SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1c(C(=O)N2CCC(c3nncn3C)CC2)sc2ccsc12 | 413272 | [C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][N][S][C][C][=C][S][C][Ring2][Ring1][=Branch1][=Ring1][Branch1] | Cc1c5sc2ccsc12.N14CCC6CC1.c16nncn1C.C45=O |
Cc1nc2n(n1)CCN(S(=O)(=O)c1cc(F)c(F)cc1F)C2 | 1076639 | [C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][Ring2][Ring1][Ring1] | S3(=O)(=O)c1cc(F)c(F)cc1F.Cc1nc2n(n1)CCN3C2 |
Cc1noc(C)c1CCCNC(=O)NCCC(C)C | 1277569 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C] | Cc1noc(C)c16.C5CC(C)C.C6CC4.C23=O.N24.N35 |
COc1ccc(CCC(=O)N2CCC(CC(N)=O)CC2)cc1 | 535228 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c14ccc6cc1.N13CCC5CC1.C6CC3=O.C5C(N)=O.CO4 |
Cc1cc(C2CCCN2C(=O)CN2C(=O)COc3cccnc32)on1 | 1471621 | [C][C][C][=C][Branch2][Ring1][=C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][O][O][N][=Ring2][Ring1][Branch2] | C4(=O)CN1C(=O)COc2cccnc21.Cc1cc5on1.C15CCCN14 |
CC(C)N(C(=O)Cc1c[nH]c2ccccc12)C1CCOCC1 | 1184984 | [C][C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C][O][C][C][Ring1][=Branch1] | c16c[nH]c2ccccc12.C15CCOCC1.C3(=O)C6.CC4C.N345 |
COc1ccccc1C(=O)NC(C)C(=O)N1CCCCC1 | 551225 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c14ccccc16.N13CCCCC1.C5(C)C3=O.C26=O.CO4.N25 |
CCNC(=O)NC1(C(=O)N(C)Cc2ccc(OC)cc2)CCCC1 | 780125 | [C][C][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][C][C][Ring2][Ring1][C] | c1%11ccc6cc1.C18%10CCCC1.C34=O.C5%10=O.N59C.CC7.N37.N48.C9%11.O6C |
COCC(C)NC(=O)Nc1nnc(Cc2cccc(OC)c2)s1 | 1197431 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][S][Ring1][=C] | c1%10cccc6c1.c18nnc9s1.C5C7C.C34=O.CO5.N37.N48.C9%10.O6C |
O=C(COc1ccccn1)NCCc1ccc(F)cc1 | 637602 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.c14ccccn1.O=C2C3.C5C6.O34.N25 |
CCc1ccccc1NC(=O)c1nn(CC)cc1Cl | 1628859 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][N][Branch1][Ring1][C][C][C][=C][Ring1][#Branch1][Cl] | c16ccccc13.c14nn5cc1Cl.C24=O.CC6.N23.C5C |
CCC(=O)c1c(Nc2ccc(OC)cc2)cc(C)oc1=O | 1765938 | [C][C][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Branch1][C][C][O][C][Ring1][S][=O] | c16c4cc(C)oc1=O.c15ccc3cc1.CCC6=O.N45.O3C |
O=C(CC1CC1)NC1CCc2c(ccc(=O)n2CC2CC2)C1 | 1511073 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][C][C][C][C][=C][Branch1][S][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#C] | C14CCc2c(ccc(=O)n25)C1.O=C3C6.C16CC1.C17CC1.N34.C57 |
CCC(=O)NCCn1ncc2c(=O)n(Cc3cccc(C)c3)cnc21 | 1784915 | [C][C][C][=Branch1][C][=O][N][C][C][N][N][=C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=N][C][=Ring1][#C][Ring2][Ring1][C] | n16ncc2c(=O)n7cnc21.c18cccc(C)c1.CCC4=O.C5C6.N45.C78 |
Cc1ccc2ncc(C(=O)NC(C(N)=O)C(C)(C)C)n2c1 | 1394719 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][S][C][=Ring2][Ring1][Ring2] | Cc1ccc2ncc5n2c1.C4(C(N)=O)C(C)(C)C.C35=O.N34 |
Cc1cccn(CCCC(=O)Nc2ccccc2N)c1=O | 452400 | [C][C][=C][C][=C][N][Branch2][Ring1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring2][Ring1][Ring1][=O] | Cc1cccn5c1=O.c14ccccc1N.C5CCC3=O.N34 |
O=C(NCc1csc(=O)[nH]1)C1CCc2[nH]nc(C(F)(F)F)c2C1 | 1333343 | [O][=C][Branch1][=N][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][C][C][C][NH1][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][=Branch2][C][Ring1][=N] | C15CCc2[nH]nc7c2C1.c16csc(=O)[nH]1.C7(F)(F)F.O=C35.N34.C46 |
O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C1CCC1 | 1605419 | [O][=C][Branch2][Ring1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][#C][C][C][C][C][Ring1][Ring2] | c15ccc(Cl)c(S4(=O)=O)c1.N14CCCC1.C16CCC1.O=C36.N35 |
O=C(NC(CC(F)(F)F)c1ccc(F)cc1)c1cccc(F)c1 | 1412001 | [O][=C][Branch2][Ring1][=Branch2][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][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | C35CC(F)(F)F.c15ccc(F)cc1.c14cccc(F)c1.O=C24.N23 |
C#CCNC(=O)CSc1nnc(-c2cccs2)o1 | 156776 | [C][#C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][#Branch2] | c16nnc7o1.c17cccs1.C3(=O)C5.C#CC4.N34.S56 |
CCOC(=O)CN(C(C)C)S(=O)(=O)c1cc(C)sc1C | 499985 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][=Branch1][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C] | S6(=O)(=O)c1cc(C)sc1C.C2(=O)C4.N456.C5(C)C.CC3.O23 |
COC(=O)CNc1ccc(C(=O)NCC(C)C)cc1C | 723947 | [C][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring1][=N][C] | c16ccc7cc1C.C2(=O)C4.C5C(C)C.C37=O.CO2.N46.N35 |
Cc1ccnn1-c1ccc(C(=O)N2CCNC(=O)C2C(C)C)cc1 | 892500 | [C][C][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C] | N13CCNC(=O)C15.c16ccc4cc1.Cc1ccnn16.C34=O.C5(C)C |
COc1ccccc1Cc1nc2cccc(C#N)n2n1 | 1255218 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][=C][C][=C][C][=C][Branch1][Ring1][C][#N][N][Ring1][Branch2][N][=Ring1][O] | c14nc2cccc(C#N)n2n1.c13ccccc15.CO3.C45 |
COc1ccccc1C(C)N(C)C(=O)c1cn(C)c2ccccc12 | 379163 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cn(C)c2ccccc12.c14ccccc17.C57C.N35C.C36=O.CO4 |
Cc1ccc(OCC(=O)N(C)C(C#N)c2ccccc2)cc1 | 711165 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc5cc1.c17ccccc1.C4C3=O.C67C#N.N36C.O45 |
C#CCN(C(=O)c1cnn(CC(C)C)c1C(F)F)C1CCCC1 | 1913201 | [C][#C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][Branch1][C][F][F][C][C][C][C][C][Ring1][Branch1] | c15cnn6c17.C14CCCC1.C6C(C)C.C#CC3.N234.C25=O.C7(F)F |
O=S(=O)(Cc1cccc(C(F)(F)F)c1)NCC1(O)CCCC1 | 1923407 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1] | c15cccc6c1.C14(O)CCCC1.O=S3(=O)C5.C6(F)(F)F.N23.C24 |
COc1ccc(-n2cc(CNC(=O)Nc3nc(C)cs3)nn2)cc1 | 1309342 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][N][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c16ccc%10cc1.n1%10cc9nn1.c18nc(C)cs1.C45=O.CO6.C79.N47.N58 |
Cc1ccnc(NC(=O)CCN2C(=O)CCc3ccccc32)c1 | 1177464 | [C][C][=C][C][=N][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][=Branch1] | C4(=O)CCN1C(=O)CCc2ccccc21.Cc1ccnc5c1.N45 |
CCn1c(Cc2ccccc2)nnc1SC(C)C(N)=O | 1773295 | [C][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][N][S][C][Branch1][C][C][C][Branch1][C][N][=O] | n14c5nnc17.c16ccccc1.C3(C)C(N)=O.CC4.C56.S37 |
CCOC(=O)C(Nc1ccc(O)cc1)C(F)(F)F | 1100563 | [C][C][O][C][=Branch1][C][=O][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] | C2(=O)C4C(F)(F)F.c15ccc(O)cc1.CC3.O23.N45 |
CC(C)c1ccc(NCc2nnc(C3CCC3)o2)cc1 | 1902461 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][N][C][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][O][Ring1][=Branch2][C][=C][Ring1][P] | c17ccc5cc1.c16nnc8o1.C18CCC1.CC7C.N45.C46 |
COc1ccc(F)cc1NC(=O)CCc1nc2ncccc2[nH]1 | 1447999 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16nc2ncccc2[nH]1.c14ccc(F)cc15.C3(=O)CC6.CO4.N35 |
COc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)c2cccnc12 | 769915 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=O][C][=C][C][=C][N][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | c14ccc5c2cccnc12.n16c(C)c(C)sc1=O.C3(=O)C6.CO4.N35 |
CC(C)CNC(=O)c1cc(-c2ccccc2O)no1 | 145159 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][O][Ring1][N] | c16ccccc1O.c15cc6no1.CC(C)C4.C35=O.N34 |
Cc1cccc(C(=O)N2CCN(C(=O)c3ccc(O)cc3)CC2)n1 | 1706363 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][#Branch1] | Cc1cccc6n1.N14CCN5CC1.c17ccc(O)cc1.C46=O.C57=O |
COC(=O)C1=C(C)C(C(=O)COc2ccc(F)cc2)=NC1C | 1641867 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][Ring1][P][C] | C3(=O)C1=C(C)C(C(=O)C4)=NC1C.c15ccc(F)cc1.CO3.O45 |
CCN(CC(F)(F)F)C(=O)c1cccc(N)c1C | 575675 | [C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C] | c15cccc(N)c1C.C4C(F)(F)F.N234.C25=O.CC3 |
CC(=O)N1c2ccccc2CC1C(=O)NCCc1ccccc1Cl | 281152 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | N13c2ccccc2CC16.c17ccccc1Cl.CC3=O.C46=O.C5C7.N45 |
Cc1ccccc1-c1noc(COC(=O)c2cccnc2N(C)C)n1 | 620438 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][=N][Ring2][Ring1][C] | Cc1ccccc18.c16cccnc15.c18noc7n1.C36=O.N5(C)C.C47.O34 |
Fc1ccc(CN2CCOCC2C2CC2)c(Cl)c1 | 1374436 | [F][C][=C][C][=C][Branch1][#C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][Cl][=C][Ring1][P] | Fc1ccc4c(Cl)c1.N13CCOCC15.C15CC1.C34 |
Cc1ccc(-c2cnc(CCC(=O)NC(C)(C)C#N)o2)cc1 | 1233216 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][N][=C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][#N][O][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc6cc1.c16cnc5o1.C5CC3=O.C4(C)(C)C#N.N34 |
Cc1ccc(NC(=O)N2CCn3c(CO)nnc3C2)cc1Cl | 1022457 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][Branch1][Ring1][C][O][=N][N][=C][Ring1][#Branch1][C][Ring1][O][C][=C][Ring2][Ring1][Ring2][Cl] | N15CCn2c7nnc2C1.Cc1ccc6cc1Cl.C45=O.N46.C7O |
COC(=O)c1c(C)nc(C)c2c(=O)n(-c3ncn[nH]3)ccc12 | 1032104 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][=N][C][=N][NH1][Ring1][Branch1][C][=C][C][Ring2][Ring1][C][=Ring1][N] | c15c(C)nc(C)c2c(=O)n6ccc12.c16ncn[nH]1.C45=O.CO4 |
Cc1ccccc1OCCN1CCN(CCCC#N)CC1 | 1746487 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][N][Branch1][=Branch1][C][C][C][C][#N][C][C][Ring1][O] | Cc1ccccc13.N14CCN5CC1.C5CCC#N.C2C4.O23 |
CN(CCC(F)(F)F)C(=O)c1ccc(Cl)cc1 | 1570017 | [C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc(Cl)cc1.C3CC(F)(F)F.CN23.C24=O |
C=CCNC(=O)C(C)n1nc(C(F)(F)F)c(Cl)c1C | 399264 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][#Branch2][C] | n14nc5c(Cl)c1C.C2(=O)C4C.C5(F)(F)F.C=CC3.N23 |
Cc1cc(Br)ccc1N(CC(C)O)CC(C)O | 712940 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][Branch1][#Branch1][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O] | Cc1cc(Br)ccc14.C2C(C)O.C3C(C)O.N234 |
CN(Cc1ccccc1)C(=O)NC1CC(=O)N(c2cccc(F)c2)C1 | 109078 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N] | C16CC(=O)N8C1.c18cccc(F)c1.c17ccccc1.CN35.C34=O.C57.N46 |
O=C(Nc1cccnc1)c1ccc(-c2noc(C3CCCC3)n2)cc1 | 1811836 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][P][C][=N][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring1][S] | c16ccc8cc1.c15cccnc1.c18noc7n1.C17CCCC1.O=C46.N45 |
Cc1cncc(C2CCCN(S(=O)(=O)c3cn(C)nc3C)C2)n1 | 1028136 | [C][C][=C][N][=C][C][Branch2][Ring1][=C][C][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][Ring1][S][=N][Ring2][Ring1][=Branch1] | S4(=O)(=O)c1cn(C)nc1C.Cc1cncc5n1.C15CCCN4C1 |
CCCCC(=O)NCCNC(=O)c1ccc(Br)cc1 | 1721356 | [C][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c16ccc(Br)cc1.CCCCC2=O.C4C5.C36=O.N24.N35 |
CC(Cc1ccc(Br)cc1)NC(=O)C(C)n1cncn1 | 626088 | [C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1] | c15ccc(Br)cc1.C2(=O)C4C.n14cncn1.CC3C5.N23 |
Cc1cc(C)c(C#N)c(SCC(=O)N(CC(C)C)C2CC2)n1 | 738044 | [C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][Branch1] | Cc1cc(C)c(C#N)c7n1.C5C3=O.C4C(C)C.N346.C16CC1.S57 |
CN(Cc1ncnn1C)C(=O)NCC1(Sc2ccccc2)CC1 | 1272845 | [C][N][Branch1][#Branch2][C][C][=N][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2] | c18ncnn1C.c1%10ccccc1.C179CC1.CN35.C34=O.C58.N46.C69.S7%10 |
COc1ccc(NC(=O)NC(C)(C)CO)cc1OC | 1220047 | [C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][Ring1][#C][O][C] | c14ccc7cc15.C6(C)(C)CO.C23=O.CO4.N27.N36.O5C |
Cc1nnc(NC(=O)c2ccc(C(F)(F)F)cc2)s1 | 1763051 | [C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][S][Ring2][Ring1][C] | c15ccc6cc1.Cc1nnc4s1.C6(F)(F)F.C35=O.N34 |
Cc1cn(-c2ccccc2Cl)nc1NC(=O)NC(CO)C(C)C | 1743266 | [C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring1][N][N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][C][C] | Cc1cn7nc16.c17ccccc1Cl.C5(CO)C(C)C.C34=O.N36.N45 |
O=C(Cc1cccc(F)c1)NC1(c2nc(C3CC3)no2)CCCCC1 | 1081694 | [O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][C][C][C][C][Ring1][=C] | c16cccc(F)c1.C157CCCCC1.c17nc8no1.O=C4C6.C18CC1.N45 |
CN(CCc1ccccc1)C(=O)CNS(=O)(=O)c1cnn(C)c1 | 1654070 | [C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | S5(=O)(=O)c1cnn(C)c1.c16ccccc1.C2(=O)C4.CN23.C3C6.N45 |
Cc1cccc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1O | 241493 | [C][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1][O] | c17ccc2[nH]c(=O)[nH]c2c1.Cc1cccc8c1O.C6C5=O.C48=O.O46.N57 |
O=C(Nc1nncs1)C1CC1c1cccc(Cl)c1Cl | 1200081 | [O][=C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | c15cccc(Cl)c1Cl.c13nncs1.C14CC15.O=C24.N23 |
CN(CCOc1cccc(Cl)c1)C(=O)C1CC12CC2 | 1566238 | [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][Ring1][Ring1][C][C][Ring1][Ring1] | c15cccc(Cl)c1.C17CC12CC2.CN36.C6C4.C37=O.O45 |
O=C(CCn1cccn1)N1CCCCC1CCc1ccc(O)cc1 | 1241150 | [O][=C][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | N12CCCCC14.c15ccc(O)cc1.O=C2CC3.n13cccn1.C4C5 |
C#CCNC(=O)c1ccc(OCC(=O)N2CCCCC2)c(OCC)c1 | 1801061 | [C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][Ring2][O][C][C][=C][Ring2][Ring1][Ring1] | c1%10ccc7c8c1.N14CCCCC1.C5C4=O.C#CC9.C3%10=O.N39.O57.O68.C6C |
CCOc1ccccc1OCC(=O)Nc1ccc(C(C)=O)cc1 | 77033 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2] | c15ccccc16.c17ccc8cc1.C4C2=O.C8(C)=O.CC3.O35.O46.N27 |
COc1cc(C)c(C(=O)Nc2ccccn2)cc1OC | 549520 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][O][C] | c14cc(C)c7cc15.c16ccccn1.C37=O.CO4.N36.O5C |
CCNC(=O)N1CCC(NC(=O)c2ccc(OCC)o2)CC1 | 1860902 | [C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][O][C][C][O][Ring1][Branch2][C][C][Ring1][P] | N14CCC9CC1.c1%10ccc7o1.C34=O.C5%10=O.CC8.N38.N59.O67.C6C |
Cc1sc2c(c1C)CN(C(C)(C)C)CN2C(=O)c1ccco1 | 326076 | [C][C][S][C][=C][Branch1][Branch1][C][=Ring1][Branch1][C][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][N][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | Cc1sc2c(c1C)CN4CN23.c15ccco1.C4(C)(C)C.C35=O |
CC(CC(=O)Nc1cc2c(cc1Cl)OCCCO2)c1cccnc1 | 958903 | [C][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][C][C][O][Ring1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14cc2c(cc1Cl)OCCCO2.CC5CC3=O.c15cccnc1.N34 |
CC(C)C(CCO)NC(=O)Nc1ccc(CN2CCOCC2)cc1 | 1485423 | [C][C][Branch1][C][C][C][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N] | CC(C)C5CCO.c17ccc8cc1.N16CCOCC1.C34=O.N35.N47.C68 |
CC(c1ccccc1F)N(C)S(=O)(=O)N1CCCCCC1 | 1224693 | [C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | N2(C)S(=O)(=O)N1CCCCCC1.c13ccccc1F.CC23 |
COc1ccc(C(=O)N2CCNC(=O)C2)cc1Br | 497735 | [C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring1][#C][Br] | c14ccc5cc1Br.N13CCNC(=O)C1.C35=O.CO4 |
COc1ccc(F)cc1NC(=O)C1CCC(=O)N1 | 1075434 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1] | c13ccc(F)cc14.C15CCC(=O)N1.C25=O.CO3.N24 |
CCOC(=O)NCCC(=O)Nc1ccc(CC#N)cc1 | 416252 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2] | c17ccc8cc1.C6CC4=O.C23=O.C8C#N.CC5.O25.N36.N47 |
c1cncc(-c2cn(CC3CCN(c4cnccn4)CC3)nn2)c1 | 364065 | [C][=C][N][=C][C][Branch2][Ring1][#C][C][=C][N][Branch2][Ring1][Ring2][C][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][N][=N][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | C17CCN5CC1.c1cncc8c1.c18cn6nn1.c15cnccn1.C67 |
CC(C)CCCNC(=O)Nc1ccc(C(N)=O)cc1Br | 947133 | [C][C][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][Br] | c15ccc6cc1Br.CC(C)CCC4.C23=O.C6(N)=O.N24.N35 |
Nc1ccccc1-n1c(=O)[nH]c2cc3c(cc21)OCCO3 | 1101261 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][C][C][O][Ring1][Branch2] | n14c(=O)[nH]c2cc3c(cc21)OCCO3.Nc1ccccc14 |
Cc1ccc(C#N)cc1NC1CCN(C(N)=O)CC1 | 719631 | [C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2] | Cc1ccc(C#N)cc13.C14CCN2CC1.C2(N)=O.N34 |
O=C(NCCCn1ncccc1=O)c1cc(=O)c2ccccc2o1 | 1640754 | [O][=C][Branch1][=C][N][C][C][C][N][N][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] | c15cc(=O)c2ccccc2o1.n16ncccc1=O.C4CC6.O=C35.N34 |
O=C(c1ncccc1O)N(CCO)C1CCCCC1 | 571117 | [O][=C][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][O][N][Branch1][Ring2][C][C][O][C][C][C][C][C][C][Ring1][=Branch1] | c15ncccc1O.C14CCCCC1.O=C25.N234.C3CO |
CC(C)CCCC(=O)NCC1CCN(c2cnn(C)c(=O)c2)C1 | 1888024 | [C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#C][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][Ring1][=N] | CC(C)CCCC3=O.c15cnn(C)c(=O)c1.C16CCN5C1.N34.C46 |
COc1ccc(CNc2cccc(C(=O)N3CCOCC3)c2C)cc1 | 1584598 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][C][C][=C][Ring2][Ring1][#Branch1] | c17cccc8c1C.c15ccc9cc1.N14CCOCC1.C48=O.CO5.C69.N67 |
CN(C)C(=O)CN1CCN(C(=O)c2csc(C(C)(C)C)n2)CC1 | 894132 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2][C][C][Ring1][P] | N15CCN4CC1.c16csc7n1.C3(=O)C5.C7(C)(C)C.CN3C.C46=O |
Cc1nc2cc(C(=O)OCCCc3ccncc3)ccc2n1C | 1124719 | [C][C][=N][C][=C][C][Branch1][P][C][=Branch1][C][=O][O][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][Branch1][C] | Cc1nc2cc6ccc2n1C.c17ccncc1.C5CC7.C46=O.O45 |
CNC(=O)c1nc(C(=O)NCCc2ccccc2)cs1 | 870021 | [C][N][C][=Branch1][C][=O][C][=N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][S] | c16nc7cs1.c18ccccc1.C36=O.C47=O.C5C8.CN3.N45 |
CCOc1c(CN2CC3OCCN(C)C3C2)c(C)nn1CC(C)C | 1446303 | [C][C][O][C][=C][Branch2][Ring1][C][C][N][C][C][O][C][C][N][Branch1][C][C][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Branch1][C][C][=N][N][Ring1][P][C][C][Branch1][C][C][C] | N16CC2OCCN(C)C2C1.c15c8c(C)nn17.C7C(C)C.CC4.O45.C68 |
Cc1ccc2cccc(OCc3cc(F)cc4cccnc34)c2n1 | 418235 | [C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=C][C][Branch1][C][F][=C][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch1] | Cc1ccc2cccc6c2n1.c17cc(F)cc2cccnc12.O56.C57 |
CCOc1ccc(NC(=O)NCc2cccc(C#N)c2)cc1C | 858925 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][C] | c16ccc8cc1C.c19cccc(C#N)c1.C34=O.CC5.O56.N38.N47.C79 |
O=C(Nc1nnc(C(F)(F)F)s1)NC1CCCCC1 | 1105931 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2][N][C][C][C][C][C][C][Ring1][=Branch1] | c14nnc6s1.C15CCCCC1.C6(F)(F)F.O=C23.N24.N35 |
CC(NCC(O)c1ccc(F)cc1)c1nnc2ccccn12 | 811831 | [C][C][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c15nnc2ccccn12.c16ccc(F)cc1.C4C6O.CC35.N34 |
O=C(NCCOc1cccc2cccnc12)c1cccc2ccoc12 | 1714378 | [O][=C][Branch2][Ring1][Ring1][N][C][C][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][C][=C][O][C][Ring1][=Branch2][=Ring1][Branch1] | c15cccc2cccnc12.c17cccc2ccoc12.O=C37.C6C4.N36.O45 |
O=C(Nc1cccc(F)c1)c1cc(=O)nc2cccnn12 | 1173518 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][N][=C][C][=C][C][=N][N][Ring1][O][Ring1][=Branch1] | c15cc(=O)nc2cccnn12.c14cccc(F)c1.O=C35.N34 |
Cn1ccc(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)n1 | 62071 | [C][N][C][=C][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] | n15nc6cc17.Cn1ccc4n1.C3(=O)C5.C6(F)(F)F.C17CC1.N34 |
Cc1ccccc1-c1nnc(S(=O)(=O)CCOC(C)C)n1C | 1258358 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][Branch1][C][C][C][N][Ring1][=C][C] | c14nnc(S(=O)(=O)CC2)n1C.Cc1ccccc14.C3(C)C.O23 |
CCCCCNC(=O)c1onc(S(=O)(=O)C(C)C)c1N | 1137827 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][O][N][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][C][=Ring1][O][N] | c14onc(S(=O)(=O)C(C)C)c1N.CCCCC3.C24=O.N23 |
Cc1ccc2[nH]nc(C(=O)NCc3ncc(-c4ccccc4)o3)c2c1 | 1560687 | [C][C][=C][C][=C][NH1][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | Cc1ccc2[nH]nc7c2c1.c18ncc9o1.c19ccccc1.C57=O.N56.C68 |
Cc1ccc(C)c(OC(=O)Cn2c(C)c(C)sc2=O)c1C | 780239 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][Ring1][C] | Cc1ccc(C)c4c1C.n15c(C)c(C)sc1=O.C3(=O)C5.O34 |
Cc1nnc(CNC(=O)c2coc(NC(=O)c3cccs3)n2)o1 | 965235 | [C][C][=N][N][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][=N][O][Ring2][Ring1][=Branch1] | Cc1nnc%10o1.c18coc7n1.c19cccs1.C48=O.C59=O.C6%10.N46.N57 |
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