SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCc1ncsc1NC(=O)c1cnn(-c2ccncc2)c1C | 1398327 | [C][C][C][N][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Ring1][O][C] | c15cnn7c1C.c16ncsc14.c17ccncc1.C35=O.CC6.N34 |
Cc1cccc(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c1 | 123773 | [C][C][=C][C][=C][C][Branch2][Ring1][O][C][=N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][S][=C][Ring2][Ring1][=Branch1] | c15nc2c(cnn24)c(=O)[nH]1.Cc1cccc5c1.c14ccccc1 |
Cc1ccc(C)c(S(=O)(=O)NCCc2ccccn2)c1 | 401199 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Cc1ccc(C)c(S4(=O)=O)c1.c15ccccn1.C3C5.N34 |
COCCn1ccc2cc(NC(=O)N3CCCC(C)C3)ccc21 | 1693665 | [C][O][C][C][N][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring1] | n18ccc2cc7ccc21.N15CCCC(C)C1.C6C8.C45=O.CO6.N47 |
CCC(=O)N1CCc2sc(C(=O)N3CCCCCC3)cc2C1 | 870134 | [C][C][C][=Branch1][C][=O][N][C][C][C][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][C][=Ring1][=C][C][Ring2][Ring1][C] | N14CCc2sc6cc2C1.N15CCCCCC1.CCC4=O.C56=O |
O=C(Cc1cc(-c2ccc3c(c2)OCCO3)on1)Nc1ccon1 | 505466 | [O][=C][Branch2][Ring1][O][C][C][C][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][O][N][=Ring1][#C][N][C][C][=C][O][N][=Ring1][Branch1] | c17ccc2c(c1)OCCO2.c16cc7on1.c15ccon1.O=C4C6.N45 |
O=C(CCSc1ccccn1)N1CCOc2ccc(Cl)cc21 | 1728782 | [O][=C][Branch1][N][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O] | N13CCOc2ccc(Cl)cc21.c15ccccn1.O=C3CC4.S45 |
COc1ccc(CNc2cccc3cccnc23)cc1 | 318505 | [C][O][C][=C][C][=C][Branch1][P][C][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16cccc2cccnc12.c14ccc7cc1.CO4.C57.N56 |
Nc1cccc2c1OCC(=O)N2Cc1cccc(Cl)c1 | 320132 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | Nc1cccc2c1OCC(=O)N2C3.c13cccc(Cl)c1 |
CC(=O)Nc1ccc(C)c(NC2CCN(c3nc(C)cs3)CC2)c1 | 1542580 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][C][C][N][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][Ring2] | c16ccc(C)c7c1.C18CCN5CC1.c15nc(C)cs1.CC4=O.N46.N78 |
N#CC(CCC(=O)Nc1ccc(Cl)cc1)c1cccnc1 | 1131425 | [N][#C][C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | N#CC4CCC2=O.c13ccc(Cl)cc1.c14cccnc1.N23 |
CN(CCc1nccs1)C(=O)c1cccnc1OCC(F)F | 1357629 | [C][N][Branch1][#Branch2][C][C][C][=N][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F] | c16cccnc14.c17nccs1.C3C(F)F.CN25.C5C7.C26=O.O34 |
CCOC(=O)c1oc2ccccc2c1CN1CCCC2(C1)OCCO2 | 1391997 | [C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1] | c16oc2ccccc2c17.N15CCCC2(C1)OCCO2.C36=O.CC4.O34.C57 |
Cc1ccccc1OCC(=O)N1CCCN(c2cccnn2)CC1 | 1690808 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][=N] | N13CCCN6CC1.Cc1ccccc15.c16cccnn1.C4C3=O.O45 |
COC1CCC(CC(=O)Nc2[nH]nc(-c3ccc(C)o3)c2C)CC1 | 1333828 | [C][O][C][C][C][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][NH1][N][=C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=Ring1][O][C][C][C][Ring2][Ring1][=Branch1] | C15CCC7CC1.c16[nH]nc8c1C.c18ccc(C)o1.C7C4=O.CO5.N46 |
CNC(=O)c1cc2cnn(-c3cc(C)ccc3C)c2nc1N | 1885731 | [C][N][C][=Branch1][C][=O][C][=C][C][C][=N][N][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][=Ring1][=N][N][=C][Ring1][P][N] | c15cc2cnn6c2nc1N.c16cc(C)ccc1C.C45=O.CN4 |
COc1ccc(NC(=O)c2csnc2C)cc1Cl | 540209 | [C][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][S][N][=C][Ring1][Branch1][C][C][=C][Ring1][#C][Cl] | c14ccc5cc1Cl.c16csnc1C.C36=O.CO4.N35 |
Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)OCC1(C)COC1 | 903177 | [C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][O][C][Ring1][Branch1] | Cc1nn7c(C)c15.c17ccc(F)cc1.C16(C)COC1.C35=O.O34.C46 |
CNc1ncccc1C(=O)N(C)Cc1cc2ccccc2s1 | 339098 | [C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c17cc2ccccc2s1.c15ncccc16.C36=O.N34C.CN5.C47 |
CCCc1ccc(NC(=O)C2CC(=O)Nc3cc(F)ccc32)cc1 | 210288 | [C][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][N][C][=C][Ring2][Ring1][Branch1] | C4(=O)C1CC(=O)Nc2cc(F)ccc21.c16ccc5cc1.CCC6.N45 |
CC(C(=O)Nc1ccc(F)cc1)n1ncc(-c2ccccc2)nc1=O | 862209 | [C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][N][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][N][=O] | n15ncc6nc1=O.c14ccc(F)cc1.c16ccccc1.CC5C3=O.N34 |
Cc1nn(C)c(C)c1CC(=O)Oc1cccc2ccccc12 | 1052312 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c14cccc2ccccc12.Cc1nn(C)c(C)c15.C5C3=O.O34 |
COC(=O)C1(NC(=O)c2cc(C)cc(Cl)c2)CC1 | 1482285 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][=C] | c17cc(C)cc(Cl)c1.C156CC1.C36=O.C47=O.CO3.N45 |
Cc1ccc2nc(CNC(=O)C(c3cccc(F)c3)N(C)C)[nH]c2c1 | 1922272 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Branch1][C][C][C][NH1][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | Cc1ccc2nc7[nH]c2c1.c18cccc(F)c1.C4(=O)C68.N6(C)C.C57.N45 |
C=CCNC(=O)c1ccc(NC(=O)c2cc(C)sc2C)cc1 | 764119 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][=C][Ring1][S] | c17ccc6cc1.c18cc(C)sc1C.C=CC5.C37=O.C48=O.N35.N46 |
NC(=O)Cc1csc(NC(=O)c2ccc(-n3cccc3)cc2)n1 | 206070 | [N][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O][=N][Ring2][Ring1][Ring1] | c16ccc8cc1.c17csc5n1.n18cccc1.NC(=O)C7.C46=O.N45 |
OCc1ccc(-c2nccn2CC2COCCO2)o1 | 977444 | [O][C][C][=C][C][=C][Branch1][P][C][=N][C][=C][N][Ring1][Branch1][C][C][C][O][C][C][O][Ring1][=Branch1][O][Ring1][P] | c15ccc6o1.c16nccn13.C14COCCO1.OC5.C34 |
c1ccc(N2CCN(c3nn4cnnc4c4ccccc34)CC2)cc1 | 394980 | [C][=C][C][=C][Branch2][Ring1][S][N][C][C][N][Branch2][Ring1][Ring2][C][=N][N][C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | c15nn2cnnc2c2ccccc12.N16CCN5CC1.c1ccc6cc1 |
CCc1nc(N2CCCC2=O)sc1C(=O)Nc1ccc(F)cc1 | 866571 | [C][C][C][N][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][S][C][=Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16nc7sc15.c14ccc(F)cc1.N17CCCC1=O.C35=O.CC6.N34 |
O=C(c1cc(Br)ccc1Cl)N1CCOCC1 | 98215 | [O][=C][Branch1][=N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][O][C][C][Ring1][=Branch1] | c13cc(Br)ccc1Cl.N12CCOCC1.O=C23 |
CS(=O)(=O)c1ccc(-c2nccn2-c2ccc3cn[nH]c3c2)cc1 | 912567 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | CS(=O)(=O)c1ccc5cc1.c14ccc2cn[nH]c2c1.c15nccn14 |
Cc1ccc(OS(=O)(=O)c2c(C)noc2C)c(C)c1 | 284871 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][C] | O3S(=O)(=O)c1c(C)noc1C.Cc1ccc3c(C)c1 |
C#CCN(C(=O)CNS(C)(=O)=O)C1CCCCC1 | 1661228 | [C][#C][C][N][Branch1][#C][C][=Branch1][C][=O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][C][C][C][C][Ring1][=Branch1] | C16CCCCC1.C2(=O)C4.S5(C)(=O)=O.C#CC3.N236.N45 |
CC(NC(=O)CSc1ccc(N)cc1)c1ccco1 | 1638638 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1] | c16ccc(N)cc1.c15ccco1.C2(=O)C4.CC35.N23.S46 |
CCOC(=O)c1nc(NCC2CCCO2)c2c(C)noc2n1 | 350465 | [C][C][O][C][=Branch1][C][=O][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][=C][C][Branch1][C][C][=N][O][C][Ring1][=Branch1][=N][Ring1][P] | c17nc6c2c(C)noc2n1.C18CCCO1.C37=O.CC4.O34.N56.C58 |
COc1ccc(CNc2nc(N3CCCC3)c3cnn(C)c3n2)cc1 | 424663 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][C][=N][N][Branch1][C][C][C][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | c16nc7c2cnn(C)c2n1.c14ccc8cc1.N17CCCC1.CO4.C58.N56 |
CCN(CC(=O)OC)C(=O)c1ccccc1NC | 571880 | [C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C] | c17ccccc16.C5C2=O.N345.C37=O.CC4.O2C.N6C |
CCn1ncc(C(C)NS(=O)(=O)c2ccc(C)cc2)c1C | 63062 | [C][C][N][N][=C][C][Branch2][Ring1][Branch2][C][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] | S4(=O)(=O)c1ccc(C)cc1.n15ncc6c1C.C36C.CC5.N34 |
COC(=O)C1Cc2ccccc2CN1C(=O)Cn1ccnc1 | 1048741 | [C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1] | C15Cc2ccccc2CN14.n16ccnc1.C4(=O)C6.C35=O.CO3 |
CCOC(=O)CSc1nnc(N)n1Cc1ccc(F)cc1 | 52522 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][N][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17nnc(N)n15.c16ccc(F)cc1.C2(=O)C4.CC3.O23.S47.C56 |
Cc1cnc(NCc2ccc(F)cc2Cl)s1 | 1262567 | [C][C][=C][N][=C][Branch1][#C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][S][Ring1][#C] | c15ccc(F)cc1Cl.Cc1cnc4s1.N34.C35 |
CC(NC(=O)NCC(=O)N1CCCC1)c1cccc(N2CCCC2)c1 | 1903142 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O] | c19cccc8c1.N15CCCC1.N18CCCC1.C7C5=O.CC69.C34=O.N36.N47 |
COc1ccc(NC(=O)NCc2cccc(F)c2)c(OC)c1 | 583122 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c15ccc8c6c1.c19cccc(F)c1.C34=O.CO5.N38.N47.C79.O6C |
Cc1ccc(C(=O)Nc2ccc(Cl)cc2N)cn1 | 354056 | [C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][Ring1][P] | c14ccc(Cl)cc1N.Cc1ccc5cn1.C35=O.N34 |
Cc1ccc2cc(S(=O)(=O)NCc3cccnc3)ccc2c1 | 213819 | [C][C][=C][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2cc(S5(=O)=O)ccc2c1.c16cccnc1.N45.C46 |
COC(=O)Cc1cn2cc(C(F)(F)F)ccc2n1 | 587200 | [C][O][C][=Branch1][C][=O][C][C][=C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring1][#Branch2][=N][Ring1][=N] | c14cn2cc5ccc2n1.C3(=O)C4.C5(F)(F)F.CO3 |
O=C(NCc1noc(Cc2ccccc2)n1)C1CC(=O)N(C2CC2)C1 | 1916717 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=N][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] | C15CC(=O)N9C1.c16noc7n1.c18ccccc1.O=C35.C19CC1.N34.C46.C78 |
CC(=O)N1CCC1c1nc(-c2ccc(C)s2)no1 | 301087 | [C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=N][C][Branch1][O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=N][O][Ring1][O] | c14nc5no1.c15ccc(C)s1.N13CCC14.CC3=O |
CS(=O)(=O)NC1CCN(C(=O)NC2CCc3ccccc32)CC1 | 883818 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring2][Ring1][C] | N5C1CCc2ccccc21.C17CCN4CC1.CS6(=O)=O.C45=O.N67 |
C=CCOc1cccc(NC(=O)c2cc(C)n(CC)c2C)c1 | 770189 | [C][=C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][Ring1][C][C][C][=Ring1][Branch2][C][=C][Ring2][Ring1][C] | c17cc(C)n8c1C.c15cccc6c1.C=CC4.C37=O.O45.N36.C8C |
CCCNC(=O)COc1ccc(NC(=O)c2ccco2)cc1 | 123559 | [C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C] | c16ccc8cc1.c19ccco1.C3(=O)C5.CCC7.C49=O.N37.O56.N48 |
COC(=O)c1ccc(NC(=O)c2ccc3[nH]cnc3c2)cc1 | 276683 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c18ccc2[nH]cnc2c1.c17ccc6cc1.C47=O.C58=O.CO4.N56 |
COc1cccc(C(=O)NC(CC(F)(F)F)c2ccc(F)cc2)c1 | 1741522 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1] | c14cccc6c1.C57CC(F)(F)F.c17ccc(F)cc1.C36=O.CO4.N35 |
O=C(c1ccnnc1)N1CCn2nc(C(=O)N3CCCC3)cc2C1 | 882836 | [O][=C][Branch1][=Branch2][C][=C][C][=N][N][=C][Ring1][=Branch1][N][C][C][N][N][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N][C][Ring1][S] | N14CCn2nc6cc2C1.c17ccnnc1.N15CCCC1.O=C47.C56=O |
COCCNc1nnc(-c2ccc(C(C)(C)C)[nH]c2=O)s1 | 1249652 | [C][O][C][C][N][C][=N][N][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][NH1][C][Ring1][#Branch2][=O][S][Ring1][S] | c17ccc6[nH]c1=O.c15nnc7s1.C6(C)(C)C.C3C4.CO3.N45 |
Cc1cc(C(F)(F)F)nc(CCNC(=O)c2cnc(C)[nH]c2=O)n1 | 1404718 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][NH1][C][Ring1][#Branch1][=O][=N][Ring2][Ring1][#Branch1] | Cc1cc6nc7n1.c15cnc(C)[nH]c1=O.C6(F)(F)F.C7C4.C35=O.N34 |
CNC(=O)NCC(=O)N1CCN(Cc2ccc(OC)c(F)c2)CC1 | 1908593 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][C][C][Ring1][S] | c19ccc6c(F)c1.N15CCN8CC1.C7C5=O.C34=O.CN3.N47.C89.O6C |
Cc1ccccc1-c1nnn(CC(=O)N(C)c2ccccc2)n1 | 112488 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][S] | Cc1ccccc16.c16nnn5n1.c14ccccc1.C5C3=O.N34C |
CNC(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F | 1006751 | [C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | C14C(=O)NCCN13.c15ccccc16.C2(=O)C4.C6(F)(F)F.CN2.C35 |
CNS(=O)(=O)Cc1ccccc1CNC(=O)N1CCCCC1 | 194979 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c16ccccc17.N13CCCCC1.S5(=O)(=O)C6.C23=O.CN5.C47.N24 |
O=C(Cc1ccc(F)cc1)NC1CCCCC1O | 729612 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][C][C][C][Ring1][=Branch1][O] | c14ccc(F)cc1.C13CCCCC1O.O=C2C4.N23 |
COc1ccc(CN2C(=O)C3(OCCCO3)c3cc(C)ccc32)cc1 | 92834 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][O][C][C][C][O][Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][S][C][=C][Ring2][Ring1][#Branch1] | C5N1C(=O)C2(OCCCO2)c2cc(C)ccc21.c14ccc5cc1.CO4 |
O=C(NCc1ccco1)c1cccc(COc2ccccc2)c1 | 751396 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C] | c17cccc9c1.c15ccccc1.c18ccco1.O=C37.N36.C68.C49.O45 |
CSc1nc(C)c(CCC(=O)NCc2cccs2)c(C)n1 | 610267 | [C][S][C][=N][C][Branch1][C][C][=C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][C][=N][Ring2][Ring1][Ring1] | c17nc(C)c6c(C)n1.C6CC3=O.c15cccs1.CS7.N34.C45 |
CC(Sc1ccccn1)C(=O)NCc1nc(-c2cccs2)n[nH]1 | 1279011 | [C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#Branch2] | c17ccccn1.c16nc8n[nH]1.CC5C3=O.c18cccs1.S57.N34.C46 |
Cc1sc(=O)n(CC(=O)N2CC3CCC2C3)c1C | 757242 | [C][C][S][C][=Branch1][C][=O][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=Ring1][S][C] | Cc1sc(=O)n5c1C.N14CC2CCC1C2.C5C4=O |
N#CC1(NC(=O)C2CC2c2ccc(OCc3ccccc3)cc2)CC1 | 1900898 | [N][#C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][C][Ring2][Ring1][#Branch1] | c1%10ccc6cc1.c19ccccc1.N#CC17CC1.C18CC1%10.C48=O.N47.O56.C59 |
CN(Cc1cccc(Br)c1)C(=O)c1ccc2c(c1)CCN2 | 504321 | [C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1] | c15ccc2c(c1)CCN2.c16cccc(Br)c1.CN34.C35=O.C46 |
NC(=O)NCC(=O)N1CCCC(Cc2nc3ccccc3[nH]2)C1 | 919002 | [N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][S] | c17nc2ccccc2[nH]1.N15CCCC8C1.C6C5=O.NC4=O.N46.C78 |
Cc1cc(NC(=O)C2CNCc3cccc(C)c32)ccn1 | 1256318 | [C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Ring1][O][=C][C][=N][Ring2][Ring1][Ring2] | C4(=O)C1CNCc2cccc(C)c21.Cc1cc5ccn1.N45 |
O=C(CCCc1cn[nH]c1)N1CCC(F)(F)CC1 | 1570594 | [O][=C][Branch1][O][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2] | N12CCC(F)(F)CC1.O=C2CCC3.c13cn[nH]c1 |
CC1Cc2nc(N)nn2CC1c1ccccc1C(F)(F)F | 1253761 | [C][C][C][C][=N][C][Branch1][C][N][=N][N][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | CC1Cc2nc(N)nn2CC14.c14ccccc13.C3(F)(F)F |
Cc1ccc2nc(C)cc(C(=O)NCc3sc(C)nc3C)c2c1 | 1154690 | [C][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2nc(C)cc6c2c1.c17sc(C)nc1C.C46=O.N45.C57 |
CCCCn1nc(C(=O)NCc2ccco2)ccc1=O | 217324 | [C][C][C][C][N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][Ring1][#C][=O] | n16nc5ccc1=O.c17ccco1.CCCC6.C35=O.N34.C47 |
COc1cc(S(=O)(=O)Nc2ccccc2)c(OC)cc1C | 1032990 | [C][O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][C][C] | c13cc(S5(=O)=O)c4cc1C.c16ccccc1.CO3.N56.O4C |
CN(C)C(=O)Nc1cccc(C(=O)NC(C)(C)C)c1 | 1706192 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N] | c16cccc7c1.C5(C)(C)C.CN2C.C23=O.C47=O.N36.N45 |
COCCOC(=O)c1cccc(-c2csc(C)n2)c1 | 1884389 | [C][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring1][N] | c16cccc7c1.c17csc(C)n1.C4C5.C36=O.CO4.O35 |
COCCN(Cc1ccc(C#N)cc1)C(=O)CN(C)C(C)=O | 1103062 | [C][O][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][N][Branch1][C][C][C][Branch1][C][C][=O] | c18ccc(C#N)cc1.C2(=O)C7.C4C5.N256.N37C.C3(C)=O.CO4.C68 |
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(N)=O)c1 | 1676284 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=C] | S3(=O)(=O)c1ccc4c5c1.N14CCCC1.CN3C.C5(N)=O |
CC(C)(CO)NC(=O)c1ccc(NS(C)(=O)=O)cc1 | 458439 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O] | c16ccc5cc1.CC3(C)CO.S4(C)(=O)=O.C26=O.N23.N45 |
COC1CCCC1OC(=O)Cc1coc(-c2ccc(F)cc2)n1 | 1053106 | [C][O][C][C][C][C][C][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N] | c17ccc(F)cc1.C14CCCC15.c16coc7n1.C3(=O)C6.CO4.O35 |
CC(Oc1ccccc1Br)C(=O)NC(C#N)C1CC1 | 1456049 | [C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][Ring1][Ring1] | c14ccccc1Br.CC3C2=O.C56C#N.C16CC1.O34.N25 |
CC(C)NC(=O)COn1nnc2ccc(Cl)cc21 | 1602368 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][N][N][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2] | O4n1nnc2ccc(Cl)cc21.C3(=O)C4.CC5C.N35 |
COc1ccc(N)cc1C(=O)c1ccc(Cl)cc1 | 553058 | [C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c12ccc(N)cc13.c14ccc(Cl)cc1.C34=O.CO2 |
Cn1cc(CCC(=O)Nc2cc(F)ccc2F)cn1 | 1628987 | [C][N][C][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=N][Ring2][Ring1][C] | c14cc(F)ccc1F.Cn1cc5cn1.C5CC3=O.N34 |
COc1cc(CNC(=O)C(C)Oc2cccc(C)c2)ccn1 | 1685183 | [C][O][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][C][=N][Ring2][Ring1][Ring2] | c15cc8ccn1.c16cccc(C)c1.C3(=O)C4C.CO5.C78.N37.O46 |
CCOC(=O)C1CCN(C(=O)c2cc3cc(F)ccc3s2)CC1 | 398364 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring2][Ring1][C] | c17cc2cc(F)ccc2s1.C18CCN5CC1.C48=O.C57=O.CC6.O46 |
COc1ccccc1NS(=O)(=O)c1ccccc1O | 975498 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | S3(=O)(=O)c1ccccc1O.c12ccccc14.CO2.N34 |
O=C1CN(C(=O)NCc2ccc(N3CCCCC3=O)cc2)CCN1 | 750361 | [O][=C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C][C][N][Ring2][Ring1][#Branch1] | O=C1CN4CCN1.c17ccc8cc1.N18CCCCC1=O.C45=O.N56.C67 |
CCn1c(SCC(=O)Nc2ccccc2F)nnc1C1CC1 | 1595724 | [C][C][N][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][N][=C][Ring1][P][C][C][C][Ring1][Ring1] | n16c7nnc18.c15ccccc1F.C4C3=O.C18CC1.CC6.S47.N35 |
CCOc1ccccc1NC(=O)c1cccc2[nH]ccc12 | 470748 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1] | c17cccc2[nH]ccc12.c15ccccc16.C37=O.CC4.O45.N36 |
COC(=O)C(C)(NC(=O)c1ccnc(OC2CCC2)c1)C1CC1 | 1376955 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][C][C][C][Ring1][Ring1] | c18ccnc5c1.C3(=O)C79C.C16CCC1.C48=O.C19CC1.CO3.N47.O56 |
Cc1cc(CN2CCN(C(=O)NC(C)c3ccncc3)CC2)on1 | 609791 | [C][C][C][=C][Branch2][Ring1][=C][C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][P][O][N][=Ring2][Ring1][#Branch1] | N16CCN4CC1.Cc1cc8on1.c19ccncc1.C45=O.C79C.C68.N57 |
O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2ncccc2n1 | 1503482 | [O][=C][Branch1][P][N][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c15ccc2ncccc2n1.c16ccc(Cl)c(Cl)c1.O=C35.N34.C46 |
CCOCc1ccc(CNC(=O)Cc2c[nH]c3c(C)cccc23)cc1 | 1891132 | [C][C][O][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c1%10c[nH]c2c(C)cccc12.c18ccc9cc1.C4(=O)C%10.CC5.O56.C68.C79.N47 |
O=C1CCCN1C1CCCN(c2ccc3ccc(F)cc3n2)C1 | 1350611 | [O][=C][C][C][C][N][Ring1][Branch1][C][C][C][C][N][Branch2][Ring1][C][C][=C][C][=C][C][=C][C][Branch1][C][F][=C][C][Ring1][#Branch1][=N][Ring1][O][C][Ring1][P] | c14ccc2ccc(F)cc2n1.C15CCCN4C1.O=C1CCCN15 |
CN(c1cccc(C#N)c1)S(=O)(=O)c1cc(F)ccc1F | 820601 | [C][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | S2(=O)(=O)c1cc(F)ccc1F.c13cccc(C#N)c1.CN23 |
CC1CN(CC(=O)c2c[nH]c3ccc(F)cc23)CC(C)O1 | 1789623 | [C][C][C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Ring2] | c15c[nH]c2ccc(F)cc12.CC1CN4CC(C)O1.C4C5=O |
Cc1csc(CSc2nccn2Cc2ccccn2)n1 | 1292760 | [C][C][=C][S][C][Branch2][Ring1][Ring1][C][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | Cc1csc5n1.c17nccn14.c16ccccn1.C35.S37.C46 |
Cc1cccc(N(CC(=O)NCc2cc(C)n[nH]2)S(C)(=O)=O)c1 | 752759 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][C][=N][NH1][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][=Branch1] | Cc1cccc7c1.c18cc(C)n[nH]1.C4C3=O.S6(C)(=O)=O.N467.N35.C58 |
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