ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
47879 | Cc1cc(NC(=O)CNC(=O)COc2ccccc2)no1 | [C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][Ring2] | Cc1cc8no1.c16ccccc1.C3(=O)C7.C4(=O)C5.N38.N47.O56 |
47881 | Cc1ccccc1CNc1nnc2n1CCCCC2 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1] | c14nnc2n1CCCCC2.Cc1ccccc15.C35.N34 |
47882 | Clc1ccc(CNc2nnc3n2CCCCC3)cc1 | [Cl][C][=C][C][=C][Branch1][P][C][N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c15nnc2n1CCCCC2.Clc1ccc6cc1.C46.N45 |
47883 | Cc1ccc(CNc2nnc3n2CCCCC3)c(C)c1 | [C][C][=C][C][=C][Branch1][P][C][N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | c15nnc2n1CCCCC2.Cc1ccc6c(C)c1.C46.N45 |
47884 | COc1ccc(CNc2nnc3n2CCCCC3)cc1 | [C][O][C][=C][C][=C][Branch1][P][C][N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c16nnc2n1CCCCC2.c14ccc7cc1.CO4.C57.N56 |
47886 | CCc1cccc(CC)c1NC(=O)c1cnccn1 | [C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1] | c15cccc6c13.c14cnccn1.C24=O.CC5.C6C.N23 |
47887 | COC(=O)NC(C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1 | [C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C4(C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1.C23=O.CO2.N34 |
47888 | CC1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 | [C][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][C][C][Ring2][Ring1][=Branch1] | c16ccc(S5(=O)=O)cc1.CC1CCN4CC1.N15CCCC1.C46=O |
47889 | Cc1cc(SC(NC(=O)C(C)C)C(Cl)(Cl)Cl)ncn1 | [C][C][=C][C][Branch2][Ring1][#Branch1][S][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][Cl][Branch1][C][Cl][Cl][=N][C][=N][Ring2][Ring1][C] | Cc1cc5ncn1.C34C(Cl)(Cl)Cl.C2(=O)C(C)C.S45.N23 |
47890 | COc1cccc(OCC(=O)Nc2ccc(F)cc2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | c15cccc6c1.c17ccc(F)cc1.C4C3=O.CO5.O46.N37 |
47891 | CC(=O)c1ccc(OCC(=O)Nc2ccccc2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c17ccc5cc1.c16ccccc1.C4C3=O.CC7=O.O45.N36 |
47892 | COC(=O)c1cccc(OC(=O)c2ccccn2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][#C] | c17cccc5c1.c16ccccn1.C37=O.C46=O.CO3.O45 |
47894 | COC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 | [C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][=C] | C156Oc2ccc(Cl)cc2O1.C6(F)(F)F.C34=O.CO3.N45 |
47895 | CC(C)(C)NC(=O)NC1(C(F)(F)F)Oc2ccccc2O1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N] | C167Oc2ccccc2O1.CC5(C)C.C7(F)(F)F.C34=O.N35.N46 |
47896 | COC(=O)NC1(C(F)(F)F)Oc2ccccc2O1 | [C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N] | C156Oc2ccccc2O1.C6(F)(F)F.C34=O.CO3.N45 |
47898 | COc1ccc(OC(C)C(=O)n2nc(C)cc2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][C] | C3(C)C(=O)n1nc(C)cc1C.c14ccc5cc1.CO4.O35 |
47899 | OC(COc1ccc(Br)cc1)Cn1cnc2ccccc21 | [O][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n15cnc2ccccc21.c14ccc(Br)cc1.OC(C3)C5.O34 |
47900 | CCOC(=O)c1nc[nH]c1C(=O)N1CCCCC1 | [C][C][O][C][=Branch1][C][=O][C][N][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c15nc[nH]c16.N13CCCCC1.C25=O.C36=O.CC4.O24 |
47901 | Cc1cc(C)c(C#N)c(SCC(=O)Nc2cccc(F)c2)n1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | Cc1cc(C)c(C#N)c6n1.c15cccc(F)c1.C4C3=O.S46.N35 |
47902 | Cc1ccc(C#N)c(SCC(=O)Nc2ccc(F)cc2)n1 | [C][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | Cc1ccc(C#N)c6n1.c15ccc(F)cc1.C4C3=O.S46.N35 |
47903 | COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccc(OC)cc1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][O][C][C][=C][Branch1][C][C][O][C][=Branch1][C][=O][C][=Ring1][Branch2][C][Ring1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | C3(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccc4cc1.CO3.O4C |
47904 | Cc1nn(CO)c(C)c1Sc1ccc(Br)cc1 | [C][C][=N][N][Branch1][Ring1][C][O][C][Branch1][C][C][=C][Ring1][Branch2][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | Cc1nn2c(C)c13.c14ccc(Br)cc1.C2O.S34 |
47906 | Cc1ccc2c(N)c(C(=O)Nc3ccc(Cl)cc3)sc2n1 | [C][C][=C][C][=C][C][Branch1][C][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][Ring1][S][=N][Ring2][Ring1][Ring2] | Cc1ccc2c(N)c6sc2n1.c15ccc(Cl)cc1.C46=O.N45 |
47907 | COC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)cc1 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c17ccc(S6(=O)=O)cc1.c18ccc2c(c1)CCC2.C45=O.CO4.N57.N68 |
47909 | COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c14ccc(S5(=O)=O)cc1.c16ccc2c(c1)CCC2.CO4.N56 |
47910 | COC(=O)Nc1ccc(S(=O)(=O)NCc2ccccn2)cc1 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P] | c17ccc(S6(=O)=O)cc1.c18ccccn1.C34=O.CO3.N47.N56.C58 |
47912 | O=C(COc1ccccc1)Nc1ccc(OC(F)F)cc1 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c16ccc5cc1.c14ccccc1.O=C2C3.O5C(F)F.O34.N26 |
47913 | CCOC(=O)c1csc(NC(=O)COc2ccc(C)cc2)n1 | [C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring1][P] | c17ccc(C)cc1.c19csc8n1.C4(=O)C6.C39=O.CC5.O35.N48.O67 |
47915 | O=C(COc1cccc(Br)c1)NCC1CCCO1 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][C][C][C][C][O][Ring1][Branch1] | c14cccc(Br)c1.C16CCCO1.O=C2C3.O34.N25.C56 |
47916 | CC(C)CNC(=O)COc1cccc2ccccc12 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c15cccc2ccccc12.CC(C)C6.C3(=O)C4.N36.O45 |
47917 | CC(C)CNC(=O)COc1ccc2ccccc2c1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2ccccc2c1.CC(C)C6.C3(=O)C4.N36.O45 |
47918 | O=C(CC(c1cccs1)C1CCCCC1=O)c1ccco1 | [O][=C][Branch2][Ring1][Branch1][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][=O][C][=C][C][=C][O][Ring1][Branch1] | C14CCCCC1=O.O=C2CC34.c13cccs1.c12ccco1 |
47921 | CC1(C)CC(=O)c2cc3c(N)c(C#N)sc3nc2C1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][S][C][=Ring1][Branch2][N][=C][Ring1][N][C][Ring2][Ring1][C] | CC1(C)CC(=O)c2cc3c(N)c(C#N)sc3nc2C1 |
47922 | Cc1ccnc(SCc2cc(=O)[nH]c(=O)[nH]2)c1C#N | [C][C][=C][C][=N][C][Branch1][P][S][C][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][NH1][Ring1][Branch2][=C][Ring1][S][C][#N] | Cc1ccnc5c1C#N.c14cc(=O)[nH]c(=O)[nH]1.S35.C34 |
47923 | Cc1ccc(C#N)c(SCc2cc(=O)[nH]c(=O)[nH]2)n1 | [C][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][P][S][C][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][NH1][Ring1][Branch2][=N][Ring2][Ring1][C] | Cc1ccc(C#N)c5n1.c14cc(=O)[nH]c(=O)[nH]1.S35.C34 |
47925 | CC(=O)C1C(c2cccs2)NC(=O)NC1(O)C(F)(F)F | [C][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Ring1][N][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F] | C13C5NC(=O)NC14O.c15cccs1.C4(F)(F)F.CC3=O |
47926 | O=C(NCCc1ccccc1)C1CC1c1ccccc1 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc1.c16ccccc1.C14CC16.O=C24.C3C5.N23 |
47929 | Cc1ccc2c(N)c(C(=O)Nc3ccc(F)cc3)sc2n1 | [C][C][=C][C][=C][C][Branch1][C][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][C][Ring1][S][=N][Ring2][Ring1][Ring2] | Cc1ccc2c(N)c6sc2n1.c15ccc(F)cc1.C46=O.N45 |
47930 | CCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1 | [C][C][C][N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][P] | C13Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1.CC3 |
47931 | OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O | [O][C][C][Branch1][C][O][C][O][C][O][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][C][Ring1][=Branch2][C][Ring1][N][O] | C13OC2OC4OC2C1O.OCC3O.C4(Cl)(Cl)Cl |
47932 | CNS(=O)(=O)c1cc(S(=O)(=O)NC)c(Cl)cc1N | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Ring1][N][N] | S2(=O)(=O)c1cc(S3(=O)=O)c(Cl)cc1N.CN2.N3C |
47933 | NS(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O] | NS(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 |
47934 | Cc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O | [C][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][S][Branch1][C][N][=Branch1][C][=O][=O] | Cc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O |
47935 | O=c1[nH]c(=O)n(C2OCC(O)C(O)C2O)cc1F | [O][=C][NH1][C][=Branch1][C][=O][N][Branch1][S][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][=C][Ring1][S][F] | O=c1[nH]c(=O)n3cc1F.C13OCC(O)C(O)C1O |
47937 | Cc1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)on1 | [C][C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][O][N][=Ring2][Ring1][Branch1] | c18ccc5cc1.Cc1cc7on1.c16ccccc1.C48=O.N47.O56 |
47938 | OC(Cc1cnc2ccccc2n1)c1ccccc1 | [O][C][Branch1][S][C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13cnc2ccccc2n1.c14ccccc1.OC4C3 |
47939 | CC(C)(C)c1ccc(C(O)Cc2ccncn2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][=C][C][Branch1][C][O][C][C][=C][C][=N][C][=N][Ring1][=Branch1][C][=C][Ring1][#C] | c14ccc5cc1.c13ccncn1.CC4(C)C.C5(O)C3 |
47940 | OC(Cc1cnccn1)c1ccc(C(F)(F)F)cc1 | [O][C][Branch1][#Branch2][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c13ccc4cc1.c12cnccn1.OC3C2.C4(F)(F)F |
47941 | COc1ccc(C(O)Cc2cnc3ccccc3n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c15cnc2ccccc2n1.c14ccc6cc1.C6(O)C5.CO4 |
47942 | COc1ccc(C(O)Cc2ccc3ccccc3n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c15ccc2ccccc2n1.c14ccc6cc1.C6(O)C5.CO4 |
47943 | CCC(=O)N1c2ccc(S(C)(=O)=O)cc2NC(=O)C1C | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Ring1][#C][C] | N13c2ccc(S(C)(=O)=O)cc2NC(=O)C1C.CCC3=O |
47944 | CC(=O)N1c2ccc(S(C)(=O)=O)cc2NC(=O)C1C | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Ring1][#C][C] | N13c2ccc(S(C)(=O)=O)cc2NC(=O)C1C.CC3=O |
47945 | CCC(C)C1C(=O)Nc2cc(S(C)(=O)=O)ccc2N1C(C)=O | [C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][N][Ring1][#C][C][Branch1][C][C][=O] | C14C(=O)Nc2cc(S(C)(=O)=O)ccc2N13.CCC4C.C3(C)=O |
47946 | CCC(=O)N1c2ccc(S(C)(=O)=O)cc2NC(=O)C1CC(C)C | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Ring1][#C][C][C][Branch1][C][C][C] | N13c2ccc(S(C)(=O)=O)cc2NC(=O)C14.CCC3=O.C4C(C)C |
47947 | CC(=O)N1c2ccc(S(C)(=O)=O)cc2NC(=O)C1CC(C)C | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Ring1][#C][C][C][Branch1][C][C][C] | N13c2ccc(S(C)(=O)=O)cc2NC(=O)C14.C4C(C)C.CC3=O |
47948 | CC(C)=CCc1c(N2CC(C)OC(C)C2)[nH]c(=O)n(C)c1=O | [C][C][Branch1][C][C][=C][C][C][=C][Branch1][#C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][NH1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][S][=O] | c15c3[nH]c(=O)n(C)c1=O.N13CC(C)OC(C)C1.CC=4C.C=4C5 |
47949 | CN(Cc1ccccc1)c1[nH]c(=O)n(C)c(=O)c1Cc1ccccc1 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13[nH]c(=O)n(C)c(=O)c15.c14ccccc1.c16ccccc1.CN23.C24.C56 |
47950 | Cn1c(=O)[nH]c(N2CCc3ccccc3C2)c(Cc2ccccc2)c1=O | [C][N][C][=Branch1][C][=O][NH1][C][Branch1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O] | Cn1c(=O)[nH]c4c5c1=O.N14CCc2ccccc2C1.c16ccccc1.C56 |
47951 | Cc1ccc(-c2cnc(NCc3cnc(C)cn3)nc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][N][=C][Branch1][=C][N][C][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc7cc1.c17cnc5nc1.c16cnc(C)cn1.N45.C46 |
47952 | COc1ccc(-c2cnc(NCc3cnc(C)cn3)nc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][N][=C][Branch1][=C][N][C][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c14ccc8cc1.c18cnc6nc1.c17cnc(C)cn1.CO4.N56.C57 |
47953 | Cc1cnc(CNc2ncc(-c3ccc(Cl)cc3)cn2)cn1 | [C][C][=C][N][=C][Branch2][Ring1][Branch2][C][N][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][Ring1][=N][C][=N][Ring2][Ring1][Branch1] | Cc1cnc6cn1.c15ncc7cn1.c17ccc(Cl)cc1.C46.N45 |
47954 | Cc1cnc(CNc2ncc(-c3cccs3)cn2)cn1 | [C][C][=C][N][=C][Branch2][Ring1][Ring2][C][N][C][=N][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=N][Ring1][O][C][=N][Ring2][Ring1][Ring1] | Cc1cnc6cn1.c15ncc7cn1.c17cccs1.C46.N45 |
47955 | c1csc(-c2cnc(N3CCC4(CC3)OCCO4)nc2)c1 | [C][=C][S][C][Branch2][Ring1][O][C][=C][N][=C][Branch1][P][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][=C][Ring1][S][=C][Ring2][Ring1][Branch1] | N15CCC2(CC1)OCCO2.c16cnc5nc1.c1csc6c1 |
47957 | Clc1ccc(-c2cnc(NCc3ccncc3)nc2)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][N][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | Clc1ccc7cc1.c17cnc5nc1.c16ccncc1.N45.C46 |
47958 | c1csc(-c2cnc(NCc3ccncc3)nc2)c1 | [C][=C][S][C][Branch2][Ring1][Branch1][C][=C][N][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][=C][=C][Ring2][Ring1][Ring1] | c17cnc5nc1.c16ccncc1.c1csc7c1.N45.C46 |
47959 | Cc1ccc(-c2cnc(N3CCOCC3)nc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][Ring2][Ring1][C] | Cc1ccc5cc1.c15cnc4nc1.N14CCOCC1 |
47960 | COc1ccc(-c2cnc(N3CCOCC3)nc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][Ring2][Ring1][C] | c14ccc6cc1.c16cnc5nc1.N15CCOCC1.CO4 |
47961 | Clc1ccc(-c2cnc(N3CCOCC3)nc2)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][Ring2][Ring1][C] | Clc1ccc5cc1.c15cnc4nc1.N14CCOCC1 |
47962 | Cc1ccc(-c2cnc(N3CCC(O)CC3)nc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][N][=C][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][N][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5cc1.c15cnc4nc1.N14CCC(O)CC1 |
47963 | COc1ccc(-c2cnc(N3CCC(O)CC3)nc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][N][=C][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][N][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c14ccc6cc1.c16cnc5nc1.N15CCC(O)CC1.CO4 |
47964 | OC1CCN(c2ncc(-c3ccc(OC(F)(F)F)cc3)cn2)CC1 | [O][C][C][C][N][Branch2][Ring1][#C][C][=N][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=N][Ring1][P][C][C][Ring2][Ring1][#Branch1] | OC1CCN5CC1.c15ncc6cn1.c16ccc4cc1.O4C(F)(F)F |
47965 | OC1CCN(c2ncc(-c3ccc(Cl)cc3)cn2)CC1 | [O][C][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][Ring1][=N][C][C][Ring2][Ring1][Ring1] | OC1CCN4CC1.c14ncc5cn1.c15ccc(Cl)cc1 |
47966 | OC1CCN(c2ncc(-c3cccs3)cn2)CC1 | [O][C][C][C][N][Branch2][Ring1][C][C][=N][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=N][Ring1][O][C][C][Ring1][P] | OC1CCN4CC1.c14ncc5cn1.c15cccs1 |
47967 | OC1CCN(c2ncc(-c3cc4ccccc4s3)cn2)CC1 | [O][C][C][C][N][Branch2][Ring1][Branch2][C][=N][C][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=N][Ring1][#C][C][C][Ring2][Ring1][Branch1] | c16cc2ccccc2s1.OC1CCN5CC1.c15ncc6cn1 |
47968 | COc1ccc(-c2cnc(NCc3ccco3)nc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c14ccc8cc1.c18cnc6nc1.c17ccco1.CO4.N56.C57 |
47970 | CCOC(=O)N1CCN(c2ncc(-c3cccs3)cn2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=N][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=N][Ring1][O][C][C][Ring1][P] | N15CCN7CC1.c17ncc8cn1.c18cccs1.C45=O.CC6.O46 |
47971 | CN(Cc1ccccc1)c1cc(=O)n(C)c(=O)n1Cc1ccccc1 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13cc(=O)n(C)c(=O)n14.c15ccccc1.c16ccccc1.CN23.C25.C46 |
47972 | Cn1c(=O)cc(N2CCCC2)n(Cc2ccccc2)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O] | Cn1c(=O)cc3n4c1=O.c15ccccc1.N13CCCC1.C45 |
47973 | Cn1c(=O)cc(NCc2ccncc2)n(Cc2ccccc2)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O] | Cn1c(=O)cc4n5c1=O.c16ccncc1.c17ccccc1.N34.C36.C57 |
47974 | Cn1c(=O)cc(NCc2ccccc2)n(Cc2ccccc2)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O] | Cn1c(=O)cc4n5c1=O.c16ccccc1.c17ccccc1.N34.C36.C57 |
47975 | Cn1c(=O)cc(NCc2ccco2)n(Cc2ccccc2)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O] | Cn1c(=O)cc4n5c1=O.c17ccccc1.c16ccco1.N34.C36.C57 |
47976 | Cn1c(=O)cc(NCc2cccnc2)n(Cc2ccccc2)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O] | Cn1c(=O)cc4n5c1=O.c16cccnc1.c17ccccc1.N34.C36.C57 |
47977 | Cn1c(=O)cc(N2CCc3ccccc3C2)n(Cc2ccccc2)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O] | Cn1c(=O)cc4n5c1=O.N14CCc2ccccc2C1.c16ccccc1.C56 |
47978 | Cn1c(=O)cc(NCCc2ccccc2)n(Cc2ccccc2)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O] | Cn1c(=O)cc4n5c1=O.c16ccccc1.c17ccccc1.C3C6.N34.C57 |
47979 | Cn1c(=O)cc(NC2CC2)n(Cc2ccccc2)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O] | Cn1c(=O)cc3n5c1=O.c16ccccc1.C14CC1.N34.C56 |
47980 | C=CCn1c(N(C)Cc2ccccc2)cc(=O)n(C)c1=O | [C][=C][C][N][C][Branch1][=C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][P][=O] | n15c4cc(=O)n(C)c1=O.c16ccccc1.C=CC5.N34C.C36 |
47981 | C=CCn1c(N2CCOCC2)cc(=O)n(C)c1=O | [C][=C][C][N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][=C][=O] | n14c3cc(=O)n(C)c1=O.N13CCOCC1.C=CC4 |
47982 | C=CCn1c(NCc2ccncc2)cc(=O)n(C)c1=O | [C][=C][C][N][C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][S][=O] | n15c4cc(=O)n(C)c1=O.c16ccncc1.C=CC5.N34.C36 |
47983 | C=CCn1c(NCc2ccccc2)cc(=O)n(C)c1=O | [C][=C][C][N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][S][=O] | n15c4cc(=O)n(C)c1=O.c16ccccc1.C=CC5.N34.C36 |
47984 | C=CCn1c(NCc2ccco2)cc(=O)n(C)c1=O | [C][=C][C][N][C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#C][=O] | n15c4cc(=O)n(C)c1=O.c16ccco1.C=CC5.N34.C36 |
47985 | C=CCn1c(NCc2cccnc2)cc(=O)n(C)c1=O | [C][=C][C][N][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][S][=O] | n15c4cc(=O)n(C)c1=O.c16cccnc1.C=CC5.N34.C36 |
47986 | C=CCn1c(N2CCc3ccccc3C2)cc(=O)n(C)c1=O | [C][=C][C][N][C][Branch1][#C][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][C][=O] | n15c4cc(=O)n(C)c1=O.N14CCc2ccccc2C1.C=CC5 |
47987 | C=CCn1c(NCc2ccc(Cl)cc2)cc(=O)n(C)c1=O | [C][=C][C][N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][P][=O] | n15c4cc(=O)n(C)c1=O.c16ccc(Cl)cc1.C=CC5.N34.C36 |
47988 | C=CCn1c(N2CCN(C(=O)OCC)CC2)cc(=O)n(C)c1=O | [C][=C][C][N][C][Branch2][Ring1][C][N][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][C][Ring1][O][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O] | n17c6cc(=O)n(C)c1=O.N16CCN4CC1.C=CC7.C34=O.O35.C5C |
47989 | C=CCn1c(NC2CCCCC2)cc(=O)n(C)c1=O | [C][=C][C][N][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#C][=O] | n15c3cc(=O)n(C)c1=O.C14CCCCC1.C=CC5.N34 |
47990 | Cc1cc(C)cc(Cn2c(N3CCCCC3)cc(=O)n(C)c2=O)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][O][C][N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][=C][=O][=C][Ring2][Ring1][#Branch1] | n15c4cc(=O)n(C)c1=O.Cc1cc6cc(C)c1.N14CCCCC1.C56 |
47991 | Cc1cc(C)cc(Cn2c(N3CCCC3)cc(=O)n(C)c2=O)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][=N][=O][=C][Ring2][Ring1][=Branch1] | n15c4cc(=O)n(C)c1=O.Cc1cc6cc(C)c1.N14CCCC1.C56 |
47993 | Cc1cc(C)cc(Cn2c(NC3CC3)cc(=O)n(C)c2=O)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][N][=O][=C][Ring2][Ring1][Branch1] | n16c4cc(=O)n(C)c1=O.Cc1cc7cc(C)c1.C15CC1.C67.N45 |
47994 | Cn1c(=O)cc(N2CCCCC2)n(Cc2ccc(F)cc2F)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][=Branch1][=O] | Cn1c(=O)cc3n4c1=O.c15ccc(F)cc1F.N13CCCCC1.C45 |
47995 | Cn1c(=O)cc(N2CCCC2)n(Cc2ccc(F)cc2F)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][Branch1][=O] | Cn1c(=O)cc3n4c1=O.c15ccc(F)cc1F.N13CCCC1.C45 |
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