SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COCCN1CCN(Cc2ccc(C(=O)OC)s2)CC1=O | 1412460 | [C][O][C][C][N][C][C][N][Branch1][P][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][S][Ring1][=Branch2][C][C][Ring1][S][=O] | N17CCN5CC1=O.c18ccc6s1.C4C7.C36=O.CO4.C58.O3C |
Cc1nc(CNC(=O)Nc2ccc3c(c2)NC(=O)CC3)c(C)s1 | 1318684 | [C][C][=N][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][=C][Branch1][C][C][S][Ring2][Ring1][=Branch1] | c17ccc2c(c1)NC(=O)CC2.Cc1nc8c(C)s1.C45=O.C68.N46.N57 |
CCN(C(=O)c1ccc(C#CCCO)cc1)C(C)C | 491665 | [C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][#C][C][C][O][C][=C][Ring1][O][C][Branch1][C][C][C] | c15ccc(C#CCCO)cc1.N234.C25=O.C4(C)C.CC3 |
CCC(C)(C)NC(=O)C(C)Oc1ccc(C(=O)OC)cc1 | 1199214 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2] | c15ccc7cc1.CCC6(C)C.C3(=O)C4C.C27=O.N36.O45.O2C |
Cc1ccc(C(=O)CCC(=O)Nc2cccc(C#N)c2)c(C)c1 | 1663784 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc5c(C)c1.c14cccc(C#N)c1.C5(=O)CCC3=O.N34 |
COc1ccc(OC)c(CCCNC(=O)Nc2c[nH]c(=O)c(C)c2)c1 | 1906463 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][C][C][C][N][C][=Branch1][C][=O][N][C][=C][NH1][C][=Branch1][C][=O][C][Branch1][C][C][=C][Ring1][Branch2][=C][Ring2][Ring1][#Branch1] | c15ccc6c9c1.c18c[nH]c(=O)c(C)c1.C9CC7.C34=O.CO5.O6C.N37.N48 |
OC(COc1cccc2[nH]ccc12)Cn1cnnc1 | 1481062 | [O][C][Branch1][S][C][O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][N][C][=N][N][=C][Ring1][Branch1] | c14cccc2[nH]ccc12.OC(C3)C5.n15cnnc1.O34 |
Cc1ccccc1Cn1c(=O)oc2ccc(N)cc21 | 214505 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][O] | n13c(=O)oc2ccc(N)cc21.Cc1ccccc14.C34 |
CCC(C)C(NC(=O)c1cc(SC)ccc1C)C(N)=O | 1204525 | [C][C][C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][S][C][=C][C][=C][Ring1][Branch2][C][C][Branch1][C][N][=O] | CCC(C)C3C(N)=O.c14cc5ccc1C.C24=O.N23.S5C |
O=C(Nc1cnc(N2CCCC2)nc1)c1ccc(F)c(F)c1 | 871329 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(F)c(F)c1.c15cnc4nc1.N14CCCC1.O=C36.N35 |
CCCN(CC1CC1)C(=O)CCc1c(C)nc2ncnn2c1C | 825990 | [C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][#Branch2][C] | c17c(C)nc2ncnn2c1C.C3(=O)CC7.CCC4.N345.C16CC1.C56 |
OCC1CN(c2ccc(Cl)cc2)C(c2cccnc2)O1 | 710493 | [O][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring2][Ring1][C] | C14CN3C5O1.c13ccc(Cl)cc1.c15cccnc1.OC4 |
O=C(NCc1cccs1)c1cnc2ccsc2c1 | 1174076 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][N][=C][C][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15cnc2ccsc2c1.c16cccs1.O=C35.N34.C46 |
COCC(C)NC(=O)C(NC(=O)c1ccccc1C)C(C)C | 480293 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C] | C2(=O)C6C(C)C.c17ccccc1C.C4C5C.C37=O.CO4.N25.N36 |
COc1cc(CCNC(=O)CN(C)S(C)(=O)=O)ccc1C | 1715960 | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring2][Ring1][C][C] | c13cc7ccc1C.C2(=O)C5.S6(C)(=O)=O.C7C4.N56C.CO3.N24 |
O=C(NCc1ccccn1)Nc1cnn(-c2ccccc2)c1 | 1177611 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | c17ccccn1.c16cnn8c1.c18ccccc1.O=C34.N35.C57.N46 |
CN(C)c1ccc(C(=O)NCc2cccnc2)cc1F | 689316 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][S][F] | c15ccc6cc1F.c17cccnc1.CN5C.C36=O.N34.C47 |
Cc1cc(Cl)ccc1Oc1ccc(S(N)(=O)=O)cc1 | 489373 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c13ccc(S(N)(=O)=O)cc1.Cc1cc(Cl)ccc12.O23 |
Cc1cc(N)c2ccnc(C(=O)Nc3c(C)cccc3C)c2c1 | 1530591 | [C][C][=C][C][Branch1][C][N][=C][C][=C][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][Ring1][P][=C][Ring2][Ring1][=Branch1] | Cc1cc(N)c2ccnc6c2c1.c15c(C)cccc1C.C46=O.N45 |
CC(NC(=O)Cn1cnc2c(cnn2C)c1=O)C1CCCO1 | 395293 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][=O][C][C][C][C][O][Ring1][Branch1] | n15cnc2c(cnn2C)c1=O.C16CCCO1.C3(=O)C5.CC46.N34 |
COc1cc(NC(=O)COC(=O)c2ccc(C)s2)cc(OC)c1 | 1774062 | [C][O][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c16cc7cc8c1.c19ccc(C)s1.C4(=O)C5.C39=O.CO6.N48.O35.O7C |
CCCCN(C)C(=O)NC1CCN(C(=O)OC)CC1 | 901731 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][#Branch2] | C17CCN5CC1.CCCC6.N36C.C34=O.C25=O.N47.O2C |
O=C(CSc1ccc2c(c1)OCCO2)NC1CCCCC1 | 78256 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | c16ccc2c(c1)OCCO2.C15CCCCC1.O=C3C4.S46.N35 |
CCC(=O)NC(Cc1ccccc1)c1nnc(N2CCCCCC2)o1 | 870315 | [C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][O][Ring1][N] | N15CCCCCC1.c17ccccc1.c16nnc5o1.CCC3=O.C46C7.N34 |
CCCS(=O)(=O)N1CCOC(c2ccccc2)C1 | 469088 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | N13CCOC4C1.CCCS3(=O)=O.c14ccccc1 |
CN(Cc1ccccc1)C(=O)CCNC(=O)N1CCCC(CO)C1 | 952821 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring1][C][O][C][Ring1][Branch2] | N14CCCC7C1.c18ccccc1.C2(=O)CC6.CN25.C34=O.C58.N36.C7O |
FC(F)(F)COCCCN1CCOc2ccccc21 | 1682664 | [F][C][Branch1][C][F][Branch1][C][F][C][O][C][C][C][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N15CCOc2ccccc21.FC(F)(F)C3.C4CC5.O34 |
CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCCCC1 | 1629252 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c15ccc6cc1.N13CCCCC1.CC4C3=O.C6(C)(C)C.C25=O.N24 |
COCCNC(=O)c1sc(NCc2ccccc2)nc1C | 600806 | [C][O][C][C][N][C][=Branch1][C][=O][C][S][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][=N][C] | c18sc7nc1C.c19ccccc1.C4C5.C38=O.CO4.N35.N67.C69 |
COc1cccc(-c2noc(C(=O)NCC(C)C)c2N)c1 | 1133809 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=N][O][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][Ring1][N][N][=C][Ring2][Ring1][Ring1] | c14cccc7c1.c17noc6c1N.C5C(C)C.C36=O.CO4.N35 |
COc1ccc(CNC(=O)c2cc(=O)c3ccccc3o2)cc1OC | 193280 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C] | c18cc(=O)c2ccccc2o1.c15ccc9cc16.C48=O.CO5.C79.N47.O6C |
Cc1nc(CN2CCc3cc(Br)ccc32)oc1C | 681000 | [C][C][N][=C][Branch2][Ring1][C][C][N][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][O][C][=Ring1][S][C] | N14CCc2cc(Br)ccc21.Cc1nc5oc1C.C45 |
Cc1cc(C(=O)Nc2ccc(-n3ccnc3C)nc2)c(C)o1 | 1234072 | [C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][C][N][=C][Ring1][N][=C][Branch1][C][C][O][Ring2][Ring1][Branch1] | Cc1cc6c(C)o1.c15ccc7nc1.n17ccnc1C.C46=O.N45 |
N#Cc1ccc(COc2ccc3c(c2)CNC3=O)cc1 | 454192 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][C] | c15ccc2c(c1)CNC2=O.N#Cc1ccc6cc1.C46.O45 |
O=C(NC1CCCOc2ccccc21)c1c[nH]c2cccc(F)c12 | 1389797 | [O][=C][Branch1][P][N][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1] | N3C1CCCOc2ccccc21.c14c[nH]c2cccc(F)c12.O=C34 |
FC(F)(F)CCc1ccccc1NCc1noc(C2CC2)n1 | 1316492 | [F][C][Branch1][C][F][Branch1][C][F][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] | c16ccccc14.FC(F)(F)CC6.c15noc7n1.C17CC1.N34.C35 |
CCN(CC)S(=O)(=O)c1csc(C(=O)NCC2CCCO2)c1 | 290404 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][=C] | S7(=O)(=O)c1csc8c1.C19CCCO1.N457.C38=O.CC4.C5C.N36.C69 |
C[S+]([O-])c1ccc(C(=O)OCCn2nc3ccccn3c2=O)cc1 | 614985 | [C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][Branch1] | n17nc2ccccn2c1=O.C[S+]([O-])c1ccc6cc1.C46=O.C5C7.O45 |
O=C(CCc1nc(-c2cccs2)no1)NCc1ccccc1F | 1802985 | [O][=C][Branch2][Ring1][Ring1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccccc1F.c15nc7no1.O=C3CC5.c17cccs1.N34.C46 |
Cc1ncsc1C(=O)N(C)c1ccc(Br)cc1F | 895854 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] | c13ccc(Br)cc1F.Cc1ncsc14.C24=O.N23C |
CCOC(=O)c1ccc(NC(=O)c2occc2C)cc1 | 292134 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][C][=C][Ring1][#C] | c18ccc6cc1.c17occc1C.C38=O.C47=O.CC5.O35.N46 |
CN(C)S(=O)(=O)NC1CCN(c2ccccc2)C1=O | 927497 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | CN(C)S(=O)(=O)N3.C13CCN4C1=O.c14ccccc1 |
O=C(Nc1ccc(F)cc1)Nc1nnc(-c2ccsc2)o1 | 691985 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=N][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][O][Ring1][#Branch2] | c16ccc(F)cc1.c15nnc7o1.c17ccsc1.O=C34.N36.N45 |
COCC(NC(=O)c1cc2c(s1)CCC2)C(N)=O | 1906915 | [C][O][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][C][Branch1][C][N][=O] | c16cc2c(s1)CCC2.C4C5C(N)=O.C36=O.CO4.N35 |
COc1cc(OC)c(NC(=O)c2cc(C(C)C)[nH]n2)cc1F | 1303071 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][NH1][N][=Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][F] | c14cc5c6cc1F.c17cc8[nH]n1.C37=O.C8(C)C.CO4.O5C.N36 |
Cc1nn(C)c(C)c1CCC(=O)NC1CCCCCC1 | 243484 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1] | Cc1nn(C)c(C)c14.C13CCCCCC1.C4CC2=O.N23 |
NC(=O)c1cccc(Cn2c(=O)oc3cc(Cl)ccc32)c1 | 1198975 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][C] | n15c(=O)oc2cc(Cl)ccc21.c14cccc6c1.NC4=O.C56 |
COc1cccc(C(=O)NCC#CCOc2cccnc2)c1 | 1399870 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][#C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c15cccc8c1.c16cccnc1.C7C#CC4.C38=O.CO5.N37.O46 |
CC(C)(C)CCC(=O)NCc1ccc2c(c1)OCCCO2 | 1181878 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c15ccc2c(c1)OCCCO2.CC(C)(C)CCC3=O.N34.C45 |
CCCCCNC(=O)c1cnc(-c2ccccc2)nc1N | 1132035 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][N] | c15cnc6nc1N.c16ccccc1.CCCCC4.C35=O.N34 |
O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCC(F)(F)F | 58455 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][N][C][C][Branch1][C][F][Branch1][C][F][F] | N15C(=O)c2ccccc2S1(=O)=O.C4C(F)(F)F.O=C3C5.N34 |
Cc1nc(SCC(=O)N2CC(=O)Nc3ccccc32)nc(C)c1C | 60476 | [C][C][=N][C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=N][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][C] | N14CC(=O)Nc2ccccc21.Cc1nc6nc(C)c1C.C5C4=O.S56 |
Cc1cc(CNC(=O)c2cc(C3CC3)nc3ccccc23)on1 | 891115 | [C][C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][O][N][=Ring2][Ring1][=Branch1] | c16cc8nc2ccccc12.Cc1cc7on1.C46=O.C18CC1.C57.N45 |
O=C(CCC1Cc2ccccc2NC1=O)OCc1ccc(F)cc1 | 759114 | [O][=C][Branch2][Ring1][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C15Cc2ccccc2NC1=O.c16ccc(F)cc1.O=C3CC5.O34.C46 |
CC(C)(C)OC(=O)Nc1ccc(OCC2CCCO2)cc1 | 139485 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=N] | c18ccc7cc1.C19CCCO1.CC5(C)C.C34=O.O35.N48.O67.C69 |
CC(NC(=O)Cc1ccc[nH]1)C(=O)N1CCCCC1C | 1376742 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C] | N13CCCCC1C.CC4C3=O.c15ccc[nH]1.C2(=O)C5.N24 |
COc1nn(C)cc1-c1nnc(SCc2ccccc2F)n1C | 230198 | [C][O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring1][=C][C] | c13nn(C)cc17.c17nnc6n1C.c15ccccc1F.CO3.S46.C45 |
CCn1ccnc1SCC(=O)c1[nH]c(C)c(C(C)=O)c1C | 218568 | [C][C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Ring1][=Branch2][C] | c13[nH]c(C)c4c1C.n15ccnc16.C2C3=O.C4(C)=O.CC5.S26 |
COc1ccc2c(c1)nc(-c1ccc(F)cc1)n2CCO | 1105432 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][=N][C][C][O] | c13ccc2c(c1)nc5n24.c15ccc(F)cc1.C4CO.CO3 |
Cc1nnc(SCC(=O)Nc2cc(F)ccc2C)o1 | 820770 | [C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][O][Ring2][Ring1][C] | c15cc(F)ccc1C.Cc1nnc6o1.C4C3=O.S46.N35 |
CCc1nnc2n1CCN(C(=O)C1CC(=O)N(Cc3ccco3)C1)C2 | 1688717 | [C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N][C][Ring2][Ring1][Ring2] | c17nnc2n1CCN4C2.C15CC(=O)N6C1.c18ccco1.C45=O.CC7.C68 |
CC(C)NC(=O)CNc1nc2sc3c(c2c(=O)n1C)CCCC3 | 558910 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][S][C][=C][Branch1][N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][C][C][Ring1][O] | c17nc2sc3c(c2c(=O)n1C)CCCC3.C4(=O)C6.CC5C.N45.N67 |
CCOc1ccc(NC(=O)c2ccc(=O)oc2)cc1CO | 501870 | [C][C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1][C][=C][Ring1][S][C][O] | c15ccc6cc18.c17ccc(=O)oc1.C37=O.CC4.O45.N36.C8O |
CC(=O)N1CCc2nc(C)nc(N3CCCCCC3)c2C1 | 86765 | [C][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][C][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][=C][C][Ring2][Ring1][C] | N14CCc2nc(C)nc5c2C1.N15CCCCCC1.CC4=O |
Cc1ccc(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1Cl | 1074671 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][Cl] | Cc1ccc(S4(=O)=O)cc1Cl.c15ccc2[nH]c(=O)[nH]c2c1.N45 |
CC(NC(C)c1ccccc1F)C(=O)Nc1sccc1C(N)=O | 393363 | [C][C][Branch1][#C][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][Branch1][C][N][=O] | c17ccccc1F.c15sccc16.CC3C2=O.C47C.C6(N)=O.N34.N25 |
Cc1nnnn1C(c1ccccc1)c1ccc(Cl)cc1 | 1675774 | [C][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc(Cl)cc1.Cc1nnnn12.c13ccccc1.C234 |
O=C(c1ccco1)N1CCSc2nnc(COc3ccccc3)n21 | 455370 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][S][C][=N][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][Ring1][P] | O=C6N1CCSc2nnc7n21.c15ccccc1.c16ccco1.C47.O45 |
CNc1nn(-c2ccc(OC)cc2)c2c1C(=O)CCC2 | 203133 | [C][N][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring1][=N][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1] | c14nn5c2c1C(=O)CCC2.c15ccc3cc1.CN4.O3C |
CN(CCOc1cccc(Cl)c1)C(=O)c1ccc2c(c1)OCO2 | 347098 | [C][N][Branch1][#C][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.c15cccc(Cl)c1.CN36.C6C4.C37=O.O45 |
CNC(=O)NCC(=O)NC(C)c1ccccc1Br | 1335605 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c17ccccc1Br.C5C4=O.C23=O.C67C.CN2.N35.N46 |
Cc1cccc(NC(=O)Cn2nnc3ccccc3c2=O)c1C | 81678 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][Branch1][C] | n16nnc2ccccc2c1=O.Cc1cccc5c1C.C4(=O)C6.N45 |
COCC(C)NC(=O)c1nc(C)n(-c2ccc(F)cc2)n1 | 814583 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][=N] | c16nc(C)n7n1.c17ccc(F)cc1.C4C5C.C36=O.CO4.N35 |
CN(Cc1cccc2c1OCCCO2)C(C(N)=O)c1cccc(F)c1 | 1744310 | [C][N][Branch1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][#Branch1][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15cccc2c1OCCCO2.c16cccc(F)c1.C46C(N)=O.CN34.C35 |
Cc1cccc(OCc2cc(=O)n3cc(C)sc3n2)c1 | 1799170 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][O][C][C][=C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][S][C][Ring1][=Branch1][=N][Ring1][O][=C][Ring2][Ring1][Ring1] | c16cc(=O)n2cc(C)sc2n1.Cc1cccc5c1.O45.C46 |
O=C(OCCCc1cccnc1)c1cccc(N2CCOC2=O)c1 | 1718550 | [O][=C][Branch1][=N][O][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][N] | c15cccc7c1.c16cccnc1.N17CCOC1=O.C4CC6.O=C35.O34 |
N#Cc1cccnc1NCc1cccc(OCC2CCCO2)c1 | 731399 | [N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][=N] | N#Cc1cccnc16.c18cccc4c1.C17CCCO1.N56.C58.O34.C37 |
COc1ccc2c(c1)OCC(C(=O)N=c1[nH]ccn1CC(C)C)C2 | 860341 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][=C][NH1][C][=C][N][Ring1][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Ring1] | c13ccc2c(c1)OCC4C2.C4(=O)N=c1[nH]ccn15.C5C(C)C.CO3 |
COc1ccc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)cc1 | 24746 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring1][S][C][=C][Ring2][Ring1][#Branch1] | n16c(N)c(C#N)c2nc3ccccc3nc21.c15ccc7cc1.CO5.C67 |
Cc1nn2ccccc2c1C(=O)NCC(=O)NCc1cccs1 | 1171997 | [C][C][=N][N][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1] | Cc1nn2ccccc2c17.c18cccs1.C5C4=O.C37=O.N35.N46.C68 |
COc1ccc(CNC(=O)CCc2ccccc2N)cc1OC | 325938 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc7cc15.c18ccccc1N.C3(=O)CC8.CO4.C67.N36.O5C |
Cc1nsc(N2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1 | 1309352 | [C][C][=N][S][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][P][=N][Ring2][Ring1][=Branch1] | c17c(F)cccc1F.N16CCN4CC1.Cc1nsc6n1.C45=O.N57 |
CCn1cnnc1-c1ccc(C(=O)Nc2ccc3c(c2)COC3)cc1 | 1741035 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c15ccc2c(c1)COC2.c18ccc6cc1.n17cnnc18.C46=O.CC7.N45 |
Cc1ccc(C(C)(O)CNC(=O)NCc2ccc(C)s2)o1 | 1213157 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][O][Ring2][Ring1][Ring2] | Cc1ccc7o1.c18ccc(C)s1.C7(C)(O)C5.C34=O.N35.N46.C68 |
O=C(Nc1ccc2c(c1)COC2)C1(c2cccc(F)c2)CC1 | 1421545 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | c14ccc2c(c1)COC2.c16cccc(F)c1.C156CC1.O=C35.N34 |
N#Cc1ccc(-c2cccs2)n(CC2CCCO2)c1=O | 1250506 | [N][#C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][Ring1][P][=O] | N#Cc1ccc5n3c1=O.c15cccs1.C14CCCO1.C34 |
COc1ccc(NC(=O)C(C)c2nc(CO)cs2)cc1Cl | 794444 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=N][C][Branch1][Ring1][C][O][=C][S][Ring1][#Branch1][C][=C][Ring2][Ring1][C][Cl] | c14ccc5cc1Cl.c16nc7cs1.C3(=O)C6C.CO4.N35.C7O |
CCC1c2ccsc2CCN1Cc1cn2c(C)cc(C)nc2n1 | 910028 | [C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][C][=C][N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][C][Ring1][Branch2][=N][Ring1][O] | CCC1c2ccsc2CCN13.c14cn2c(C)cc(C)nc2n1.C34 |
CC(=O)c1ccc(OCC(=O)N2CCCC2c2ccccc2)cc1 | 528753 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c16ccc5cc1.N13CCCC17.c17ccccc1.C4C3=O.CC6=O.O45 |
CCN(CC(=O)OC)C(=O)COc1ccccc1N | 571768 | [C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | c15ccccc1N.C7C2=O.C3(=O)C4.N367.CC6.O2C.O45 |
COC(=O)CS(=O)(=O)NC(C)c1cccc(Br)c1 | 1662503 | [C][O][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | C2(=O)CS4(=O)=O.c15cccc(Br)c1.C35C.CO2.N34 |
O=c1[nH]cnc2c1cnn2Cc1ccccc1Cl | 250310 | [O][=C][NH1][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | O=c1[nH]cnc2c1cnn23.c14ccccc1Cl.C34 |
COC(=O)c1ccc(CSc2nnnn2C(C)(C)C)cc1 | 401034 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][P] | c15ccc7cc1.c18nnnn16.C6(C)(C)C.C35=O.CO3.C47.S48 |
CCOC(=O)c1nc(NCc2ccccc2C)c2c(C)noc2n1 | 864434 | [C][C][O][C][=Branch1][C][=O][C][=N][C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][C][=N][O][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | c17nc6c2c(C)noc2n1.c18ccccc1C.C37=O.CC4.O34.N56.C58 |
CC(C)c1ccccc1NC(=O)CC1NCCc2ccccc21 | 559261 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | C3(=O)CC1NCCc2ccccc21.c15ccccc14.CC5C.N34 |
Cc1ccccc1Oc1ncccc1NC(=O)N(C)C(C)CC#N | 1459075 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][#N] | Cc1ccccc15.c14ncccc17.C6(C)CC#N.C23=O.N36C.O45.N27 |
CCC(CC)CN(CC)C(=O)c1cnc(C2CCCO2)s1 | 1346740 | [C][C][C][Branch1][Ring1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2] | CCC(C4)CC.c16cnc7s1.C17CCCO1.N345.C36=O.C5C |
COC(=O)C1CN(C2CCN(c3c(F)cccc3F)C2=O)CCO1 | 1312445 | [C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][=N][=O][C][C][O][Ring2][Ring1][Ring2] | c17c(F)cccc1F.C16CN5CCO1.C15CCN7C1=O.C46=O.CO4 |
CC(C)(C)C(=O)NCC(=O)N1CCCC1c1ccsc1 | 519146 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=C][S][C][=Ring1][Branch1] | CC(C)(C)C2=O.N13CCCC15.c15ccsc1.C4C3=O.N24 |
COC(=O)CC1CCCCN1C(=O)c1ccccc1Cl | 1640123 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | C15CCCCN13.c14ccccc1Cl.C2(=O)C5.C34=O.CO2 |
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