SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C1COc2cc(OCCc3ccncc3)ccc21 | 849226 | [O][=C][C][O][C][=C][C][Branch1][N][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][C] | O=C1COc2cc5ccc21.c16ccncc1.C4C6.O45 |
COC1CCCN(Cc2cnc(C3CCC3)s2)C1 | 1410666 | [C][O][C][C][C][C][N][Branch1][P][C][C][=C][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][S][Ring1][=Branch2][C][Ring1][S] | C14CCCN5C1.c16cnc7s1.C17CCC1.CO4.C56 |
O=C(NC1CCCC(C2CC2)C1)c1scnc1C1CC1 | 1355115 | [O][=C][Branch1][P][N][C][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | C14CCCC(C2CC2)C1.c15scnc16.O=C35.C16CC1.N34 |
CC(C)Oc1ccc(CCNC(=O)CNC(N)=O)cc1 | 1653497 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][C][N][=O][C][=C][Ring1][S] | c15ccc8cc1.C2(=O)C7.CC4C.C8C6.C3(N)=O.O45.N26.N37 |
COc1ccc(CNC(=O)c2cccn2C)c(OC)c1OC | 1877988 | [C][O][C][=C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C] | c14ccc9c5c16.c18cccn1C.C38=O.CO4.C79.N37.O5C.O6C |
O=C(Cc1ccc(O)cc1)N1CCCC1c1ccc(F)cc1 | 1539483 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c13ccc(O)cc1.c14ccc(F)cc1.N12CCCC14.O=C2C3 |
Cc1ccc(OCC(=O)Nc2c(C)cc(N)cc2C)c(C)c1 | 613170 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][C][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | c16c(C)cc(N)cc1C.Cc1ccc5c(C)c1.C4C3=O.O45.N36 |
O=C(CN1C(=O)COc2cccnc21)N1CCCOCC1 | 1472326 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][O][N][C][C][C][O][C][C][Ring1][#Branch1] | O=C3CN1C(=O)COc2cccnc21.N13CCCOCC1 |
CN(C)c1cccc(C(=O)N2CCCC(C(=O)NCC3CC3)C2)c1 | 1841890 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][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][=C][Ring2][Ring1][Branch1] | c17cccc9c1.N14CCCC8C1.CN7C.C49=O.C58=O.C1%10CC1.N56.C6%10 |
CCOc1ccccc1NC(=O)CCC(=O)c1cccs1 | 146967 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c14ccccc15.C2(=O)CCC6=O.c16cccs1.CC3.O34.N25 |
O=C(Cn1ccc(C(F)(F)F)n1)Nc1nc(C2CC2)cs1 | 386626 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2] | n15ccc6n1.c14nc7cs1.O=C3C5.C6(F)(F)F.C17CC1.N34 |
COCCNC(=O)c1cc(F)ccc1Br | 306768 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br] | c15cc(F)ccc1Br.C3C4.C25=O.CO3.N24 |
CCC(Cc1ccccc1)NC(=O)c1ccc(OC)c(OC)c1 | 17813 | [C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c16ccc3c4c1.c17ccccc1.CCC5C7.C26=O.N25.O3C.O4C |
C=C(C)COc1cccc(C(=O)NCc2noc(C3CCCC3)n2)c1 | 1843449 | [C][=C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | c16cccc8c1.c19noc%10n1.C1%10CCCC1.C=C(C)C5.C48=O.O56.N47.C79 |
Cn1c(=O)ccn(CC(=O)NC(Cc2ccccc2)C2CC2)c1=O | 1118719 | [C][N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][=Branch1][=O] | Cn1c(=O)ccn5c1=O.c17ccccc1.C5C3=O.C46C7.C16CC1.N34 |
O=C(NCc1ccco1)Nc1cccc(-n2cccn2)c1 | 654021 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O] | c16cccc8c1.c17ccco1.n18cccn1.O=C34.N35.C57.N46 |
COc1ccc(CC(C)CNC(=O)c2nccnc2N)cc1 | 1322418 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][=C][Ring2][Ring1][Ring2] | c14ccc7cc1.c16nccnc1N.C7C(C)C5.C36=O.CO4.N35 |
CC(=O)NCC(=O)NCC(=O)N(C)Cc1ccccc1 | 679093 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccccc1.C5C3=O.C6C4=O.CC2=O.N47C.N25.N36.C78 |
CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(F)cc1 | 191858 | [C][C][Branch1][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][Branch1][C][F][C][=C][Ring1][#Branch1] | c17nc2ccccc2c(=O)[nH]1.c16ccc(F)cc1.CC4C.N345.C36=O.C57 |
COc1cc(CC(=O)N(CC(N)=O)C(C)(C)C)ccc1C | 1552528 | [C][O][C][=C][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][C][C] | c13cc6ccc1C.C6C2=O.C4C(N)=O.C5(C)(C)C.N245.CO3 |
Cc1nc(COC(=O)CCCc2c[nH]c3ccccc23)cs1 | 1450837 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][S][Ring2][Ring1][Branch1] | c17c[nH]c2ccccc12.Cc1nc6cs1.C4(=O)CCC7.C56.O45 |
Cc1cc(NC(=O)CSc2nc3c(C)cccc3cc2C#N)no1 | 26030 | [C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][#N][=N][O][Ring2][Ring1][#Branch1] | c17nc2c(C)cccc2cc1C#N.Cc1cc6no1.C4(=O)C5.N46.S57 |
NC(=O)C1CCN(C(=O)c2cncc3ccccc23)c2ccccc21 | 1330179 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | NC(=O)C1CCN4c2ccccc21.c15cncc2ccccc12.C45=O |
COC(=O)NCCC(=O)N1CC=C(c2ccccc2Cl)CC1 | 1420555 | [C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N] | N15CC=C(c2ccccc2Cl)CC1.C6CC5=O.C34=O.CO3.N46 |
O=C(NCc1ccccc1)Nc1c[nH]c(=O)[nH]c1=O | 339598 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O] | c15c[nH]c(=O)[nH]c1=O.c16ccccc1.O=C23.N24.C46.N35 |
CN(Cc1ccc(F)cc1)C(=O)c1ccc(N2CCCC2=O)cc1 | 130011 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c16ccc(F)cc1.c15ccc7cc1.N17CCCC1=O.CN34.C35=O.C46 |
COc1ccc(C(CNC(=O)N2CCC2)N2CCOCC2)cc1 | 580866 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][=N][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c15ccc8cc1.N16CCOCC1.C68C7.N14CCC1.C34=O.CO5.N37 |
O=C(CNC(=O)C1CC(=O)N(c2ccccc2)C1)NC1CC1 | 228652 | [O][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][N][C][C][C][Ring1][Ring1] | C17CC(=O)N8C1.c18ccccc1.O=C3C5.C47=O.C16CC1.N45.N36 |
Cc1cc(Cl)ccc1S(=O)(=O)NC1c2ccccc2CC1O | 1559295 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O] | Cc1cc(Cl)ccc1S3(=O)=O.N3C1c2ccccc2CC1O |
COC(=O)c1c(C)n(C)c2ccc(OCC(=O)NC(C)C)cc12 | 1076553 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][=N][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1][Ring1][=C] | c18c(C)n(C)c2ccc6cc12.C5C4=O.C38=O.C7(C)C.CO3.O56.N47 |
C=CCNC(=O)c1cn2c3c(cc(Br)cc3c1=O)CC2 | 448025 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][C][Ring1][N] | c16cn2c3c(cc(Br)cc3c1=O)CC2.C=CC5.C46=O.N45 |
Cc1nc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2o1 | 1060722 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C][O][Ring2][Ring1][Branch1] | Cc1nc2ccc6cc2o1.c17ccc2c(c1)OCO2.C57=O.N56 |
CN(C(=O)CN1CCN(c2nnnn2-c2ccccc2)CC1)C1CC1 | 1674675 | [C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][N][C][C][N][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][C][C][C][Ring1][Ring1] | N14CCN5CC1.c15nnnn17.c17ccccc1.C3(=O)C4.CN36.C16CC1 |
CC1CCCC(C)N1C(=O)CSc1nnc(-c2ccncc2)n1C | 38963 | [C][C][C][C][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][C] | CC1CCCC(C)N13.c15nnc6n1C.c16ccncc1.C3(=O)C4.S45 |
O=C(CCc1nnc2ccccn2c1=O)NCc1ccco1 | 1469994 | [O][=C][Branch2][Ring1][C][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c15nnc2ccccn2c1=O.O=C3CC5.c16ccco1.N34.C46 |
O=C(Nc1ccc(NCc2nc(C3CC3)no2)cc1)C1CC1 | 1884825 | [O][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][N][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][=C][Ring1][S][C][C][C][Ring1][Ring1] | c16ccc7cc1.c19nc%10no1.O=C48.C1%10CC1.C18CC1.N46.N57.C59 |
COc1ccc(OC)c(C2NCCN(C)C2=O)c1 | 974394 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][Ring1][#Branch1][=O][=C][Ring1][S] | c13ccc4c5c1.C15NCCN(C)C1=O.CO3.O4C |
COC1CCC(N(C)C(=O)N2C(C)CCCC2C)CC1 | 1483027 | [C][O][C][C][C][C][Branch2][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C][C][C][Ring2][Ring1][C] | N14C(C)CCCC1C.C15CCC6CC1.N36C.C34=O.CO5 |
Cc1nn(CC(=O)N2CC(C)C(N3CCOCC3)C2)c(C)c1Cl | 1105748 | [C][C][=N][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][Branch1][Cl] | Cc1nn6c(C)c1Cl.N14CC5C(C)C1.N15CCOCC1.C6C4=O |
CCN(C1CCCCC1)S(=O)(=O)c1ccnc(N)c1 | 721023 | [C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1] | S3(=O)(=O)c1ccnc(N)c1.C14CCCCC1.N234.CC2 |
CCC1CCCCC1NC(=O)c1ccc(OC)nn1 | 1179509 | [C][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=N][Ring1][Branch2] | C16CCCCC14.c15ccc3nn1.C25=O.CC6.N24.O3C |
Cc1ccc(-c2cc(NC(=O)c3ccco3)on2)cc1 | 115815 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][=N][C][=C][Ring2][Ring1][Ring1] | Cc1ccc7cc1.c17cc5on1.c16ccco1.C46=O.N45 |
O=c1[nH]c(NC2CCCC2O)nc2c1cnn2-c1ccccc1 | 1106372 | [O][=C][NH1][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][Branch1][O][=N][C][=C][Ring1][=N][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1[nH]c3nc2c1cnn25.C14CCCC1O.c15ccccc1.N34 |
Cc1nccc(-c2cccc(NC(=O)c3ccco3)c2)n1 | 423351 | [C][C][=N][C][=C][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][=N][Ring2][Ring1][Ring2] | Cc1nccc7n1.c17cccc5c1.c16ccco1.C46=O.N45 |
CCOc1ncccc1-c1cc(O)c(F)c(F)c1 | 916645 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][O][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2] | c14cc(O)c(F)c(F)c1.c13ncccc14.CC2.O23 |
Cc1cc(F)ccc1NS(=O)(=O)c1cccc(C(=O)N(C)C)c1 | 1669012 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O] | S3(=O)(=O)c1cccc5c1.Cc1cc(F)ccc14.C25=O.N2(C)C.N34 |
O=C(CCc1ccco1)N1CCN(Cc2cccnc2)CC1 | 748087 | [O][=C][Branch1][#Branch2][C][C][C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N] | N13CCN4CC1.c16cccnc1.O=C3CC5.c15ccco1.C46 |
c1ccc(Cn2nnnc2SCc2nc(C3CC3)n[nH]2)cc1 | 1483454 | [C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1] | c1ccc7cc1.n15nnnc18.c16nc9n[nH]1.C19CC1.C57.S48.C46 |
Cc1ccc(-c2cc(C#N)nn2CC(=O)OC(C)C)cc1 | 1128447 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][Ring1][C][#N][=N][N][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2] | c16cc(C#N)nn15.Cc1ccc6cc1.C5C3=O.C4(C)C.O34 |
Nc1cccc(CC(=O)NCCc2cccs2)c1 | 325640 | [N][C][=C][C][=C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][P] | Nc1cccc6c1.c15cccs1.C6C3=O.C4C5.N34 |
CCc1cccc(NC(=O)CCC(=O)N2CCCC2COC)c1 | 758308 | [C][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][=C][Ring2][Ring1][Branch1] | c18cccc6c1.C3(=O)CCC4=O.N14CCCC17.CC8.N36.C57.O5C |
CN(Cc1nnnn1C1CC1)c1ccc(Oc2ccccc2)cc1 | 801790 | [C][N][Branch1][=C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | c16ccc3cc1.c17nnnn18.c14ccccc1.CN56.C18CC1.C57.O34 |
CC(C)(CNC(=O)c1ccnc(OCC(F)F)c1)c1ccncc1 | 1413069 | [C][C][Branch1][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccnc4c1.c17ccncc1.CC7(C)C5.C3C(F)F.C26=O.N25.O34 |
COCc1cccc(C(=O)N2CCNC(=O)C2c2cccc(F)c2)c1 | 1569060 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1] | N13CCNC(=O)C17.c16cccc5c1.c17cccc(F)c1.C35=O.CO4.C46 |
COc1ccc(CCCN(C)C(=O)c2ccncc2F)cc1 | 1180941 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Ring2] | c14ccc7cc1.c16ccncc1F.C7CC5.N35C.C36=O.CO4 |
CCC(=O)N1CCN(C(=O)c2c(F)cccc2Cl)CC1 | 554571 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][S] | c15c(F)cccc1Cl.N13CCN4CC1.CCC3=O.C45=O |
Cc1noc(C)c1NC(=O)c1ccc(OCC(F)(F)F)nc1 | 803298 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N] | Cc1noc(C)c15.c16ccc4nc1.C3C(F)(F)F.C26=O.N25.O34 |
Cc1ccc(O)c(NS(=O)(=O)c2cccc(C#N)c2)c1 | 493084 | [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | S3(=O)(=O)c1cccc(C#N)c1.Cc1ccc(O)c4c1.N34 |
Cn1cc(CN2CC(c3ccccc3)CC2=O)cn1 | 1473794 | [C][N][C][=C][Branch2][Ring1][Ring2][C][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][=O][C][=N][Ring2][Ring1][C] | N14CC6CC1=O.Cn1cc5cn1.c16ccccc1.C45 |
NC(=O)c1csc(C(=O)Nc2ccc(OC(F)F)c(F)c2)c1 | 744518 | [N][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][C][F][=C][Ring1][O][=C][Ring2][Ring1][Ring1] | c15ccc4c(F)c1.c17csc6c1.O4C(F)F.NC7=O.C36=O.N35 |
COc1cccc(C(=O)Nc2cc(-c3ccncc3)n[nH]2)c1OC | 946048 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][=C][Ring2][Ring1][Ring2][O][C] | c15cccc8c16.c17cc9n[nH]1.c19ccncc1.C48=O.CO5.N47.O6C |
CC(C)c1cc(N2CCN(C(=O)c3ccc[nH]3)CC2)n2nccc2n1 | 1034413 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][=N][N][N][=C][C][=C][Ring1][Branch1][N][=Ring2][Ring1][=Branch1] | c17cc5n2nccc2n1.N15CCN4CC1.c16ccc[nH]1.CC7C.C46=O |
CC(O)c1ccc(Oc2cccc(F)c2)c(F)c1 | 1636358 | [C][C][Branch1][C][O][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][#C] | c15ccc3c(F)c1.c14cccc(F)c1.CC5O.O34 |
CCCCCCNC(=O)c1cnc(-c2ccncc2)nc1N | 1132339 | [C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][N][N] | c15cnc6nc1N.CCCCCC4.c16ccncc1.C35=O.N34 |
Cc1cc(C)nc(N(C(=O)C2CC2)c2ccccc2)n1 | 48040 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch1][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | Cc1cc(C)nc4n1.c15ccccc1.N345.C36=O.C16CC1 |
CC(NC(=O)N(Cc1ccc(F)cc1F)C1CC1)c1ccncc1 | 1015816 | [C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][C][Ring1][Ring1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c18ccc(F)cc1F.c17ccncc1.CC47.C23=O.N356.C16CC1.N24.C58 |
Cc1noc2nc(C(C)C)cc(C(=O)NCC(C)C)c12 | 475984 | [C][C][=N][O][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring1][Ring1][S] | Cc1noc2nc6cc5c12.C4C(C)C.C6(C)C.C35=O.N34 |
COc1cc(SC)ccc1C(=O)N1CCCC1 | 23584 | [C][O][C][=C][C][Branch1][Ring1][S][C][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c13cc5ccc14.N12CCCC1.C24=O.CO3.S5C |
CCC(C)C(NC(N)=O)C(=O)NC1CCCC(C)C1 | 636200 | [C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1] | CCC(C)C4C3=O.C15CCCC(C)C1.C2(N)=O.N24.N35 |
c1cncc(CNc2ccc(-n3cncn3)cc2)c1 | 493639 | [C][=C][N][=C][C][Branch2][Ring1][Ring2][C][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][Ring1] | c15ccc7cc1.c1cncc6c1.n17cncn1.C46.N45 |
O=C(Nc1ccc(Oc2cccnc2)nc1)N1CCCCCC1 | 1363343 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N][N][C][C][C][C][C][C][Ring1][#Branch1] | c17ccc5nc1.N14CCCCCC1.c16cccnc1.O=C34.N37.O56 |
COc1ccc(CCNCc2cnc(SC)nc2)cc1 | 1678689 | [C][O][C][=C][C][=C][Branch1][P][C][C][N][C][C][=C][N][=C][Branch1][Ring1][S][C][N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c13ccc6cc1.c17cnc8nc1.C6C4.CO3.N45.C57.S8C |
CNC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1 | 1606124 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring1][P] | c18nc2ccccc2[nH]1.c16ccc7cc1.C46=O.CN4.C57.S58 |
Cc1cccc(S(=O)(=O)NCC2CC=CCC2)c1 | 1835059 | [C][C][=C][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][C][Ring1][=Branch1][=C][Ring1][P] | Cc1cccc(S4(=O)=O)c1.C15CC=CCC1.N34.C35 |
CNC(=O)c1cccc2c1CCN2C(=O)Nc1ccc(C)cc1 | 870448 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c17cccc2c1CCN24.c16ccc(C)cc1.C37=O.C45=O.CN3.N56 |
CC(C)(C)OC(=O)N1CCC2Nc3ccccc3C21 | 1533367 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][Ring1][N] | N15CCC2Nc3ccccc3C21.CC6(C)C.C45=O.O46 |
COc1ccc(C(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)cc1 | 210479 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c17ccc(S(C)(=O)=O)cc1.c14ccc6cc1.C36=O.C57C.CO4.N35 |
COc1cc(NC(=O)N2CCCC2c2cccc(F)c2)ncn1 | 1487511 | [C][O][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][C][=N][Ring2][Ring1][Branch1] | c15cc6ncn1.c17cccc(F)c1.N14CCCC17.C34=O.CO5.N36 |
CC(CCc1ccco1)NC(=O)c1ccc(C(N)=O)cc1 | 636748 | [C][C][Branch1][#Branch2][C][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | c14ccc5cc1.CC3CC6.c16ccco1.C24=O.C5(N)=O.N23 |
Cc1nn(C(C)(C)C)c(C)c1C(=O)NCC(CO)Cc1ccccn1 | 1076505 | [C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1nn5c(C)c14.C3C(C6)CO.c16ccccn1.C5(C)(C)C.C24=O.N23 |
O=C(NCc1coc(-c2cccs2)n1)c1cc2ccccc2o1 | 264230 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c15cc2ccccc2o1.c16coc7n1.c17cccs1.O=C35.N34.C46 |
Cc1cccc(C(=O)Nc2ccc3c(c2)oc(=O)n3C)c1 | 1792225 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c15ccc2c(c1)oc(=O)n2C.Cc1cccc6c1.C46=O.N45 |
CCOC(=O)NCCC(=O)Nc1cccc(-c2nc(C)c(C)o2)c1 | 749059 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][O][Ring1][#Branch1][=C][Ring1][=N] | c18cccc9c1.c19nc(C)c(C)o1.C7CC5=O.C34=O.CC6.O36.N47.N58 |
O=C(COCC1CC1)Nc1cc(F)c(F)c(F)c1 | 1182934 | [O][=C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2] | c15cc(F)c(F)c(F)c1.O=C2C3.C16CC1.O34.C46.N25 |
CC(Cc1ccccc1F)C(=O)N1CCOCC1C1CC1 | 1369801 | [C][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c13ccccc1F.N12CCOCC14.CC(C3)C2=O.C14CC1 |
CC1COC(CO)CN1S(=O)(=O)c1cccc2ncccc12 | 1462050 | [C][C][C][O][C][Branch1][Ring1][C][O][C][N][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | S3(=O)(=O)c1cccc2ncccc12.CC1COC4CN13.C4O |
CC(Cc1c(F)cccc1F)NC(=O)CN1CCOC(C(N)=O)C1 | 1664928 | [C][C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][=Branch1][C][=O][C][N][C][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2] | c16c(F)cccc1F.N14CCOC5C1.CC3C6.C2(=O)C4.C5(N)=O.N23 |
C=CCNC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1C | 205909 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C] | S5(=O)(=O)c1ccccc1.c17cccc6c1C.C=CC4.C37=O.N34.N56 |
CCOC(=O)C1CCCCN1C(=O)CN1CCOCC1C1CC1 | 1737287 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | C16CCCCN13.N15CCOCC17.C3(=O)C5.C26=O.C17CC1.CC4.O24 |
O=c1ccccn1Cc1cc(Br)ccc1F | 828519 | [O][=C][C][=C][C][=C][N][Ring1][=Branch1][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F] | c13cc(Br)ccc1F.O=c1ccccn12.C23 |
c1ccc(Nc2n[nH]c3c2CN(Cc2ccncc2)CC3)cc1 | 1027662 | [C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][NH1][C][=C][Ring1][Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | c15n[nH]c2c1CN4CC2.c1ccc6cc1.c17ccncc1.N56.C47 |
CCCCNC(=O)Nc1ccc(Cl)c(C(=O)NC)c1 | 637170 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][Ring1][O] | c16ccc(Cl)c7c1.CCCC5.C23=O.C47=O.N25.N36.N4C |
CCCNc1cc(C(C)C)nc(N2CCOCC2)n1 | 723601 | [C][C][C][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][#C] | c14cc6nc5n1.N15CCOCC1.CCC3.C6(C)C.N34 |
CC(=O)N1CCCCC1c1cncc(-c2ccc(F)cc2)n1 | 1698712 | [C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][N][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=N] | N13CCCCC14.c14cncc5n1.c15ccc(F)cc1.CC3=O |
CN(C)c1ncccc1NC(=O)c1cc(Cl)cn1C | 1835207 | [C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][N][Ring1][=Branch1][C] | c13ncccc14.c15cc(Cl)cn1C.CN3C.C25=O.N24 |
Oc1ccccc1N1CCN(c2cccc(F)n2)CC1 | 826400 | [O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=N][Ring1][#Branch1][C][C][Ring1][=N] | Oc1ccccc14.N14CCN3CC1.c13cccc(F)n1 |
CC(C)(C)OC(=O)N1CCCCC1CCCOc1ncccc1C#N | 1449770 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N] | c16ncccc1C#N.N13CCCCC17.CC4(C)C.C7CC5.C23=O.O24.O56 |
Cn1ccnc1C(=O)C(C#N)c1nc2scc(C3CC3)c2c(=O)[nH]1 | 1467968 | [C][N][C][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][S][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][Branch2][C][=Branch1][C][=O][NH1][Ring1][=N] | c15nc2scc6c2c(=O)[nH]1.Cn1ccnc14.C4(=O)C5C#N.C16CC1 |
Cc1cccc(C(NC(=O)NCc2ncn(C)n2)c2ccccn2)c1 | 1411310 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Branch2] | Cc1cccc9c1.c18ncn(C)n1.c17ccccn1.C579.C34=O.N35.N46.C68 |
O=C(Nc1ccccc1F)C1CCN(C(=O)Cc2ccccc2)CC1 | 19979 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | c15ccccc1F.C16CCN4CC1.c17ccccc1.C4(=O)C7.O=C36.N35 |
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