SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COC(=O)c1nnn(CC(=O)Nc2ccccc2F)c1C(=O)OC | 28921 | [C][O][C][=Branch1][C][=O][C][N][=N][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][S][C][=Branch1][C][=O][O][C] | c17nnn9c18.c16ccccc1F.C9C5=O.C37=O.C48=O.CO3.N56.O4C |
Cc1ccn2c(=NC(=O)CN3C(=O)CCc4ccccc43)[nH]nc2c1 | 1307901 | [C][C][C][=C][N][C][=Branch2][Ring1][Branch2][=N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][NH1][N][=C][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2] | Cc1ccn2c(=NC(=O)CN3C(=O)CCc4ccccc43)[nH]nc2c1 |
CC(C)(C)OCC(O)CNc1cccc(F)c1C#N | 496154 | [C][C][Branch1][C][C][Branch1][C][C][O][C][C][Branch1][C][O][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][#N] | c15cccc(F)c1C#N.C3C(O)C4.CC2(C)C.O23.N45 |
CC(C)C(NC(=O)c1ccc(CN2CCOCC2)cc1)C(C)C | 314889 | [C][C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][Branch1][C][C][C] | CC(C)C4C(C)C.c16ccc7cc1.N15CCOCC1.C36=O.N34.C57 |
N#Cc1ccccc1C(=O)Nc1ccc(Oc2cccnc2)nc1 | 1910344 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N] | N#Cc1ccccc17.c16ccc4nc1.c15cccnc1.C37=O.N36.O45 |
CC1CN(c2ccccc2)CCN1C(=O)Nc1nncs1 | 1668519 | [C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1] | CC1CN6CCN13.c16ccccc1.c15nncs1.C34=O.N45 |
CC1CN(C(=O)COc2cccc(S(C)(=O)=O)c2)CCO1 | 534482 | [C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][C][O][Ring2][Ring1][Ring2] | c15cccc(S(C)(=O)=O)c1.CC1CN3CCO1.C3(=O)C4.O45 |
Cc1ccc(NC(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)c(F)c1 | 1207524 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][NH1][C][Ring1][O][=O][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1] | c15c(C)nc6[nH]c1=O.Cc1ccc4c(F)c1.C6(C)(C)C.C35=O.N34 |
Cc1noc(COC2CCCN(C(=O)NC3CCCCC3)C2)n1 | 1574379 | [C][C][=N][O][C][Branch2][Ring1][#Branch2][C][O][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#C][=N][Ring2][Ring1][=Branch1] | C17CCCN4C1.Cc1noc9n1.C18CCCCC1.C45=O.C69.O67.N58 |
Cc1cccc(NC(=O)c2c[nH]nc2-c2ccc(Cl)cc2)n1 | 440835 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | Cc1cccc4n1.c16ccc(Cl)cc1.c15c[nH]nc16.C35=O.N34 |
NC(=O)CCc1cccc(C2CCN(c3ncccn3)CC2)n1 | 1026426 | [N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=N][Ring2][Ring1][C] | c15cccc6n1.C16CCN4CC1.c14ncccn1.NC(=O)CC5 |
CCCC(=O)N1CCC(C(=O)NCC(=O)N2CCCCC2)CC1 | 1844936 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | N13CCC7CC1.N15CCCCC1.CCCC3=O.C6C5=O.C47=O.N46 |
O=C(CS(=O)(=O)c1ccc2ccccc2c1)N1CCCCCC1 | 24320 | [O][=C][Branch2][Ring1][#Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1] | O=C3CS(=O)(=O)c1ccc2ccccc2c1.N13CCCCCC1 |
O=C(CCc1ccccc1F)Nc1ccc(CC(=O)NC2CC2)cc1 | 1499770 | [O][=C][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][C][=C][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N] | c17ccccc1F.c15ccc8cc1.O=C3CC7.C8C4=O.C16CC1.N35.N46 |
CCc1c(C)nc(N2CCN(C(=O)N3CCCCC3)CC2)[nH]c1=O | 1771755 | [C][C][C][=C][Branch1][C][C][N][=C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C][NH1][C][Ring2][Ring1][Branch1][=O] | c17c(C)nc6[nH]c1=O.N16CCN4CC1.N15CCCCC1.C45=O.CC7 |
Clc1ccc(OCc2nc3n(n2)CCCCC3)cc1 | 1806080 | [Cl][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c16nc2n(n1)CCCCC2.Clc1ccc5cc1.O45.C46 |
O=C(CCSc1ccccc1)N(CC1CCCO1)c1ccncc1 | 1063001 | [O][=C][Branch1][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c17ccccc1.c15ccncc1.O=C2CC4.C16CCCO1.N235.S47.C36 |
Cc1noc(C)c1CNc1ccc(F)c(N2CCCS2(=O)=O)c1 | 1351958 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][Ring1][=C] | c14ccc(F)c5c1.Cc1noc(C)c16.N15CCCS1(=O)=O.C36.N34 |
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cc1ccc(O)cc1 | 1534355 | [C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c16nc2ccccc2c(=O)[nH]1.c17ccc(O)cc1.C3(=O)C7.N345.CC4.C56 |
CCc1nc2cc(OC)cc(Br)c2o1 | 1806836 | [C][C][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][O][Ring1][N] | c14nc2cc3cc(Br)c2o1.CC4.O3C |
Cc1ccnc(NC(=O)c2cc3c(cc2O)OCO3)c1 | 644010 | [C][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][O][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | c16cc2c(cc1O)OCO2.Cc1ccnc5c1.C46=O.N45 |
Cc1cc(C)c(C(=O)N2CCN(Cc3ccccc3)CC2C)c(=O)[nH]1 | 1894383 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2] | Cc1cc(C)c6c(=O)[nH]1.N14CCN5CC1C.c17ccccc1.C46=O.C57 |
Cc1c(C(=O)NCc2cn[nH]c2)sc2nc[nH]c(=O)c12 | 499067 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][=N][NH1][C][=Ring1][Branch1][S][C][N][=C][NH1][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][=Ring1][#Branch1] | Cc1c5sc2nc[nH]c(=O)c12.c16cn[nH]c1.C35=O.N34.C46 |
Cc1cccc(C2CCCN2C(=O)CN(C)c2cnccn2)c1 | 766793 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | Cc1cccc6c1.C16CCCN13.c15cnccn1.C3(=O)C4.N45C |
Cn1cc(CCNC(=O)N(Cc2ccccc2)CC2CCC2)cn1 | 785400 | [C][N][C][=C][Branch2][Ring1][O][C][C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Ring2][C][=N][Ring2][Ring1][#Branch1] | Cn1cc9cn1.c1%10ccccc1.C18CCC1.C9C5.C34=O.N467.N35.C6%10.C78 |
COCc1cccc(C(=O)N(C)C(C)c2ccccc2F)c1 | 606533 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Ring1] | c17cccc6c1.c18ccccc1F.C36=O.N35C.C58C.CO4.C47 |
CC(NC(=O)c1ccc(CNC(N)=O)cc1)c1ccc(C#N)cc1 | 386890 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][N][C][Branch1][C][N][=O][C][=C][Ring1][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c17ccc(C#N)cc1.c16ccc8cc1.CC47.C26=O.C3(N)=O.N24.C58.N35 |
Cc1noc(CC2COCC3CN(C(=O)c4ccco4)CC23)n1 | 1489362 | [C][C][=N][O][C][Branch2][Ring1][N][C][C][C][O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][S][Ring1][N][=N][Ring2][Ring1][=Branch1] | C18COCC2CN5CC12.Cc1noc7n1.c16ccco1.C56=O.C78 |
CC(O)(CCc1ccccc1)CNC(=O)NCc1ccc(F)cc1 | 836322 | [C][C][Branch1][C][O][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | CC(O)(C4)CC6.c17ccc(F)cc1.c16ccccc1.C23=O.N24.N35.C57 |
COc1cc(C)ccc1OCC(=O)Nc1c(C)cccc1C | 93749 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] | c14cc(C)ccc15.c16c(C)cccc1C.C3C2=O.CO4.O35.N26 |
CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(F)cc1F | 1828320 | [C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | S4(=O)(=O)c1ccccc1.c15ccc(F)cc1F.CC3C2=O.N34.N25 |
CC(C)C(=O)N(C)Cc1nccn1Cc1ccccc1F | 137883 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccccc1F.c15nccn14.CC(C)C2=O.N23C.C35.C46 |
COc1ccc2c(c1OC)C(=O)N(c1ccccn1)C2 | 1764272 | [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][#C] | c13ccc2c(c14)C(=O)N5C2.c15ccccn1.CO3.O4C |
CCOC(=O)c1noc(C)c1CSc1nc(C)cc(C)c1C#N | 255437 | [C][C][O][C][=Branch1][C][=O][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][#N] | c17nc(C)cc(C)c1C#N.c15noc(C)c16.C25=O.CC3.O23.C46.S47 |
CC(C)COC(=O)c1ccc(-n2cnc3ccccc32)nc1 | 1431395 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][=C][Ring1][#C] | n17cnc2ccccc21.c16ccc7nc1.CC(C)C5.C46=O.O45 |
Cc1ccc(NC(=O)NC(C(N)=O)C(C)(C)C)cc1-c1ncco1 | 1735925 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C][C][=N][C][=C][O][Ring1][Branch1] | Cc1ccc5cc16.C4(C(N)=O)C(C)(C)C.c16ncco1.C23=O.N25.N34 |
CC(Oc1ccccc1Cl)C(=O)N1CCC(C(N)=O)CC1 | 1785752 | [C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2] | c14ccccc1Cl.N12CCC5CC1.CC3C2=O.C5(N)=O.O34 |
CN1C(=O)Cc2cc(NC(=O)COc3ccc(F)cc3)ccc21 | 291801 | [C][N][C][=Branch1][C][=O][C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1] | CN1C(=O)Cc2cc7ccc21.c16ccc(F)cc1.C4(=O)C5.N47.O56 |
CCOc1ccc(Br)cc1C(=O)N1CCCC1 | 136940 | [C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c14ccc(Br)cc15.N12CCCC1.C25=O.CC3.O34 |
CCc1onc(C)c1NC(=O)NC(C)CNc1ccccc1 | 1327466 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18onc(C)c16.c17ccccc1.C4(C)C5.C23=O.CC8.N26.N34.N57 |
COc1ccc(OC)c(C(=O)N2CCCC2C(=O)N(C)C)c1 | 984482 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring2][Ring1][Ring2] | c15ccc6c8c1.N13CCCC17.C38=O.C47=O.N4(C)C.CO5.O6C |
Cc1cc(C)nc(N(C)CCOc2ccccc2F)n1 | 1544443 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][P][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring2][Ring1][Ring1] | Cc1cc(C)nc6n1.c14ccccc1F.N56C.C5C3.O34 |
COc1ccc(NC(=O)C2=NC=C(c3csc(C)n3)C2)c(OC)c1 | 861308 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring1][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | C4(=O)C1=NC=C(c2csc(C)n2)C1.c15ccc7c6c1.CO5.N47.O6C |
C=CCN(Cc1cccs1)C(=O)c1cc(F)cc(F)c1 | 827611 | [C][=C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c15cc(F)cc(F)c1.c16cccs1.C=CC3.N234.C25=O.C46 |
COc1ccc(OC)c(C(=O)N(C)Cc2nnc3ccccn23)c1 | 969624 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c19nnc2ccccn12.c15ccc6c8c1.C48=O.N47C.CO5.O6C.C79 |
Cc1cc(NC(=O)c2ccc(S(N)(=O)=O)o2)c2ncccc2c1 | 1431798 | [C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][O][Ring1][=Branch2][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | Cc1cc4c2ncccc2c1.c15ccc(S(N)(=O)=O)o1.C35=O.N34 |
CC(=O)c1ccc(NC(=O)C2CCCN2C(=O)C2CC2)cc1C | 1327661 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1][C] | c18ccc5cc1C.C16CCCN14.CC8=O.C36=O.C47=O.C17CC1.N35 |
CCC(NC(=O)c1cnc(-c2cccnc2)nc1)c1ccc(F)cc1 | 1555604 | [C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15cnc7nc1.c16ccc(F)cc1.c17cccnc1.CCC46.C35=O.N34 |
O=S(=O)(NCCOCC1CC1)c1cncc(Cl)c1 | 1747421 | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][O][C][C][C][C][Ring1][Ring1][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | O=S5(=O)c1cncc(Cl)c1.C4C2.C16CC1.N45.O23.C36 |
CCN(CC(C)C#N)C(=O)c1cn2c(C)cccc2n1 | 665825 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=C][N][C][Branch1][C][C][=C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2] | c16cn2c(C)cccc2n1.C5C(C)C#N.N345.C36=O.CC4 |
COc1ccc(CC2(CCC(=O)NC(C)(C)C)CCC(=O)N2)cc1 | 1615100 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | c14ccc8cc1.C167CCC(=O)N1.C7CC3=O.C5(C)(C)C.CO4.C68.N35 |
CC(C)N1CC(C(=O)Oc2cccc(C(N)=O)c2)CC1=O | 1665402 | [C][C][Branch1][C][C][N][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][C][Ring1][P][=O] | N17CC5CC1=O.c14cccc6c1.CC7C.C35=O.C6(N)=O.O34 |
CC(=O)Nc1ccc(C)c(NC(=O)c2cn(C)nc2C(C)(C)C)c1 | 1436990 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2] | c15ccc(C)c6c1.c17cn(C)nc18.C8(C)(C)C.CC3=O.C47=O.N35.N46 |
Cc1csc(CN(C)C(=O)Cc2c[nH]c3c(C)cccc23)n1 | 1182381 | [C][C][=C][S][C][Branch2][Ring1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | c17c[nH]c2c(C)cccc12.Cc1csc6n1.C4(=O)C7.N45C.C56 |
CC(=O)Nc1c(-c2ccc3ccccc3c2)nc2ccccn12 | 33942 | [C][C][=Branch1][C][=O][N][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][=C][C][=C][C][=C][N][Ring2][Ring1][Ring1][Ring1][=Branch1] | c15c6nc2ccccn12.c16ccc2ccccc2c1.CC4=O.N45 |
CNC(=O)c1cccc(NCCn2nc3ccccn3c2=O)c1C | 1222303 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][N][C][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][=C][Ring2][Ring1][Ring1][C] | n18nc2ccccn2c1=O.c17cccc6c1C.C47=O.C5C8.CN4.N56 |
COC(=O)C(C)C(NCc1ccon1)c1ccccc1 | 1338625 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][Branch1][#Branch2][N][C][C][C][=C][O][N][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)C(C)C36.c16ccccc1.c15ccon1.CO2.N34.C45 |
COCC(NC(=O)c1ccc([S+]([O-])C(C)C)cc1)C(N)=O | 1731778 | [C][O][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][S+1][Branch1][C][O-1][C][Branch1][C][C][C][C][=C][Ring1][O][C][Branch1][C][N][=O] | c15ccc([S+]([O-])C(C)C)cc1.C3C4C(N)=O.C25=O.CO3.N24 |
CCN(CC1CCOC1)C(=O)c1ccc(N)c(C)c1 | 494911 | [C][C][N][Branch1][=Branch2][C][C][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2] | c15ccc(N)c(C)c1.C16CCOC1.N234.C25=O.CC3.C46 |
Cn1cc2ccc(NC(=O)c3cnn4c3OCCC4)cc2n1 | 1394656 | [C][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][O][C][C][C][Ring1][=Branch1][=C][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch1] | Cn1cc2ccc6cc2n1.c17cnn2c1OCCC2.C57=O.N56 |
Cn1cc(CC(=O)N2CCOCC2)c2cccnc21 | 858310 | [C][N][C][=C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][C] | Cn1cc4c2cccnc21.N13CCOCC1.C4C3=O |
CCNc1nc(OCC)c(C#N)c(-c2cccnc2)c1C#N | 432158 | [C][C][N][C][=N][C][Branch1][Ring2][O][C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][P][C][#N] | c16nc4c(C#N)c7c1C#N.c17cccnc1.CC5.N56.O34.C3C |
O=C(CN1CCNc2cc(Cl)ccc21)N1CCOCC1 | 1884788 | [O][=C][Branch2][Ring1][Ring1][C][N][C][C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1] | N14CCNc2cc(Cl)ccc21.N13CCOCC1.O=C3C4 |
Cn1cc(S(=O)(=O)NCCNC(=O)c2ccc(Cl)cc2)cn1 | 1224193 | [C][N][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][Branch1] | Cn1cc(S6(=O)=O)cn1.c17ccc(Cl)cc1.C4C5.C37=O.N46.N35 |
CC(=O)N1CCc2ccccc2C1CC(=O)NC(C)C(C)(C)C | 952946 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C] | N13CCc2ccccc2C1CC4=O.C5(C)C(C)(C)C.CC3=O.N45 |
CNC(=O)c1ccc(OC)c(NCC(=O)NCc2cccs2)c1 | 1581289 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][S][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | c19ccc5c8c1.c1%10cccs1.C6C4=O.C39=O.CN3.O5C.N68.N47.C7%10 |
CC(=O)Nc1ccc(F)c(C(=O)N(CCO)CCc2ccccc2)c1 | 1218144 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c17ccc(F)c8c1.c19ccccc1.CC3=O.C48=O.N456.C5CO.C6C9.N37 |
CCOCCC(=O)Nc1ncn(CC(=O)N2CCCCCC2)n1 | 1127238 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][N][=C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][N][=Ring1][#C] | N14CCCCCC1.c17ncn8n1.C6CC3=O.C8C4=O.CC5.O56.N37 |
Cc1csc(C2CCN(C(=O)N3C(C)CCCC3C)CC2)n1 | 1429817 | [C][C][=C][S][C][Branch2][Ring1][O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C][C][C][Ring1][S][=N][Ring2][Ring1][Branch1] | N15C(C)CCCC1C.C16CCN4CC1.Cc1csc6n1.C45=O |
CN(CCOc1cccc(Cl)c1)Cc1cc(=O)n(C)c(=O)n1C | 773402 | [C][N][Branch1][#C][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | c16cc(=O)n(C)c(=O)n1C.c13cccc(Cl)c1.CN45.C4C2.O23.C56 |
Cc1ccc(O)c(C(=O)NCc2cccc(OCC(=O)N(C)C)c2)c1 | 621790 | [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][N][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][=N][=C][Ring2][Ring1][Branch2] | Cc1ccc(O)c8c1.c19cccc6c1.C5C4=O.C38=O.N4(C)C.N37.C79.O56 |
CCS(=O)(=O)N1CCN(C(=O)c2ccc(C)cc2O)CC1 | 730156 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][C][Ring1][S] | c15ccc(C)cc1O.N14CCN3CC1.CCS4(=O)=O.C35=O |
CC(C)CNC(=O)NCc1ccc(OCC(F)(F)F)cc1 | 756521 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][N] | c18ccc5cc1.C4C(F)(F)F.CC(C)C6.C23=O.N26.N37.C78.O45 |
Cc1ccccc1C(C)NC(=O)Nc1cnn(CC(=O)N(C)C)c1 | 1698168 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Ring1][O] | Cc1ccccc18.c16cnn7c1.C7C4=O.C58C.C23=O.N4(C)C.N25.N36 |
Cc1ccc(C#N)cc1NC(=O)Cn1c(C)csc1=O | 1836748 | [C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][S][C][Ring1][=Branch1][=O] | Cc1ccc(C#N)cc13.n14c(C)csc1=O.C2(=O)C4.N23 |
CCC(Sc1nc2cc(C)ccc2[nH]1)C(=O)Nc1cc(C)on1 | 1781761 | [C][C][C][Branch2][Ring1][C][S][C][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | c16nc2cc(C)ccc2[nH]1.CCC4C3=O.c15cc(C)on1.S46.N35 |
Cc1ccnc(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)n1 | 1628591 | [C][C][=C][C][=N][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][=Branch1] | Cc1ccnc4n1.n15nc6cc17.C3(=O)C5.C6(F)(F)F.C17CC1.N34 |
Cc1ccc(Cn2cc(NC(=O)c3ccncc3)cn2)cc1 | 395645 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc8cc1.n17cc5cn1.c16ccncc1.C46=O.C78.N45 |
CCNC(=O)CN(CC)C(=O)c1cc(Cl)ccc1OC(C)C | 777647 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][C] | c19cc(Cl)ccc15.C2(=O)C7.N378.C39=O.C4(C)C.CC6.N26.C8C.O45 |
Cc1c(CCNS(=O)(=O)Cc2ccc(F)c(Cl)c2)cnn1C | 1464981 | [C][C][=C][Branch2][Ring1][#Branch2][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=N][N][Ring2][Ring1][Ring2][C] | c16ccc(F)c(Cl)c1.Cc1c5cnn1C.S4(=O)(=O)C6.C5C3.N34 |
Cc1cccc(C)c1OCC(=O)NCc1ccccc1 | 7340 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cccc(C)c14.c16ccccc1.C3C2=O.O34.N25.C56 |
Cc1nc(CNc2c(C)cccc2OC(F)F)cs1 | 1289257 | [C][C][=N][C][Branch2][Ring1][Ring2][C][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][F][F][=C][S][Ring2][Ring1][C] | c15c3cccc1C.Cc1nc6cs1.O3C(F)F.C46.N45 |
Cc1c(C(=O)NC(C)C)[nH]c2c1C(=O)CC(C)(C)C2 | 249844 | [C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][NH1][C][=C][Ring1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2] | Cc1c5[nH]c2c1C(=O)CC(C)(C)C2.C35=O.C4(C)C.N34 |
O=C(Cc1cccs1)Nc1cccc(C(=O)NC2CC2)c1 | 192786 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N] | c15cccc7c1.c18cccs1.O=C3C8.C47=O.C16CC1.N35.N46 |
CCOc1ccc(C(C#N)NCC(F)(F)F)cc1 | 496988 | [C][C][O][C][=C][C][=C][Branch1][S][C][Branch1][Ring1][C][#N][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#C] | c13ccc6cc1.C5C(F)(F)F.C46C#N.CC2.O23.N45 |
CCOCCNC(=O)N(C)Cc1ccccc1N1CCCC1 | 999454 | [C][C][O][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] | c19ccccc18.N18CCCC1.C5C6.C23=O.N37C.CC4.O45.N26.C79 |
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccccc1C#N)O2 | 1822722 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][O][Ring2][Ring1][Ring2] | Cc1ccc2c(c1)NC(=O)C5(C)O2.c14ccccc1C#N.C35=O.N34 |
CC(=O)c1cc(C)cc(CNC(=O)OC(C)(C)C)n1 | 1475720 | [C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][S] | c16cc(C)cc7n1.C4(C)(C)C.CC6=O.C23=O.C57.N35.O24 |
Cc1ccn2c(=NC(=O)C(C)OC3CCCC(C)C3)[nH]nc2c1 | 1307920 | [C][C][C][=C][N][C][=Branch2][Ring1][=Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][NH1][N][=C][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] | Cc1ccn2c(=NC(=O)C4C)[nH]nc2c1.C15CCCC(C)C1.O45 |
Cn1ccnc1-c1nc2c([nH]1)CC(C)(C)CNC2=O | 1452080 | [C][N][C][=C][N][=C][Ring1][Branch1][C][=N][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][N][C][Ring1][#Branch2][=O] | c13nc2c([nH]1)CC(C)(C)CNC2=O.Cn1ccnc13 |
Cc1cc(C(=O)NC(C)C2CC2)c(C)n1Cc1cccs1 | 829956 | [C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][Ring1][=C][Branch1][C][C][N][Ring1][=C][C][C][=C][C][=C][S][Ring1][Branch1] | Cc1cc5c(C)n16.c17cccs1.C35=O.C48C.C18CC1.N34.C67 |
CC(C)(CNC(=O)CCCc1cc(F)ccc1F)C(N)=O | 1383902 | [C][C][Branch1][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][Branch1][C][N][=O] | c14cc(F)ccc1F.CC(C)(C3)C(N)=O.C2(=O)CCC4.N23 |
Cc1cnc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)cn1 | 74033 | [C][C][=C][N][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][Ring2][Ring1][Branch1] | c16ccc(C)c(F)c1.Cc1cnc7cn1.C5C4=O.C37=O.O35.N46 |
COc1ccc(C(=O)NCc2ccccc2F)c(OC)c1 | 267611 | [C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c14ccc7c5c1.c18ccccc1F.C37=O.CO4.N36.C68.O5C |
Cc1nn(C)c(C)c1CCNC(=O)NC1CCc2cc(F)ccc21 | 1575553 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N4C1CCc2cc(F)ccc21.Cc1nn(C)c(C)c16.C6C5.C34=O.N35 |
CCn1c(C)cc(C(=O)NC(C)c2ccc(C)o2)c1C | 615922 | [C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][Ring1][P][C] | n16c(C)cc5c1C.c17ccc(C)o1.C35=O.C47C.CC6.N34 |
Cn1ncc2c(N3CC(n4cccn4)C3)nc(-c3cccnc3)nc21 | 1009031 | [C][N][N][=C][C][=C][Branch1][S][N][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][=Branch2][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2] | Cn1ncc2c5nc7nc21.c17cccnc1.N15CC6C1.n16cccn1 |
CCCNC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 | 1776130 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc2c(c1)CCN25.S5(=O)(=O)c1ccccc1.CCC4.C36=O.N34 |
Cc1nc(COc2ccccc2)sc1C(=O)NCc1ccccn1 | 331681 | [C][C][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1nc8sc17.c15ccccc1.c19ccccn1.C37=O.C48.O45.N36.C69 |
CCc1ccc(C(=O)CCC(=O)N(C)C(C)c2ccco2)cc1 | 990420 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | c17ccc5cc1.C5(=O)CCC3=O.c16ccco1.N34C.C46C.CC7 |
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