n12 | [C][C][C][=N][N][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Ring1][S][Ring1][=N] | c14nnc2sc5cc(=O)n12.c15ccccc1.CC4 |
46979 | O=C(CSc1ccccn1)NCc1ccc2c(c1)OCO2 | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.c17ccccn1.O=C3C5.S57.N34.C46 |
46980 | COc1nc(N2CCCCC2)nc(-n2nnc(C#N)c2N)n1 | [C][O][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][=N][N][N][=N][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=N][Ring2][Ring1][Ring2] | c13nc4nc5n1.n15nnc(C#N)c1N.N14CCCCC1.CO3 |
46981 | COc1nc(N(C)C)nc(-n2cc(-c3ccccc3)nn2)n1 | [C][O][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch2][Ring1][C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][=N][Ring2][Ring1][Ring2] | c14nc5nc6n1.n16cc7nn1.c17ccccc1.N5(C)C.CO4 |
46983 | C=CCN(CC=C)S(=O)(=O)c1nc(C)c(Cl)c(C)c1C#N | [C][=C][C][N][Branch1][Ring2][C][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][=Branch2][C][#N] | S4(=O)(=O)c1nc(C)c(Cl)c(C)c1C#N.C=CC2.N234.C3C=C |
46985 | COCc1cc(C)nc(Nc2ccc(OC)cc2)c1C#N | [C][O][C][C][=C][C][Branch1][C][C][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Ring1][S][C][#N] | c17cc(C)nc5c1C#N.c16ccc4cc1.CO3.C37.N56.O4C |
46986 | O=c1c2cc(F)c(F)c(F)c2sc2nc3ccccc3n12 | [O][=C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring2][Ring1][=Branch2] | O=c1c2cc(F)c(F)c(F)c2sc2nc3ccccc3n12 |
46987 | Cn1c(C(=O)Nc2cccc(Cl)c2Cl)cc(=O)n(C)c1=O | [C][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O] | Cn1c5cc(=O)n(C)c1=O.c14cccc(Cl)c1Cl.C35=O.N34 |
46988 | Cn1c(C(=O)N2CCc3ccccc32)cc(=O)n(C)c1=O | [C][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O] | Cn1c5cc(=O)n(C)c1=O.N14CCc2ccccc21.C45=O |
46990 | Cc1c(F)cccc1NC(=O)c1cc(=O)n(C)c(=O)n1C | [C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | c14cc(=O)n(C)c(=O)n1C.Cc1c3cccc1F.C24=O.N23 |
46991 | Cn1c(C(=O)N2CCc3ccccc3C2)cc(=O)n(C)c1=O | [C][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c5cc(=O)n(C)c1=O.N14CCc2ccccc2C1.C45=O |
46992 | Cn1c(C(=O)NCCc2ccccc2)cc(=O)n(C)c1=O | [C][N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O] | Cn1c5cc(=O)n(C)c1=O.c16ccccc1.C35=O.C4C6.N34 |
46993 | Cc1ccc2n1CCN(C(=O)c1ccc(Cl)c(Cl)c1)C2C | [C][C][=C][C][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][S][C] | Cc1ccc2n1CCN3C2C.c14ccc(Cl)c(Cl)c1.C34=O |
46994 | COc1cc(C(=O)Nc2c(C)cc(C)nc2C)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c14cc8cc5c16.c17c(C)cc(C)nc1C.C38=O.CO4.N37.O5C.O6C |
46995 | Nc1nc(COn2nnc3ccccc32)nc(N2CCCCC2)n1 | [N][C][=N][C][Branch1][S][C][O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | O4n1nnc2ccccc21.Nc1nc5nc6n1.N15CCCCC1.C46 |
46999 | c1ccc(-c2nnc(-c3ccco3)n2-c2ccncc2)cc1 | [C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c16nnc5n14.c1ccc6cc1.c14ccncc1.c15ccco1 |
47000 | CCn1nnnc1SCSc1nnnn1CC | [C][C][N][N][=N][N][=C][Ring1][Branch1][S][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C] | n12nnnc14.c15nnnn13.S4CS5.CC2.C3C |
47003 | COC(=O)Nc1nn(-c2ccc(OC)cc2)c(=O)c(C#N)c1C | [C][O][C][=Branch1][C][=O][N][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Ring1][P][C] | c16nn7c(=O)c(C#N)c1C.c17ccc5cc1.C34=O.CO3.N46.O5C |
47004 | O=C1CCc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2N1 | [O][=C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P][N][Ring2][Ring1][Branch1] | O=C1CCc2ccc5cc2N1.S4(=O)(=O)c1ccc(F)cc1.N45 |
47006 | O=C1CCc2ccc(NC(=O)c3cccs3)cc2N1 | [O][=C][C][C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C][N][Ring2][Ring1][C] | O=C1CCc2ccc5cc2N1.c16cccs1.C46=O.N45 |
47007 | Cc1ccc2c(c1)C(O)(CC(=O)c1cccc(-n3cccc3)c1)C(=O)N2 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][O][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1] | Cc1ccc2c(c1)C(O)(CC4=O)C(=O)N2.c14cccc5c1.n15cccc1 |
47008 | Cc1cccc(NC(=O)c2n[nH]c3ccccc23)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][C] | c16n[nH]c2ccccc12.Cc1cccc5c1.C46=O.N45 |
47009 | O=C(Cc1ccccc1)c1ccccc1NC(=O)C1CC1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | c15ccccc13.c16ccccc1.O=C5C6.C24=O.C14CC1.N23 |
47010 | O=C(Nc1ccc2ncccc2c1)c1cc2ccccc2o1 | [O][=C][Branch1][S][N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c14ccc2ncccc2c1.c15cc2ccccc2o1.O=C35.N34 |
47012 | Cc1cccc2c1NC(=O)C21OCC(C)(c2ccccc2)CO1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][=Branch1][O][C][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring1][=N] | Cc1cccc2c1NC(=O)C21OCC3(C)CO1.c13ccccc1 |
47013 | CC1(C)Cc2cccc(OCC(=O)NCc3ccccc3)c2O1 | [C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][O][Ring2][Ring1][=Branch1] | CC1(C)Cc2cccc6c2O1.c18ccccc1.C5C4=O.O56.N47.C78 |
47014 | Cn1c(SC2CCOC2=O)nc2ccccc2c1=O | [C][N][C][Branch1][#Branch2][S][C][C][C][O][C][Ring1][Branch1][=O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O] | Cn1c3nc2ccccc2c1=O.C14CCOC1=O.S34 |
47016 | CCOc1ccc(Cc2noc3c2C(=O)CCC3)cc1OCC | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][=N][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][=C][Ring1][P][O][C][C] | c18noc2c1C(=O)CCC2.c16ccc9cc17.CC4.O46.C89.O57.C5C |
47017 | COc1ccccc1-n1nc(C)c(-c2ccccc2)c1N | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][N] | n14nc(C)c5c1N.c13ccccc14.c15ccccc1.CO3 |
47018 | CC(C)N1CC2=C(C1=O)C(c1ccc(O)cc1)NC(=O)N2C | [C][C][Branch1][C][C][N][C][C][=C][Branch1][Branch1][C][Ring1][Branch1][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Ring1][S][C] | N13CC2=C(C1=O)C4NC(=O)N2C.c14ccc(O)cc1.CC3C |
47019 | O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)Nc1ccccc1 | [O][=C][Branch2][Ring1][=C][C][N][N][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cccc6c1.n15nnc7n1.c14ccccc1.O=C3C5.C6(F)(F)F.N34 |
47020 | Cc1ccc2nc(N3CCOCC3)c3nncn3c2c1 | [C][C][=C][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=N][N][=C][N][Ring1][Branch1][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | Cc1ccc2nc4c3nncn3c2c1.N14CCOCC1 |
47021 | CCC(=O)c1ccc(OCC(O)Cn2nc(C)c(Cl)c2C)cc1 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][Branch1][C][O][C][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring1] | n16nc(C)c(Cl)c1C.c15ccc4cc1.C3C(O)C6.CCC5=O.O34 |
47022 | Nc1nn(-c2ccccc2)nc1C(=O)OCc1ccc(Cl)cc1 | [N][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Nc1nn7nc15.c16ccc(Cl)cc1.c17ccccc1.C35=O.O34.C46 |
47023 | Cc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1N | [C][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][N][Ring2][Ring1][C][N] | c15ccc(F)c(Cl)c1.Cc1nnc6n1N.C4C3=O.S46.N35 |
47024 | COC(=O)c1cc(-c2ccc(C)cc2)c2c(=O)n(C)c(=O)n(C)c2n1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=N][Ring2][Ring1][Branch1] | c14cc5c2c(=O)n(C)c(=O)n(C)c2n1.c15ccc(C)cc1.C34=O.CO3 |
47025 | COC(=O)c1cc(-c2ccc(F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=N][Ring2][Ring1][Branch1] | c14cc5c2c(=O)n(C)c(=O)n(C)c2n1.c15ccc(F)cc1.C34=O.CO3 |
47027 | CCC1(C)OC(=O)N(CC(=O)Nc2ccc(C)cc2)C1(C)O | [C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][Branch1][C][C][O] | C16(C)OC(=O)N5C1(C)O.c14ccc(C)cc1.C5C3=O.CC6.N34 |
47030 | COC(=O)c1nnn(-c2nc(OC)nc(N3CCCCC3)n2)c1C | [C][O][C][=Branch1][C][=O][C][N][=N][N][Branch2][Ring1][#Branch1][C][=N][C][Branch1][Ring1][O][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][=C][C][=Ring2][Ring1][Ring1][C] | c18nc5nc6n1.c17nnn8c1C.N16CCCCC1.C47=O.CO4.O5C |
47031 | COC(=O)c1ccc(C2NC(=O)c3[nH]nc(C)c32)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][C][C][C][=Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring1][S] | c15ccc(C2NC(=O)c3[nH]nc(C)c32)cc1.C45=O.CO4 |
47032 | Cn1c(=O)n(N)c(=O)c2c3c(sc21)CCCC3 | [C][N][C][=Branch1][C][=O][N][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch1][S][C][=Ring1][Branch1][Ring1][N][C][C][C][C][Ring1][Branch2] | Cn1c(=O)n(N)c(=O)c2c3c(sc21)CCCC3 |
47033 | COc1cccc(Nc2ccc(-n3ccnc3)nn2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=N][Ring1][O][=C][Ring2][Ring1][C] | c14cccc6c1.c15ccc7nn1.n17ccnc1.CO4.N56 |
47034 | O=c1[nH]c2ccc(Nc3nc4ccccc4n4cnnc34)cc2[nH]1 | [O][=C][NH1][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2][NH1][Ring2][Ring1][#Branch1] | c15nc2ccccc2n2cnnc12.O=c1[nH]c2ccc6cc2[nH]1.N56 |
47035 | O=C(c1scc2c1OCCO2)N1CCN(c2ccc(O)cc2)CC1 | [O][=C][Branch1][=C][C][S][C][=C][C][=Ring1][Branch1][O][C][C][O][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | c15scc2c1OCCO2.N13CCN4CC1.c14ccc(O)cc1.O=C35 |
47036 | O=C(C1CCCO1)N1CCN(c2nc3ccccc3o2)CC1 | [O][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C] | c15nc2ccccc2o1.N14CCN5CC1.C16CCCO1.O=C46 |
47037 | O=C(C1CCOC1)N1CCN(c2nc3ccccc3o2)CC1 | [O][=C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C] | c15nc2ccccc2o1.N14CCN5CC1.C16CCOC1.O=C46 |
47038 | COC(=O)C12CCC(CC1c1ccccc1)OC2=O | [C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][=N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=C][=O] | C124CCC(CC15)OC2=O.c15ccccc1.C34=O.CO3 |
47039 | CCOC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(C)cc1 | [C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | C14C(=O)OC(C)(C)C16.c15ccc(C)cc1.C6(C)C5=O.C24=O.CC3.O23 |
47040 | CC1(C)C(=O)C2(CCCCC2)C(=O)OC1c1ccccn1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=C][C][=C][C][=C][C][=N][Ring1][=Branch1] | CC1(C)C(=O)C2(CCCCC2)C(=O)OC13.c13ccccn1 |
47041 | O=c1nc(Nc2ccccc2F)sc2ncccc12 | [O][=C][N][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][C][=N][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] | O=c1nc3sc2ncccc12.c14ccccc1F.N34 |
47043 | C#CC(C)(CC)NC(=O)Cn1nnc(-c2ccc(OC)cc2)n1 | [C][#C][C][Branch1][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][Ring1][=N] | c17ccc4cc1.C#CC5(C)CC.n16nnc7n1.C3(=O)C6.N35.O4C |
47044 | C#CC(C)(CC)NC(=O)Cn1nnc(-c2ccccc2)n1 | [C][#C][C][Branch1][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | C#CC4(C)CC.n15nnc6n1.c16ccccc1.C3(=O)C5.N34 |
47046 | Nc1nc(CSc2ccccc2)nc(N2CCCCC2)n1 | [N][C][=N][C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | Nc1nc4nc5n1.c16ccccc1.N14CCCCC1.C35.S36 |
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