SMILES large_stringlengths 15 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 55 294 | SAFE stringlengths 19 78 |
|---|---|---|---|
CCC[S+]([O-])c1ccc2[nH]c(=NC(=O)OC)[nH]c2c1 | 0 | [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 |
CC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F | 22 | [C][C][Branch1][#Branch2][C][=N][C][=N][C][=C][Ring1][=Branch1][F][C][Branch1][C][O][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c14ccc(F)cc1F.CC3C4(O)C2.c13ncncc1F.n12cncn1 |
CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1 | 30 | [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 |
Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1 | 34 | [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 |
CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl | 43 | [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 |
CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl | 53 | [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 |
CC1=NC(=O)C(C#N)=CC1=C1C=CN2C=CNC2=C1 | 68 | [C][C][=N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][C][Ring1][=Branch2][=C][C][=C][N][C][=C][N][C][Ring1][Branch1][=C][Ring1][=Branch2] | CC1=NC(=O)C(C#N)=CC1=3.C1=3C=CN2C=CNC2=C1 |
OCC1(CO)COC(C(Cl)(Cl)Cl)OC1 | 71 | [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 |
CCn1nc(C)c2c1C(c1ccccc1)=NCC(=O)N2 | 76 | [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 |
CCOC(=O)n1nc(N)c2c1CN(C(=O)OC(C)(C)C)C2 | 91 | [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 |
CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccsc2C1=O | 107 | [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 |
CNC(=O)OCc1nc(SC)n(C)c1COC(=O)NC | 109 | [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 |
CC(C)n1c(=O)c2c(-c3noc(C4CC4)n3)ncn2c2ccccc21 | 111 | [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 |
CCc1c(OC)nc2nc(-c3noc(C)n3)cn2c1C | 114 | [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 |
CSc1c(CCC(C)O)c(O)c(C)c(O)c1C(C)=O | 116 | [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 |
Cc1nc(Cn2cnc3c2c(=O)[nH]c(=O)n3C)no1 | 119 | [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 |
Cc1oc2nc3c(c(NC(=O)CN4CCCC4=O)c2c1C)CCCC3 | 130 | [C][C][O][C][=N][C][=C][Branch2][Ring1][#Branch2][C][Branch1][#C][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][S][C][=Ring2][Ring1][Ring1][C][C][C][C][C][Ring2][Ring1][Ring2] | Cc1oc2nc3c(c6c2c1C)CCCC3.N17CCCC1=O.C5(=O)C7.N56 |
COc1ccc(C2CNC(=O)NC2)cc1OC1CC2CCC1C2 | 134 | [C][O][C][=C][C][=C][Branch1][N][C][C][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][C][=C][Ring1][=N][O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | c14ccc6cc15.C16CNC(=O)NC1.C13CC2CCC1C2.CO4.O35 |
Cc1ccc2c(c1)c1nnc(-n3ccnc3)nc1n2C | 140 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O][N][Ring1][#C][C] | Cc1ccc2c(c1)c1nnc4nc1n2C.n14ccnc1 |
Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(F)c2)o1 | 154 | [C][C][=N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][C][F][=C][Ring1][O][O][Ring2][Ring1][=Branch1] | c14ccc(S(N)(=O)=O)c(F)c1.Cc1nc3c4o1.C13CCCCC1 |
CCC(=O)NCCC1CCc2ccc3c(c21)CCO3 | 161 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][O][Ring1][=Branch1] | C5CC1CCc2ccc3c(c21)CCO3.CCC4=O.N45 |
COc1c(C)cnc(CSc2nnnn2C)c1C | 189 | [C][O][C][=C][Branch1][C][C][C][=N][C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][Ring1][#C][C] | c13c(C)cnc5c1C.c16nnnn1C.CO3.C45.S46 |
COc1nc2nc(-c3noc(C)n3)cn2c2c1CCCC2 | 195 | [C][O][C][=N][C][=N][C][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][=C][N][Ring1][O][C][=C][Ring1][#C][C][C][C][C][Ring1][=Branch1] | c14nc2nc5cn2c2c1CCCC2.c15noc(C)n1.CO4 |
CC(c1ccncn1)C(O)(Cn1cncn1)c1ccc(F)cc1F | 197 | [C][C][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][Branch1][C][O][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c14ccc(F)cc1F.CC3C4(O)C2.c13ccncn1.n12cncn1 |
COc1c(C(C)=O)c(O)c(SC)c2occc12 | 198 | [C][O][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][O][=C][Branch1][Ring1][S][C][C][O][C][=C][C][Ring1][#C][=Ring1][Branch1] | c13c4c(O)c5c2occc12.C4(C)=O.CO3.S5C |
Cc1cc(N2CCN(S(C)(=O)=O)CC2)ncn1 | 202 | [C][C][=C][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=N][C][=N][Ring1][S] | Cc1cc4ncn1.N14CCN3CC1.S3(C)(=O)=O |
Cc1cc(=O)c(N)nn1-c1cc(C(F)(F)F)ccc1Cl | 204 | [C][C][=C][C][=Branch1][C][=O][C][Branch1][C][N][=N][N][Ring1][Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl] | Cc1cc(=O)c(N)nn13.c13cc2ccc1Cl.C2(F)(F)F |
CC1(C)Oc2cc(C(N)=O)sc2C(N2CCCC2=O)C1O | 207 | [C][C][Branch1][C][C][O][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][C][=Ring1][Branch2][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Ring2][Ring1][Ring1][O] | CC1(C)Oc2cc3sc2C(N2CCCC2=O)C1O.C3(N)=O |
CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1 | 218 | [C][C][Branch1][C][C][C][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=C][Branch1][C][O][C][N][C][=N][C][=N][Ring1][Branch1] | CC1(C)CCC4C15O.c16ccc(Cl)cc1.n13cncn1.C46.C35 |
CC(Oc1ccc(Cl)cc1)c1ccnc2ncnn12 | 228 | [C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1] | c15ccnc2ncnn12.c14ccc(Cl)cc1.CC35.O34 |
COc1ccc(C2(C#N)CCC(=O)CC2)cc1OC1CCCC1 | 230 | [C][O][C][=C][C][=C][Branch1][S][C][Branch1][Ring1][C][#N][C][C][C][=Branch1][C][=O][C][C][Ring1][=Branch2][C][=C][Ring1][#C][O][C][C][C][C][C][Ring1][Branch1] | C16(C#N)CCC(=O)CC1.c14ccc6cc15.C13CCCC1.CO4.O35 |
Cc1sc2[nH]c(=O)n(C3CCCCC3)c(=O)c2c1C | 245 | [C][C][S][C][NH1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=C][C][=Ring1][P][C] | Cc1sc2[nH]c(=O)n4c(=O)c2c1C.C14CCCCC1 |
COc1c(C)cnc(CSc2nccn2C)c1C | 264 | [C][O][C][=C][Branch1][C][C][C][=N][C][Branch1][O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][Ring1][#C][C] | c13c(C)cnc5c1C.c16nccn1C.CO3.C45.S46 |
CCOC(=O)Cn1nc(C(F)(F)F)c(Br)c1C | 284 | [C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Br][=C][Ring1][#Branch2][C] | n14nc5c(Br)c1C.C2(=O)C4.C5(F)(F)F.CC3.O23 |
CC(C)Nc1nc(NC(C)C)nc(N(C)C(N)=O)n1 | 287 | [C][C][Branch1][C][C][N][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][N][=O][=N][Ring1][#C] | c15nc6nc7n1.CC3C.C4(C)C.N27C.C2(N)=O.N35.N46 |
CCC(=O)NC1CC(C(C)(C)NC(=O)CC)CC=C1C | 291 | [C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][=C][Ring1][=C][C] | C15CC6CC=C1C.CCC2=O.C46(C)C.C3(=O)CC.N25.N34 |
CCC(C)NC(=O)Cn1nc(C(F)(F)F)c(Cl)c1C | 341 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][#Branch2][C] | n14nc5c(Cl)c1C.CCC3C.C2(=O)C4.C5(F)(F)F.N23 |
CCC(C)NS(=O)(=O)c1cc(Cl)ccc1Cl | 456 | [C][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | S3(=O)(=O)c1cc(Cl)ccc1Cl.CCC2C.N23 |
CC1CN(C(=O)c2c(Cl)cccc2Cl)CC(C)O1 | 642 | [C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Branch1][C][C][O][Ring1][P] | CC1CN3CC(C)O1.c14c(Cl)cccc1Cl.C34=O |
CCOc1cc(C(=O)N(C)C)cc(OCC)c1OCC | 677 | [C][C][O][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][Ring2][O][C][C][=C][Ring1][=C][O][C][C] | c16cc9cc7c18.C29=O.N2(C)C.CC3.O36.O47.C4C.O58.C5C |
Cc1cc2ncn(C(=O)N3CCOCC3)c2cc1C | 726 | [C][C][=C][C][N][=C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][=N][C][=C][Ring1][P][C] | Cc1cc2ncn(C4=O)c2cc1C.N14CCOCC1 |
CCOC(=O)C1CCN(S(=O)(=O)N(C)C)CC1 | 775 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][N] | C14CCN(S(=O)(=O)N(C)C)CC1.C24=O.CC3.O23 |
COCC(C)NS(=O)(=O)c1c(C)cc(C)cc1C | 830 | [C][O][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C] | S4(=O)(=O)c1c(C)cc(C)cc1C.C2C3C.CO2.N34 |
COCC(C)NS(=O)(=O)c1cc(Cl)ccc1Cl | 832 | [C][O][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | S4(=O)(=O)c1cc(Cl)ccc1Cl.C2C3C.CO2.N34 |
NC(=O)CSc1nc2c(c(=O)n1-c1ccccc1)C1=C(CCC1)C2 | 851 | [N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][S][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch1][C][C][C][Ring1][Branch1][C][Ring1][P] | c15nc2c(c(=O)n14)C1=C(CCC1)C2.c14ccccc1.NC(=O)C3.S35 |
CN(C)S(=O)(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 | 950 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][Ring1][=N] | c13nc2ccc(S(C)(=O)=O)cc2s1.CN(C)S(=O)(=O)N3 |
Cc1c(C(=O)N2CCCCC2)sc2nc[nH]c(=O)c12 | 959 | [C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][S][C][N][=C][NH1][C][=Branch1][C][=O][C][Ring2][Ring1][C][=Ring1][#Branch1] | Cc1c4sc2nc[nH]c(=O)c12.N13CCCCC1.C34=O |
CC(C)(C)C(=O)CSc1ncnc2[nH]cnc12 | 973 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1] | c14ncnc2[nH]cnc12.CC(C)(C)C(=O)C3.S34 |
O=C(c1ccco1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F | 987 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][=C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] | N13C2C=CC(C2)C156.c14ccco1.C5(F)(F)F.C6(F)(F)F.O=C34 |
CCc1nnc(NC2=NS(=O)(=O)c3ccccc32)s1 | 989 | [C][C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][S][Ring1][P] | N4C1=NS(=O)(=O)c2ccccc21.c15nnc4s1.CC5 |
CCN(CC)C(=O)c1sc2nc3c(cc2c1N)CCC3 | 992 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][C][C][Ring1][=Branch2] | c17sc2nc3c(cc2c1N)CCC3.N456.C47=O.CC5.C6C |
Nc1c(C(=O)N2CCOCC2)sc2nc3c(cc12)CCCCC3 | 993 | [N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][S][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][P][Ring1][=Branch1][C][C][C][C][C][Ring1][=Branch2] | Nc1c5sc2nc3c(cc12)CCCCC3.N14CCOCC1.C45=O |
Nc1nonc1-c1noc(-c2cc(F)c(F)cc2Cl)n1 | 1001 | [N][C][=N][O][N][=C][Ring1][Branch1][C][=N][O][C][Branch1][S][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl][=N][Ring1][=C] | c14cc(F)c(F)cc1Cl.Nc1nonc13.c13noc4n1 |
CCCn1nc(Oc2nc(N(C)C)nc(N(C)C)n2)ccc1=O | 1017 | [C][C][C][N][N][=C][Branch2][Ring1][Branch2][O][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][N][C][=C][C][Ring2][Ring1][Ring1][=O] | n17nc3ccc1=O.c14nc5nc6n1.CCC7.N5(C)C.N6(C)C.O34 |
N#Cc1cnn2c(C(F)(F)F)c3c(nc12)CCCC3 | 1020 | [N][#C][C][C][=N][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=Branch1][#Branch1][=N][C][=Ring1][=N][Ring1][#Branch2][C][C][C][C][Ring1][Branch2] | N#Cc1cnn2c4c3c(nc12)CCCC3.C4(F)(F)F |
CC(C)=C1CCC2(C)OC(=O)C(Cc3ccccn3)C12C | 1058 | [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][P][Ring1][=C][C] | C1=4CCC2(C)OC(=O)C6C12C.c15ccccn1.CC=4C.C56 |
Cc1nc2nc(S(=O)(=O)N3CCOCC3)nn2c(C)c1C | 1074 | [C][C][=N][C][=N][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring1][=C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][C] | Cc1nc2nc(S4(=O)=O)nn2c(C)c1C.N14CCOCC1 |
CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1C(C)C | 1078 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][N][C][Branch1][C][C][C] | C3(=O)C1=C(N)Oc2cc(O)ccc2C1C(C)C.CC4.O34 |
CCOC(=O)C=C1NC(C)(C)Cc2cc3c(cc21)OCCO3 | 1083 | [C][C][O][C][=Branch1][C][=O][C][=C][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][N][O][C][C][O][Ring1][Branch2] | C1=6NC(C)(C)Cc2cc3c(cc21)OCCO3.C4(=O)C=6.CC5.O45 |
Cc1ccccc1-c1nnnn1C1CC(=O)C2OCC1O2 | 1133 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][C][O][C][C][Ring1][Branch2][O][Ring1][Branch1] | C13CC(=O)C2OCC1O2.Cc1ccccc14.c14nnnn13 |
CC12CCC(=O)N1c1ccccc1C(=O)N2c1ccccc1 | 1134 | [C][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC12CCC(=O)N1c1ccccc1C(=O)N23.c13ccccc1 |
CCOC(=O)C1=C(C)N(CCO)C(=O)NC1c1ccc(O)cc1 | 1159 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][Ring1][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | C2(=O)C1=C(C)N4C(=O)NC15.c15ccc(O)cc1.C4CO.CC3.O23 |
CC1(C)OC(=O)C(C(c2ccccc2)C(C#N)C(N)=O)=C(O)O1 | 1166 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][C][Branch1][C][N][=O][=C][Branch1][C][O][O][Ring2][Ring1][=Branch1] | CC1(C)OC(=O)C(C3C(C#N)C(N)=O)=C(O)O1.c13ccccc1 |
NC(=O)CSc1nnnn1-c1ccc(F)cc1F | 1168 | [N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c13ccc(F)cc1F.c14nnnn13.NC(=O)C2.S24 |
CC1C(=O)OC(c2ccc(Br)cc2)C(C)(C)C1=O | 1192 | [C][C][C][=Branch1][C][=O][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][S][=O] | CC1C(=O)OC3C(C)(C)C1=O.c13ccc(Br)cc1 |
COC(=O)c1sc2nc3c(cc2c1N)CC(C)CC3 | 1201 | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][C][Branch1][C][C][C][C][Ring1][O] | c15sc2nc3c(cc2c1N)CC(C)CC3.C45=O.CO4 |
N#Cc1cc2c(nc1SCC(=O)NCCc1ccccc1)CCC2 | 1210 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring2] | N#Cc1cc2c(nc17)CCC2.c16ccccc1.C5C3=O.C4C6.S57.N34 |
COc1ccc2c(OC)c3ccoc3nc2c1OC | 1234 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][O][C][Ring1][Branch1][=N][C][Ring1][O][=C][Ring1][#C][O][C] | c14ccc2c5c3ccoc3nc2c16.CO4.O5C.O6C |
Cc1cc(Br)cc(C)c1NS(C)(=O)=O | 1308 | [C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1cc(Br)cc(C)c13.S2(C)(=O)=O.N23 |
CCc1ccc2c(c1)S(=O)(=O)C(C(F)(F)F)CO2 | 1343 | [C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][O][Ring1][=N] | c14ccc2c(c1)S(=O)(=O)C3CO2.C3(F)(F)F.CC4 |
Cn1c(SCC(=O)c2ccc(O)cc2)nnc1-c1ccco1 | 1347 | [C][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][S][C][=C][C][=C][O][Ring1][Branch1] | Cn1c5nnc16.c14ccc(O)cc1.c16ccco1.C3C4=O.S35 |
COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccsc1 | 1359 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=N][C][C][=C][S][C][=Ring1][Branch1] | C2(=O)C1=C(C)N(C)C(C)=C(C3=O)C14.c14ccsc1.CO2.O3C |
CC1=C(C(=O)OCC2CCCO2)C(c2ccccc2C)NC(=O)N1 | 1362 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1] | CC1=C(C3=O)C6NC(=O)N1.c16ccccc1C.C15CCCO1.O34.C45 |
CCOc1ccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)cc1 | 1367 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Ring2] | c15ccc8cc1.C19CCCC1.C6C3=O.S7(C)(=O)=O.N678.CC4.O45.N39 |
Brc1ccc(-c2csc3c4ncnc-4ncn23)cc1 | 1379 | [Br][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][S][C][=C][N][=C][N][=C][Ring1][Branch1][N][=C][N][Ring1][N][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c15csc2c3ncnc-3ncn12.Brc1ccc5cc1 |
Cc1cc(C)n2nc(S(=O)(=O)NC(C)(C#N)C(C)C)nc2n1 | 1381 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][#N][C][Branch1][C][C][C][N][=C][Ring1][S][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n2nc(S4(=O)=O)nc2n1.C3(C)(C#N)C(C)C.N34 |
CC1(C)OC(=O)N(CCCN2C(=O)OC(C)(C)C2(C)O)C1(C)O | 1387 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][Branch1][C][C][O][C][Ring2][Ring1][Ring2][Branch1][C][C][O] | CC1(C)OC(=O)N3C1(C)O.N14C(=O)OC(C)(C)C1(C)O.C3CC4 |
O=C(c1cc(F)c(F)cc1Cl)n1cc(Br)cn1 | 1407 | [O][=C][Branch1][S][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1] | c12cc(F)c(F)cc1Cl.O=C2n1cc(Br)cn1 |
Cc1nn(Cc2ccc(C(=O)n3cc(Cl)cn3)o2)c(C)c1Cl | 1439 | [C][C][=N][N][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][O][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][Cl] | Cc1nn5c(C)c1Cl.C4(=O)n1cc(Cl)cn1.c16ccc4o1.C56 |
CCn1nccc1C(=O)n1nc(C)c(Cl)c1C | 1440 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C] | C2(=O)n1nc(C)c(Cl)c1C.n13nccc12.CC3 |
C=CCN1C(=O)C(O)(CC(=O)c2ccco2)c2ccccc21 | 1442 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=N][C][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | C=CCN1C(=O)C(O)(CC3=O)c2ccccc21.c13ccco1 |
Cc1ccc2nc(Sc3ccccc3)c(C#N)c(=O)n2c1 | 1493 | [C][C][C][=C][C][=N][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Ring1][S][C][=Ring2][Ring1][Ring2] | Cc1ccc2nc4c(C#N)c(=O)n2c1.c15ccccc1.S45 |
CC1CN(c2oc(-c3ccc(F)cc3)nc2C#N)CC(C)O1 | 1522 | [C][C][C][N][Branch2][Ring1][#Branch1][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=Ring1][N][C][#N][C][C][Branch1][C][C][O][Ring2][Ring1][Branch1] | CC1CN4CC(C)O1.c14oc5nc1C#N.c15ccc(F)cc1 |
O=c1cc(CO)oc(C(Nc2ncccn2)c2ccc(F)cc2)c1O | 1533 | [O][=C][C][=C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch2][C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1][O] | O=c1cc5oc6c1O.c17ccc(F)cc1.c14ncccn1.C367.C5O.N34 |
Cc1cc(C)n(C(=O)c2ccc(C)c(Br)c2)n1 | 1581 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][Branch2][N][=Ring1][S] | Cc1cc(C)n(C3=O)n1.c13ccc(C)c(Br)c1 |
CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC | 1676 | [C][C][S][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C] | c15nc2c(c(=O)[nH]c(=O)n2C)n14.CC3.S35.C4C |
CCOC(=O)c1sc2nc(C)n(N)c(=O)c2c1C | 1682 | [C][C][O][C][=Branch1][C][=O][C][S][C][N][=C][Branch1][C][C][N][Branch1][C][N][C][=Branch1][C][=O][C][=Ring1][=Branch2][C][=Ring1][N][C] | c15sc2nc(C)n(N)c(=O)c2c1C.C35=O.CC4.O34 |
CCOC(=O)c1ncn(C(C#N)C(=O)OCC)c1N | 1686 | [C][C][O][C][=Branch1][C][=O][C][N][=C][N][Branch1][=N][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][O][C][C][C][=Ring1][=N][N] | c16ncn7c1N.C7(C#N)C3=O.C26=O.CC4.O24.O35.C5C |
CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C | 1689 | [C][S][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][Branch1][C][C][C] | c14nc2c(c(=O)[nH]c(=O)n2C)n13.C3C(C)C.CS4 |
CCn1c(SC(C)C)nc2c1c(=O)[nH]c(=O)n2C | 1690 | [C][C][N][C][Branch1][#Branch1][S][C][Branch1][C][C][C][=N][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c5nc2c1c(=O)[nH]c(=O)n2C.C3(C)C.CC4.S35 |
CCC(CC)NC1=NS(=O)(=O)c2ccccc21 | 1710 | [C][C][C][Branch1][Ring1][C][C][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N3C1=NS(=O)(=O)c2ccccc21.CCC3CC |
CCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC | 1711 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C] | c17nc2c(c(=O)[nH]c(=O)n2C)n16.C3(=O)C5.CC4.O34.S57.C6C |
CCn1c(SCC(C)C)nc2c1c(=O)[nH]c(=O)n2C | 1716 | [C][C][N][C][Branch1][Branch2][S][C][C][Branch1][C][C][C][=N][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c5nc2c1c(=O)[nH]c(=O)n2C.C3C(C)C.CC4.S35 |
CCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CC | 1717 | [C][C][C][Branch1][C][C][S][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C] | c15nc2c(c(=O)[nH]c(=O)n2C)n14.CCC3C.S35.C4C |
CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C | 1718 | [C][C][S][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][Branch1][C][C][C] | c15nc2c(c(=O)[nH]c(=O)n2C)n14.C4C(C)C.CC3.S35 |
CSc1nc2n(n1)C(c1ccccc1)CC(C)=N2 | 1732 | [C][S][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][=N][Ring1][=C] | c13nc2n(n1)C(c1ccccc1)CC(C)=N2.CS3 |
Cn1cnnc1SCc1cccc(CSc2nncn2C)n1 | 1734 | [C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=C][C][=C][C][Branch1][O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=N][Ring1][=C] | c15cccc6n1.Cn1cnnc17.c18nncn1C.S37.C35.C46.S48 |
C=CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC | 1739 | [C][=C][C][Branch1][C][C][S][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][C] | c15nc2c(c(=O)[nH]c(=O)n2C)n14.C=CC3C.C4CC.S35 |
CCCc1nnc(NCCc2ccc(C)nc2)s1 | 1740 | [C][C][C][C][=N][N][=C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][S][Ring1][#C] | c16ccc(C)nc1.c15nnc4s1.CCC5.C3C6.N34 |
CCn1c(SCCC(C)C)nc2c1c(=O)[nH]c(=O)n2C | 1742 | [C][C][N][C][Branch1][=Branch2][S][C][C][C][Branch1][C][C][C][=N][C][=C][Ring1][O][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c5nc2c1c(=O)[nH]c(=O)n2C.C3CC(C)C.CC4.S35 |
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