SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCOC(=O)CNS(=O)(=O)c1ccc(C)cc1Br | 492360 | [C][C][O][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Br] | S5(=O)(=O)c1ccc(C)cc1Br.C2(=O)C4.CC3.O23.N45 |
CCN(Cc1nc2ccc(OC)cc2[nH]1)c1ccccc1 | 1065971 | [C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][NH1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nc2ccc3cc2[nH]1.c16ccccc1.N456.CC4.C57.O3C |
COc1cc(OC)c(CCC(=O)N2CCc3ccccc32)cc1N | 807366 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1][N] | c15cc6c7cc1N.N14CCc2ccccc21.C7CC4=O.CO5.O6C |
COc1cc2c(=O)[nH]c(-c3cccs3)nc2c(OC)c1OC | 612283 | [C][O][C][=C][C][C][=Branch1][C][=O][NH1][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring1][N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C] | c14cc2c(=O)[nH]c7nc2c5c16.c17cccs1.CO4.O5C.O6C |
Cc1noc(COCC(=O)Nc2cnccc2C)n1 | 1703682 | [C][C][=N][O][C][Branch2][Ring1][C][C][O][C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][C] | c16cnccc1C.Cc1noc7n1.C5C3=O.C47.O45.N36 |
CC1CN(Cc2nc3ccsc3c(=O)[nH]2)c2ccccc21 | 1721511 | [C][C][C][N][Branch2][Ring1][C][C][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | CC1CN4c2ccccc21.c15nc2ccsc2c(=O)[nH]1.C45 |
CC(C)C(Sc1ncn[nH]1)C(=O)Nc1ccccc1F | 1058386 | [C][C][Branch1][C][C][C][Branch1][=Branch2][S][C][=N][C][=N][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | CC(C)C3C2=O.c14ccccc1F.c15ncn[nH]1.S35.N24 |
CCc1nc(C)c(C(=O)NCCNC(=O)C2CC2)s1 | 718267 | [C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][Ring1][P] | c19nc(C)c7s1.C37=O.C5C6.C48=O.C18CC1.CC9.N35.N46 |
CC(=O)Nc1ccc(Cl)cc1NCc1nc(C(C)C)no1 | 802996 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2] | c14ccc(Cl)cc15.c16nc7no1.CC2=O.C7(C)C.N24.N35.C36 |
CCNC(=O)CNC(=O)c1c(F)cc(Br)cc1F | 1279236 | [C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F] | c16c(F)cc(Br)cc1F.C2(=O)C5.C36=O.CC4.N24.N35 |
O=C(Nc1ccccc1)n1[nH]c(-c2ccccc2)cc1=O | 287335 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][O][=O] | O=C3n1[nH]c5cc1=O.c14ccccc1.c15ccccc1.N34 |
CC(C)C(=O)c1ccccc1NC(=O)CCCc1ccccn1 | 1731184 | [C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccccc13.C2(=O)CCC5.c15ccccn1.CC(C)C4=O.N23 |
Cc1csc(=O)n1CCC(=O)Nc1ccc2c(c1)CC(=O)N2 | 1044584 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1] | c14ccc2c(c1)CC(=O)N2.Cc1csc(=O)n15.C5CC3=O.N34 |
Cc1ccc(N(C)C(=O)c2ncn(-c3ccccc3)n2)c(C)c1 | 1427245 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc5c(C)c1.c16ncn7n1.c17ccccc1.N45C.C46=O |
CCOc1ccccc1CNC(=O)N1CCCN(C(=O)CC)CC1 | 1555922 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][C][C][C][Ring1][O] | N13CCCN4CC1.c16ccccc18.C4(=O)CC.C23=O.CC5.O56.C78.N27 |
COc1ccccc1C(NC(=O)NC1CC=CC1)c1ccccn1 | 1909447 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccccc18.c17ccccn1.C16CC=CC1.C578.C23=O.CO4.N25.N36 |
O=C(NCCC(=O)N1CCOC(c2ccccc2)C1)c1cnccn1 | 1031915 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][N][=C][C][=N][Ring1][=Branch1] | N14CCOC7C1.c17ccccc1.c16cnccn1.C5CC4=O.O=C36.N35 |
COc1ccc(OC)c(NC(=O)Cn2cnc(C3CCC3)cc2=O)c1 | 1344290 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=C][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][#Branch1] | c15ccc6c7c1.n18cnc9cc1=O.C4(=O)C8.C19CCC1.CO5.O6C.N47 |
CCc1[nH]nc(NC(=O)c2sc(COC)nc2C)c1C | 1908188 | [C][C][C][NH1][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][Branch1][Ring2][C][O][C][=N][C][=Ring1][Branch2][C][C][=Ring1][P][C] | c17[nH]nc5c1C.c16sc8nc1C.C36=O.CC7.N35.C48.O4C |
O=C(NCc1ccncc1)C1CCN(c2cc(F)cc(F)c2)C1=O | 852485 | [O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=N][=O] | c17cc(F)cc(F)c1.C15CCN7C1=O.c16ccncc1.O=C35.N34.C46 |
O=C1CNc2cc(NS(=O)(=O)N3CCCCC3)ccc2O1 | 227948 | [O][=C][C][N][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][S][O][Ring2][Ring1][Ring2] | O=C1CNc2cc4ccc2O1.N4S(=O)(=O)N1CCCCC1 |
NC(=O)Cc1ccc(NC(=O)c2csc3ccccc23)cc1 | 372501 | [N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16csc2ccccc12.c17ccc5cc1.NC(=O)C7.C46=O.N45 |
CNC(=O)c1ncc(S(N)(=O)=O)cc1OC1CC1 | 1474838 | [C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][O][C][C][C][Ring1][Ring1] | c15ncc(S(N)(=O)=O)cc14.C25=O.C13CC1.CN2.O34 |
COCCC1COC2(CCN(c3ccc(C#N)cc3)CC2)C1 | 1927133 | [C][O][C][C][C][C][O][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][=C][C][Ring2][Ring1][C] | C16COC2(CCN5CC2)C1.c15ccc(C#N)cc1.C4C6.CO4 |
Cc1ccc2nc(SCC(=O)N3CCCCC3)[nH]c2c1 | 131570 | [C][C][=C][C][=C][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][NH1][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | Cc1ccc2nc6[nH]c2c1.N14CCCCC1.C5C4=O.S56 |
COc1ccc(CN2CCN(C(=O)Cc3cccnc3)CC2)cn1 | 874105 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=N][Ring2][Ring1][=Branch1] | c15ccc7cn1.N16CCN4CC1.c18cccnc1.C4(=O)C8.CO5.C67 |
Cc1nn(CC(O)c2ccccc2C(F)(F)F)c(=O)c(C#N)c1C | 1849164 | [C][C][=N][N][Branch2][Ring1][=Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Ring2][Ring1][=Branch1][C] | Cc1nn3c(=O)c(C#N)c1C.c14ccccc15.C3C4O.C5(F)(F)F |
CNC(=O)c1c(OC2CC2)cncc1C(=O)N(C)C | 1474820 | [C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][O][C][C][C][Ring1][Ring1][C][=N][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C] | c17c6cncc18.C37=O.C15CC1.C48=O.N4(C)C.CN3.O56 |
CCN(C(=O)c1ccnc(OC2CCC2)c1)c1ccncc1 | 1376902 | [C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1] | c18ccnc4c1.c17ccncc1.C15CCC1.N367.C38=O.CC6.O45 |
O=C1OCCN1c1cccc(NCc2ccoc2)c1 | 1853178 | [O][=C][O][C][C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][=N] | c16cccc4c1.O=C1OCCN16.c15ccoc1.N34.C35 |
Cn1ncc(-c2ccc3c(c2)OCCO3)c(CC#N)c1=O | 1143163 | [C][N][N][=C][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Branch1][Ring2][C][C][#N][C][Ring2][Ring1][Ring1][=O] | c15ccc2c(c1)OCCO2.Cn1ncc5c4c1=O.C4C#N |
COCCCNC(=O)Nc1ccc(Cl)c(F)c1 | 653059 | [C][O][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(Cl)c(F)c1.C4CC5.C23=O.CO4.N25.N36 |
CC1c2ncc(Cn3cccn3)n2CCN1S(C)(=O)=O | 1494817 | [C][C][C][=N][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][Ring1][O][C][C][N][Ring1][#C][S][Branch1][C][C][=Branch1][C][=O][=O] | CC1c2ncc6n2CCN14.n15cccn1.S4(C)(=O)=O.C56 |
CCN1CCN(C2=NCCN2C(=O)c2cccc(OC)c2)CC1 | 876564 | [C][C][N][C][C][N][Branch2][Ring1][Branch2][C][=N][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][Branch1] | N15CCN(C2=NCCN23)CC1.c16cccc4c1.C36=O.CC5.O4C |
COC(=O)CCn1c(-c2ccccc2N)nc2ccccc21 | 1105157 | [C][O][C][=Branch1][C][=O][C][C][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | n14c5nc2ccccc21.c15ccccc1N.C3(=O)CC4.CO3 |
CCCCN(C)C(=O)NCCc1nc(C(C)C)no1 | 928634 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2] | c16nc7no1.CCCC4.N24C.C23=O.C5C6.C7(C)C.N35 |
CCc1cc2c(=O)n(CC(=O)Nc3cc(C(C)C)no3)cnc2s1 | 419588 | [C][C][C][=C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][C][=N][C][=Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1] | c17cc2c(=O)n6cnc2s1.c15cc8no1.C6C4=O.C8(C)C.CC7.N45 |
Cc1ncoc1C(=O)N(C)Cc1csc(-c2cccs2)n1 | 1874201 | [C][C][N][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] | Cc1ncoc15.c16csc7n1.c17cccs1.C35=O.N34C.C46 |
O=C(CCCc1ccccc1)NCc1nnc2n1CCCC2 | 550169 | [O][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c15nnc2n1CCCC2.O=C3CCC6.c16ccccc1.N34.C45 |
Cc1cc(C(C)NC(=O)N2CCCC(CO)C2)c(C)o1 | 886979 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring1][C][O][C][Ring1][Branch2][=C][Branch1][C][C][O][Ring2][Ring1][Ring1] | Cc1cc7c(C)o1.N14CCCC6C1.C57C.C34=O.N35.C6O |
CCOC1COCC1NC(=O)Cc1nc2cc(Cl)ccc2[nH]1 | 917535 | [C][C][O][C][C][O][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c17nc2cc(Cl)ccc2[nH]1.C15COCC16.C3(=O)C7.CC4.O45.N36 |
CC(=O)N1Cc2ccccc2CC1C(=O)NCCc1csc(C)n1 | 883953 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1] | N13Cc2ccccc2CC16.c17csc(C)n1.CC3=O.C46=O.C5C7.N45 |
COCCS(=O)(=O)N1CC=C(c2c[nH]c3ccccc23)CC1 | 1328343 | [C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C] | N15CC=C(c2c[nH]c3ccccc23)CC1.C4CS5(=O)=O.CO4 |
COc1ccc(NC(=O)Cn2nnnc2C(C)(C)C)cc1Cl | 628819 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=N][N][=C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1][Cl] | c14ccc5cc1Cl.n16nnnc17.C3(=O)C6.C7(C)(C)C.CO4.N35 |
Cc1csc(=O)n1CC(=O)N(C)c1cccc2ccccc12 | 769024 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c14cccc2ccccc12.Cc1csc(=O)n15.C5C3=O.N34C |
CCCCN(C)C(=O)c1cc2cnn(C(C)C)c2nc1N | 1141402 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][N][=C][Ring1][N][N] | c15cc2cnn6c2nc1N.CCCC4.N34C.C35=O.C6(C)C |
Cc1ccc2c(CNC(=O)c3ccccc3)cc(=O)oc2c1 | 1645705 | [C][C][=C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][O][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2c7cc(=O)oc2c1.c16ccccc1.C46=O.C57.N45 |
Cc1ccccc1CC(C)NC(=O)c1n[nH]cc1N | 849342 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][N] | Cc1ccccc15.c14n[nH]cc1N.C5C3C.C24=O.N23 |
CC(=O)Nc1ccc(F)c(NC(=O)NC(C)c2ccncc2)c1 | 589471 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c17ccc(F)c8c1.c19ccncc1.CC3=O.C45=O.C69C.N37.N48.N56 |
CNC(=O)NCC(=O)N1CCN(c2ncnc3sccc23)CC1 | 1375195 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][#C] | c18ncnc2sccc12.N16CCN8CC1.C7C6=O.C45=O.CN4.N57 |
CC(C)NC(=O)Nc1cccc(C(=O)N(CCC#N)CCC#N)c1 | 1674865 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][C][#N][=C][Ring1][P] | c18cccc9c1.C6CC#N.C7CC#N.CC5C.C23=O.C49=O.N467.N25.N38 |
COc1ccc(CNC(=O)NC(C)C(=O)N2CCCCC2C)cn1 | 1688952 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][=N][Ring2][Ring1][=Branch1] | c16ccc9cn1.N15CCCCC1C.C8(C)C5=O.C34=O.CO6.C79.N37.N48 |
c1ccc(COc2ccc(CSc3nncn3C3CC3)cc2)nc1 | 912933 | [C][=C][C][=C][Branch2][Ring1][O][C][O][C][=C][C][=C][Branch1][#C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][S][N][=C][Ring2][Ring1][Branch2] | c15ccc8cc1.c1ccc7nc1.c1%10nncn19.C19CC1.C47.O45.C68.S6%10 |
CC(C(N)=O)N1CCN(C(=O)c2cccnc2OCC(F)F)CC1 | 1376802 | [C][C][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F][C][C][Ring2][Ring1][Ring1] | N16CCN3CC1.c17cccnc15.CC6C(N)=O.C4C(F)F.C37=O.O45 |
O=C(CS(=O)(=O)c1ccccc1F)NCc1ccco1 | 602466 | [O][=C][Branch2][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][=C][C][=C][O][Ring1][Branch1] | O=C2CS(=O)(=O)c1ccccc1F.c14ccco1.N23.C34 |
COC(=O)c1c(NC(=O)c2c(F)cccc2Cl)c(C)nn1C | 1013763 | [C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][C][=N][N][Ring1][P][C] | c16c5c(C)nn1C.c17c(F)cccc1Cl.C36=O.C47=O.CO3.N45 |
CCc1noc(CC)c1CC(=O)Nc1ccc(N(C)C(C)=O)cc1 | 1297323 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][=O][C][=C][Ring1][O] | c16noc7c18.c14ccc5cc1.C8C2=O.N35C.C3(C)=O.CC6.C7C.N24 |
CCOC(=O)c1c(C)nn(-c2cccc(C)c2C)c1C | 46523 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Ring1][=C][C] | c15c(C)nn6c1C.c16cccc(C)c1C.C35=O.CC4.O34 |
CCCn1ccc2ccc(NC(=O)c3cc(C(N)=O)cn3C)cc21 | 1302139 | [C][C][C][N][C][=C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][N][Ring1][Branch2][C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | n18ccc2ccc5cc21.c16cc7cn1C.CCC8.C46=O.C7(N)=O.N45 |
CC(C)CC(=O)Nc1ccc(OCc2nccn2C)cc1 | 1824238 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][Ring1][=C] | c16ccc5cc1.CC(C)CC3=O.c17nccn1C.N36.O45.C47 |
COc1ccc2c(c1)c(C(=O)Nc1ccn(C)n1)cn2C | 1470211 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=C][N][Ring1][#C][C] | c14ccc2c(c1)c6cn2C.c15ccn(C)n1.C36=O.CO4.N35 |
CN(C(=O)CSc1nc2cc(Cl)ccc2o1)C1CC1 | 669265 | [C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][C][C][Ring1][Ring1] | c16nc2cc(Cl)ccc2o1.C3(=O)C4.CN35.C15CC1.S46 |
Nc1ccccc1Cn1ccnc1-c1ccc(F)cc1F | 1723747 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c14ccc(F)cc1F.Nc1ccccc13.n12ccnc14.C23 |
CC(=O)N1CCCN(C(=O)c2cccc(C#N)c2)CC1 | 715730 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][Ring1][P] | N13CCCN4CC1.c15cccc(C#N)c1.CC3=O.C45=O |
CC(C)CCNC(=O)N1CCCC(C(=O)NCC2CC2)C1 | 1219568 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][Ring1][=N] | N14CCCC8C1.CC(C)CC6.C34=O.C58=O.C19CC1.N36.N57.C79 |
Cc1c(CCC(=O)Nc2cccc(C(F)(F)F)c2)cnn1C | 432726 | [C][C][=C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=N][N][Ring2][Ring1][Ring2][C] | Cc1c5cnn1C.c14cccc6c1.C5CC3=O.C6(F)(F)F.N34 |
Cc1ccc(Nc2nc(NCCCO)nc3c2cnn3C)cc1 | 189689 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=N][C][Branch1][=Branch1][N][C][C][C][O][=N][C][=C][Ring1][O][C][=N][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | c15nc6nc2c1cnn2C.Cc1ccc7cc1.C4CCO.N57.N46 |
NS(=O)(=O)c1ccc(C(=O)NCC#Cc2ccccc2)o1 | 770089 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P] | NS(=O)(=O)c1ccc5o1.C4C#Cc1ccccc1.C35=O.N34 |
COc1cc2c(=O)ccn(CCC(N)=O)c2cc1OC | 863238 | [C][O][C][=C][C][C][=Branch1][C][=O][C][=C][N][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Ring1][N][C][=C][Ring1][S][O][C] | c13cc2c(=O)ccn5c2cc14.C5CC(N)=O.CO3.O4C |
CCOc1ccccc1C1CC(=O)Nc2nc(SC)[nH]c(=O)c21 | 1771926 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][N][=C][Branch1][Ring1][S][C][NH1][C][=Branch1][C][=O][C][=Ring1][=Branch2][Ring1][=C] | c14ccccc1C1CC(=O)Nc2nc5[nH]c(=O)c21.CC3.O34.S5C |
CN(C(=O)CCC(=O)c1ccc2c(c1)OCCO2)c1ccc(F)cc1 | 1855246 | [C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.C3(=O)CCC5=O.c14ccc(F)cc1.CN34 |
CCCc1nn(Cc2nn(-c3ccccc3)c3c2CCC3)c(=O)o1 | 1747026 | [C][C][C][C][=N][N][Branch2][Ring1][Branch2][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][Branch1] | c16nn7c2c1CCC2.c15nn4c(=O)o1.c17ccccc1.CCC5.C46 |
CCn1cnnc1CNC(=O)C(C)Oc1ccc(OC)cc1 | 826516 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c14ccc5cc1.n17cnnc18.C2(=O)C3C.CC7.C68.N26.O34.O5C |
COCCN(C)C(=O)Nc1ccc(Br)cc1F | 676277 | [C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] | c16ccc(Br)cc1F.C4C5.N25C.C23=O.CO4.N36 |
Cc1ccc(NC(=O)c2cccn2Cc2noc(C3CC3)n2)cc1 | 867283 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc5cc1.c16cccn17.c18noc9n1.C46=O.C19CC1.N45.C78 |
CC(NC(=O)Cc1ccc(O)cc1)c1ccc(S(C)(=O)=O)cc1 | 1931311 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c14ccc(S(C)(=O)=O)cc1.c15ccc(O)cc1.C2(=O)C5.CC34.N23 |
CC(OC(=O)C1CCC1)C(=O)Nc1ccccc1F | 402173 | [C][C][Branch1][N][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc1F.CC4C3=O.C16CCC1.C26=O.O24.N35 |
Nc1nc(C(=O)Nc2cccc3cccnc23)n[nH]1 | 754294 | [N][C][=N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=N][NH1][Ring2][Ring1][C] | c15cccc2cccnc12.Nc1nc6n[nH]1.C46=O.N45 |
O=C(NCCc1nnc2c(C(F)(F)F)cc(Cl)cn12)C1CCC1 | 536563 | [O][=C][Branch2][Ring1][=C][N][C][C][C][=N][N][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][C][Cl][=C][N][Ring1][=C][Ring1][O][C][C][C][C][Ring1][Ring2] | c16nnc2c7cc(Cl)cn12.C7(F)(F)F.C15CCC1.O=C35.C4C6.N34 |
NC(=O)NCCCCC(=O)N1CCc2ccccc2C1 | 402353 | [N][C][=Branch1][C][=O][N][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N14CCc2ccccc2C1.C5CCCC4=O.NC3=O.N35 |
Cc1ccccc1C(C)NC(=O)Nc1ccc2c(c1)oc(=O)n2C | 1158515 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C] | c16ccc2c(c1)oc(=O)n2C.Cc1ccccc17.C57C.C34=O.N35.N46 |
N#CC(NC(=O)COc1ccccc1)c1ccncc1 | 706104 | [N][#C][C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14ccccc1.c16ccncc1.N#CC56.C2(=O)C3.N25.O34 |
CCCn1nnnc1COC(=O)c1cc(C(C)C)nc2ccccc12 | 305506 | [C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1] | c15cc8nc2ccccc12.n16nnnc17.CCC6.C35=O.C8(C)C.C47.O34 |
CCC(=O)N1CCC(C(=O)Nc2cccc(F)c2)CC1 | 466537 | [C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][S] | N13CCC6CC1.c15cccc(F)c1.CCC3=O.C46=O.N45 |
CCCOc1ccccc1-n1nnc(C#N)c1COC | 839702 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][O][C] | n16nnc(C#N)c15.c14ccccc16.CCC2.O24.C35.O3C |
O=C(NCc1cc(=O)oc2ccc(F)cc12)c1ccncc1 | 551699 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][N][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16cc(=O)oc2ccc(F)cc12.c15ccncc1.O=C35.N34.C46 |
COc1ccc(-c2cc(C(=O)Nc3nccs3)no2)cc1OC | 616706 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=N][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1][O][C] | c15ccc9cc16.c19cc8no1.c17nccs1.C48=O.CO5.N47.O6C |
O=C(CN1CCN(c2ccc3c(c2)OCO3)C1=O)Nc1ccccc1 | 1660747 | [O][=C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][=C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccc2c(c1)OCO2.N16CCN7C1=O.c15ccccc1.O=C4C6.N45 |
O=C(C1Cc2ccccc2O1)N(CC1=CC2=CC=NC2C=C1)C1CC1 | 854304 | [O][=C][Branch1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][Branch1][#C][C][C][=C][C][=C][C][=N][C][Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][C][Ring1][Ring1] | C4C1=CC2=CC=NC2C=C1.C16Cc2ccccc2O1.O=C36.N345.C15CC1 |
Cc1ccc(-c2noc(NCCCNC(=O)c3occc3C)n2)cc1 | 1469239 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=N][O][C][Branch2][Ring1][C][N][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc9cc1.c19noc7n1.c18occc1C.C5CC6.C48=O.N57.N46 |
O=C(NCc1cn2cc(Cl)ccc2n1)N1CCOCC1C1CC1 | 1363573 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c16cn2cc(Cl)ccc2n1.N14CCOCC17.O=C34.C17CC1.N35.C56 |
O=C(Nc1ccc2nc(CN3CCOCC3)[nH]c2c1)c1cccs1 | 821792 | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][N][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][NH1][C][Ring1][N][=C][Ring1][S][C][=C][C][=C][S][Ring1][Branch1] | c16ccc2nc8[nH]c2c1.N15CCOCC1.c17cccs1.O=C47.N46.C58 |
O=C(Nc1cccnc1)C1CCCN(CC(F)(F)F)C1 | 1562395 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O] | C15CCCN3C1.c14cccnc1.C3C(F)(F)F.O=C25.N24 |
CCC(NC(=O)NC(C)c1sc(C)nc1C)C(C)C | 675458 | [C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][Branch1][C][C][C] | c16sc(C)nc1C.CCC4C(C)C.C23=O.C56C.N24.N35 |
COc1ccc(C2OC(CO)CN2c2ccccc2)cc1O | 712651 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][O][C][Branch1][Ring1][C][O][C][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][O] | c13ccc6cc1O.C16OC5CN14.c14ccccc1.CO3.C5O |
Cc1cc(C(=O)Nc2ccc(Cl)cc2F)on1 | 114544 | [C][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][O][N][=Ring1][S] | c14ccc(Cl)cc1F.Cc1cc5on1.C35=O.N34 |
Cc1cc(C)n(-c2cccc(NC(=O)C3CCC(=O)N3)c2)n1 | 922493 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][=C][Ring1][#C][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n7n1.c17cccc5c1.C16CCC(=O)N1.C46=O.N45 |
CCCc1ccc(-c2cc(NC(=O)c3cnccn3)[nH]n2)cc1 | 629193 | [C][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][NH1][N][=Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c17ccc8cc1.c18cc5[nH]n1.c16cnccn1.CCC7.C46=O.N45 |
Cc1cnn(-c2ccncc2NCc2cccc(C(N)=O)c2)c1 | 1483764 | [C][C][C][=N][N][Branch2][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=Ring2][Ring1][=Branch1] | c17ccncc14.c16cccc5c1.Cc1cnn7c1.C5(N)=O.N34.C36 |
Cc1nc(-c2ccccc2)ncc1-c1nc(C2CCOC2)no1 | 1505461 | [C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=N][C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][=N][O][Ring1][#Branch2] | Cc1nc4ncc15.c14ccccc1.c15nc3no1.C13CCOC1 |
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