SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1cccc(OC)c1C(=O)c1ccc(OCC#N)cc1 | 1646341 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][O][C][C][#N][C][=C][Ring1][#Branch2] | c13cccc4c16.c17ccc5cc1.C67=O.C2C#N.CO3.O4C.O25 |
COC(=O)N1CCC(Nc2nccn3cnnc23)CC1 | 1022244 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][N][C][=N][C][=C][N][C][=N][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][Ring1][S] | c16nccn2cnnc12.N15CCC7CC1.C45=O.CO4.N67 |
COCc1ccccc1CNC(=O)c1ccc(NC(=O)C(C)C)cc1 | 1103073 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N] | c18ccccc19.c17ccc6cc1.C3(=O)C(C)C.C27=O.CO4.C48.C59.N25.N36 |
CCC(C)OCCC(=O)Nc1ccc(F)cc1N | 645778 | [C][C][C][Branch1][C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N] | c15ccc(F)cc1N.C4CC2=O.CCC3C.O34.N25 |
C#CCN1CCN(C(=O)c2ccnc(OCC(F)(F)F)c2)CC1 | 1922694 | [C][#C][C][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C][C][Ring2][Ring1][Ring2] | N16CCN3CC1.c17ccnc5c1.C4C(F)(F)F.C#CC6.C37=O.O45 |
COc1cccc(OCC(=O)NC2CCN(c3ccccc3)CC2)c1 | 737783 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][#Branch1] | c16cccc7c1.C19CCN8CC1.c18ccccc1.C5C4=O.CO6.O57.N49 |
CCn1nc(C)c2nc(C)nc(NCC3CCCO3)c21 | 783309 | [C][C][N][N][=C][Branch1][C][C][C][=N][C][Branch1][C][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][=C][Ring2][Ring1][C] | n16nc(C)c2nc(C)nc5c21.C17CCCO1.CC6.N45.C47 |
O=C(Nc1cc(-c2ccc3c(c2)CCC3)no1)c1ccc2nncn2c1 | 953258 | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=N][O][Ring1][=C][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2] | c17ccc2c(c1)CCC2.c16ccc2nncn2c1.c15cc7no1.O=C46.N45 |
CN(Cc1ccc(F)cc1F)C(=O)Nc1cn[nH]c1 | 667090 | [C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1] | c16ccc(F)cc1F.c15cn[nH]c1.CN24.C23=O.C46.N35 |
CCCn1nccc1NC(=O)C(C)Cc1ccccc1F | 1715533 | [C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc1F.n14nccc13.C2(=O)C(C)C5.CCC4.N23 |
Cc1n[nH]cc1CN1CCN(Cc2cccc(Cl)c2Cl)CC1 | 1441486 | [C][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring1][#C] | c16cccc(Cl)c1Cl.N13CCN4CC1.Cc1n[nH]cc15.C35.C46 |
CN(C1CCCCC1)S(=O)(=O)c1cncc(N)c1 | 1678307 | [C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | S2(=O)(=O)c1cncc(N)c1.C13CCCCC1.CN23 |
CNC(=O)Cc1ccccc1NC(=O)NC(C)c1nc(C)cs1 | 945154 | [C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] | c18ccccc16.c17nc(C)cs1.C2(=O)C8.C34=O.C57C.CN2.N36.N45 |
NC(=O)CSc1nnc2n(C3CCCCC3)c3ccccc3n12 | 451700 | [N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][Ring1][#C] | c16nnc2n5c3ccccc3n12.C15CCCCC1.NC(=O)C4.S46 |
O=C(COC(=O)c1cnccn1)Nc1ccc2c(c1)OC(F)(F)O2 | 126715 | [O][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][Branch2] | c16ccc2c(c1)OC(F)(F)O2.c17cnccn1.O=C4C5.C37=O.O35.N46 |
COCC(=O)N1CCCC1c1nnn2cc(-c3ccccc3)ccc12 | 1519850 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][=N][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Ring1][#C][Ring1][N] | c16nnn2cc7ccc12.N14CCCC16.c17ccccc1.C5C4=O.CO5 |
NC(=O)CCN(c1ccccc1)S(=O)(=O)c1ccccc1 | 418877 | [N][C][=Branch1][C][=O][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S3(=O)(=O)c1ccccc1.c14ccccc1.NC(=O)CC2.N234 |
CCc1nc(C)sc1CN1CC(c2cccnc2)C1 | 979326 | [C][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][N][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#Branch2] | c14nc(C)sc15.c16cccnc1.N13CC6C1.CC4.C35 |
CCc1nccc(-c2c(-c3ccccc3)ncn2C2CC=CC2)n1 | 886767 | [C][C][C][=N][C][=C][C][Branch2][Ring1][=Branch2][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][O][C][C][C][=C][C][Ring1][Branch1][=N][Ring2][Ring1][=Branch1] | c14nccc6n1.c16c7ncn15.c17ccccc1.C15CC=CC1.CC4 |
COc1ccc(C(=O)NCC2C(=O)N=C(C)C=C2C)cc1OC | 854949 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=C][Ring2][Ring1][Ring1][O][C] | C18C(=O)N=C(C)C=C1C.c14ccc7cc15.C37=O.CO4.N36.C68.O5C |
COCC(C)(O)CNC(=O)c1c(F)cccc1F | 961301 | [C][O][C][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c15c(F)cccc1F.C3C(C)(O)C4.C25=O.CO3.N24 |
Cc1cccc(CS(=O)(=O)c2nncn2C)c1 | 534735 | [C][C][=C][C][=C][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][N][Ring1][Branch1][C][=C][Ring1][S] | C3S(=O)(=O)c1nncn1C.Cc1cccc3c1 |
CC(=O)Nc1ccc(C(=O)NCc2cnn3ccccc23)cc1 | 1879437 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=N][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c19cnn2ccccc12.c17ccc8cc1.CC4=O.C58=O.N47.N56.C69 |
CC(C)(C)c1ccc(S(=O)(=O)NCCc2ccoc2)cc1 | 1523930 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][O][C][=Ring1][Branch1][C][=C][Ring1][P] | c15ccc(S4(=O)=O)cc1.c16ccoc1.CC5(C)C.C3C6.N34 |
CC(C)Cc1nnc(NC(=O)c2c(F)cccc2Cl)s1 | 1767026 | [C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][S][Ring1][S] | c15c(F)cccc1Cl.c16nnc4s1.CC(C)C6.C35=O.N34 |
NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl | 1767732 | [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][Cl] | c14ccc(S5(=O)=O)cc1Cl.N15CCCC1.NC(=O)C3.O34 |
O=C(NCc1cscn1)C1CC1c1ccccc1OC(F)(F)F | 1181432 | [O][=C][Branch1][#Branch2][N][C][C][=C][S][C][=N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F] | c17ccccc13.c16cscn1.O3C(F)(F)F.C15CC17.O=C25.N24.C46 |
Cc1cc(C)c(NC(=O)CNC(=O)COc2ccccc2O)c(C)c1 | 1791832 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | Cc1cc(C)c8c(C)c1.c16ccccc1O.C3(=O)C7.C4(=O)C5.N38.N47.O56 |
COCCOCC(=O)Nc1cc(Cl)c(OC)c(Cl)c1 | 890749 | [C][O][C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][#Branch2] | c17cc(Cl)c6c(Cl)c1.C5C2=O.C3C4.CO3.O45.N27.O6C |
CC(=O)N1CCCc2cc(NC(=O)c3cccc(C)c3)ccc21 | 113612 | [C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring2] | N14CCCc2cc6ccc21.c17cccc(C)c1.CC4=O.C57=O.N56 |
Cc1cc(C)c2nc(NC(=O)c3cc(C)on3)sc2c1 | 76016 | [C][C][=C][C][Branch1][C][C][=C][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][S][C][Ring1][=C][=C][Ring2][Ring1][Ring1] | Cc1cc(C)c2nc5sc2c1.c16cc(C)on1.C46=O.N45 |
CC(CO)C(C)NC(=O)Nc1cc(Cl)cc(Cl)c1 | 1568009 | [C][C][Branch1][Ring1][C][O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15cc(Cl)cc(Cl)c1.CC(CO)C4C.C23=O.N24.N35 |
Cc1nc(CN2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)n[nH]1 | 1103200 | [C][C][=N][C][Branch2][Ring1][S][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][P][=N][NH1][Ring2][Ring1][#Branch1] | c17cc2c(s1)CCCC2.N16CCN5CC1.Cc1nc8n[nH]1.C57=O.C68 |
O=C(Cn1cccn1)OCC(=O)c1ccc2ccccc2c1 | 211332 | [O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2ccccc2c1.n16cccn1.O=C3C6.C4C5=O.O34 |
Cc1ccc(C(=O)N2CCC3C2CCC(=O)N3c2cccnc2)o1 | 1510490 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring2][Ring1][#Branch1] | N14CCC2C1CCC(=O)N26.Cc1ccc5o1.c16cccnc1.C45=O |
CCC(NC(=O)N1CCCC(CO)C1)c1cc(F)ccc1F | 1714162 | [C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring1][C][O][C][Ring1][Branch2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c16cc(F)ccc1F.N13CCCC5C1.CCC46.C23=O.N24.C5O |
CCCOc1cccc2c1CCNC2c1cncs1 | 1268572 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][Ring1][=Branch1][C][=C][N][=C][S][Ring1][Branch1] | c14cccc2c1CCNC2c1cncs1.CCC3.O34 |
O=C(NCCc1cscn1)Nc1ccc2c(c1)C(=O)CCC2 | 1480916 | [O][=C][Branch1][O][N][C][C][C][=C][S][C][=N][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Branch2] | c16ccc2c(c1)C(=O)CCC2.c17cscn1.O=C34.C5C7.N35.N46 |
COC(=O)C(C)N1C(=O)CS(=O)(=O)c2ccc(N)cc21 | 1136492 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][=C] | C3(=O)C(C)N1C(=O)CS(=O)(=O)c2ccc(N)cc21.CO3 |
CCCn1nnnc1CNc1ccc(Br)cc1C | 1203412 | [C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C] | c13ccc(Br)cc1C.n14nnnc15.CCC4.C25.N23 |
CSc1ccc(OCCn2ncc3ncccc3c2=O)cc1 | 1075826 | [C][S][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][N][N][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Ring2] | n16ncc2ncccc2c1=O.c17ccc5cc1.C4C6.CS7.O45 |
CCC(C)NC(=O)CCNC(=O)NC(C)c1c(C)noc1C | 1047035 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c18c(C)noc1C.C2(=O)CC6.CCC5C.C34=O.C78C.N25.N36.N47 |
Cc1ccccc1C1(CNC(=O)CCCC(=O)N(C)C)CC1 | 1065468 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][#C] | C2(=O)CCCC3=O.Cc1ccccc16.C156CC1.N3(C)C.C45.N24 |
Cn1c(=O)[nH]c(=O)c2ccc(C(=O)NCC3CCCO3)nc21 | 530840 | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][N][=C][Ring1][#C][Ring2][Ring1][Branch1] | Cn1c(=O)[nH]c(=O)c2ccc6nc21.C17CCCO1.C46=O.N45.C57 |
N#Cc1cccc(NC(=O)CSc2nccc(=O)[nH]2)c1 | 276441 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=Branch1][C][=O][NH1][Ring1][#Branch1][=C][Ring2][Ring1][C] | N#Cc1cccc5c1.c16nccc(=O)[nH]1.C3(=O)C4.N35.S46 |
Cc1nn(C)c(C)c1NC(=O)N1CCCC1C(=O)N1CCOCC1 | 1473077 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Cc1nn(C)c(C)c15.N13CCCC16.N14CCOCC1.C23=O.C46=O.N25 |
COc1c(Cl)cc(C(=O)NCc2nc(C)sc2C)cc1Cl | 1906024 | [C][O][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][C][Cl] | c14c(Cl)cc6cc1Cl.c17nc(C)sc1C.C36=O.CO4.N35.C57 |
CCN(CCO)c1ncnc(Nc2ccc(C)c(C)c2)c1N | 537724 | [C][C][N][Branch1][Ring2][C][C][O][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=C][Ring1][#C][N] | c15ncnc6c1N.c17ccc(C)c(C)c1.N345.C4CO.CC3.N67 |
CCOC(=O)N1CCC(NC(=O)NCCCC(C)C)CC1 | 437876 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][C][Ring1][S] | N13CCC8CC1.C7CCC(C)C.C23=O.C45=O.CC6.O26.N48.N57 |
COc1ccc(S(=O)(=O)N2CCNC(=O)C2)c(C)c1 | 1658095 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][P] | c13ccc(S4(=O)=O)c(C)c1.N14CCNC(=O)C1.CO3 |
CCC(=O)N1CCCN(c2ccc(NC(=O)c3ccco3)cn2)CC1 | 454567 | [C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=N][Ring1][=C][C][C][Ring2][Ring1][Branch1] | N14CCCN6CC1.c16ccc7cn1.c18ccco1.CCC4=O.C58=O.N57 |
CCn1cc(NCCCc2ccccc2)ccc1=O | 493781 | [C][C][N][C][=C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][S][=O] | n15cc4ccc1=O.c16ccccc1.C3CC6.CC5.N34 |
CC(C)(C)C(=O)NCC(=O)N1CCN(Cc2ccncc2)CC1 | 1845945 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | N14CCN6CC1.CC(C)(C)C3=O.c17ccncc1.C5C4=O.N35.C67 |
CC(=O)Oc1ccc2oc(=O)c3c(c2c1)CCCN3 | 19247 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][N][Ring1][Branch2] | c15ccc2oc(=O)c3c(c2c1)CCCN3.CC4=O.O45 |
CCC(C)CN(C)C(=O)Nc1ccccc1S(=O)(=O)C(C)C | 1157733 | [C][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C] | c15ccccc1S(=O)(=O)C(C)C.CCC(C)C4.N24C.C23=O.N35 |
NC(=O)C1CCCCC1NC(=O)Nc1ccccn1 | 1316543 | [N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | C16CCCCC15.c14ccccn1.NC6=O.C23=O.N25.N34 |
Nc1ccc(NCC2CCCCO2)c2cccnc12 | 577113 | [N][C][=C][C][=C][Branch1][O][N][C][C][C][C][C][C][O][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring2][Ring1][C][Ring1][=Branch1] | Nc1ccc4c2cccnc12.C15CCCCO1.N34.C35 |
O=C(NCc1cccs1)c1cc(F)ccc1Br | 489928 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br] | c14cc(F)ccc1Br.c15cccs1.O=C24.N23.C35 |
Cc1ccc(Br)c(NC(=O)CCC2CCCO2)c1 | 1731122 | [C][C][=C][C][=C][Branch1][C][Br][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][P] | Cc1ccc(Br)c4c1.C3(=O)CC5.C15CCCO1.N34 |
Cc1cc(C(=O)NCCCO)nn1-c1ccc(Cl)cc1Cl | 1483944 | [C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][O][=N][N][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c15ccc(Cl)cc1Cl.Cc1cc4nn15.C3CCO.C24=O.N23 |
Cc1ccc(CNC(=O)NCC(=O)Nc2ccccc2)cc1 | 239663 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc9cc1.c18ccccc1.C7C5=O.C34=O.C69.N36.N47.N58 |
Nc1ccc(NC(=O)CCCOc2ccccc2)nc1 | 976948 | [N][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring1] | Nc1ccc6nc1.C3(=O)CCC4.c15ccccc1.N36.O45 |
O=S(=O)(Nc1ccc(C2=NCCO2)cc1)c1ccc(Cl)cc1 | 3858 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][=N][C][C][O][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc(C2=NCCO2)cc1.O=S3(=O)c1ccc(Cl)cc1.N34 |
O=C(NCCS(=O)(=O)N1CCCC1)c1cnn2c1CCCC2 | 1871399 | [O][=C][Branch2][Ring1][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=N][N][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c16cnn2c1CCCC2.C4CS5(=O)=O.N15CCCC1.O=C36.N34 |
CC(=O)NCC(=O)NC(C)CCc1ccc(Br)cc1 | 1539258 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c16ccc(Br)cc1.C5(C)CC6.C4C3=O.CC2=O.N24.N35 |
C=C(C)COCCNC(=O)c1cccc2cc[nH]c12 | 1365579 | [C][=C][Branch1][C][C][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1] | c17cccc2cc[nH]c12.C=C(C)C4.C5C6.C37=O.O45.N36 |
COC(=O)NCC(=O)Nc1nc2ccc(C)cc2s1 | 662183 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c17nc2ccc(C)cc2s1.C6C5=O.C34=O.CO3.N46.N57 |
O=C(NCC(c1ccccc1)c1ccccc1)c1ccccn1 | 281908 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15ccccc1.c16ccccc1.c14ccccn1.C3C56.O=C24.N23 |
CNc1cc(-c2ccc3c(c2)NC(=O)CCO3)nc(C)n1 | 1582460 | [C][N][C][=C][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][O][Ring1][=Branch2][=N][C][Branch1][C][C][=N][Ring2][Ring1][Ring1] | c15ccc2c(c1)NC(=O)CCO2.c14cc5nc(C)n1.CN4 |
Cc1cc(S(=O)(=O)N2CCNC(=O)C2C)ccc1Br | 889818 | [C][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][C][=C][Ring1][P][Br] | Cc1cc(S3(=O)=O)ccc1Br.N13CCNC(=O)C1C |
O=C(NCCC1CCCO1)c1ccc(NC(=O)c2cccs2)cc1 | 1625475 | [O][=C][Branch1][O][N][C][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C] | c18ccc6cc1.C19CCCO1.c17cccs1.O=C38.C5C9.C47=O.N35.N46 |
CCCC(O)(CCC)CNC(=O)c1cnc2ccc(C)cn12 | 1396066 | [C][C][C][C][Branch1][C][O][Branch1][Ring2][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1] | c15cnc2ccc(C)cn12.CCCC(O)(C4)CCC.C35=O.N34 |
CCn1ncc(Cl)c1C(=O)NCc1ccc(C)cc1 | 61424 | [C][C][N][N][=C][C][Branch1][C][Cl][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | n15ncc(Cl)c14.c16ccc(C)cc1.C24=O.CC5.N23.C36 |
CCCCOC(=O)C(C)N1CCOc2cccc(N)c21 | 1068189 | [C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][Ring1][O] | N15CCOc2cccc(N)c21.C3(=O)C5C.CCCC4.O34 |
COCCC(C)(C)C(=O)NC1COc2ccc(C)cc21 | 1548706 | [C][O][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N3C1COc2ccc(C)cc21.C4CC(C)(C)C3=O.CO4 |
CCn1c(C(=O)NCC(=O)N(C)C)cc2sccc21 | 546246 | [C][C][N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][S][C][=C][C][=Ring1][Branch1][Ring1][P] | n17c6cc2sccc21.C5C4=O.C36=O.N4(C)C.CC7.N35 |
COc1ccccc1NC(=O)c1cccc(-n2cccc2)c1 | 297190 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O] | c14ccccc15.c16cccc7c1.n17cccc1.C36=O.CO4.N35 |
COc1ccc(NC(=O)c2cc3c(F)cccc3s2)cn1 | 143807 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring1] | c17cc2c(F)cccc2s1.c15ccc6cn1.C47=O.CO5.N46 |
O=C(Nc1ccc2nc(CCCO)[nH]c2c1)c1ccco1 | 865489 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][N][=C][Branch1][Branch1][C][C][C][O][NH1][C][Ring1][=Branch2][=C][Ring1][=N][C][=C][C][=C][O][Ring1][Branch1] | c14ccc2nc6[nH]c2c1.c15ccco1.C6CCO.O=C35.N34 |
c1cncc(C2CCCN2c2ncnc3ccccc23)c1 | 1625943 | [C][=C][N][=C][C][Branch2][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c14ncnc2ccccc12.c1cncc5c1.C15CCCN14 |
CNC(=O)Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1 | 509225 | [C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c17cc2ccccc2o1.c18ccc6cc1.C4(=O)C8.C57=O.CN4.N56 |
CN(C(=O)COCC1CCCO1)c1cccc2ncccc12 | 1358850 | [C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2ncccc12.C17CCCO1.C3(=O)C4.CN36.O45.C57 |
Cc1cccc(C(C)C)c1NC(=O)c1ccn(C)c(=O)c1 | 595661 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2] | Cc1cccc5c13.c14ccn(C)c(=O)c1.C5(C)C.C24=O.N23 |
CC1CCC(C)N(C(=O)Nc2cccc(-n3ccnn3)c2)C1 | 1423591 | [C][C][C][C][C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][=C][Ring1][O][C][Ring2][Ring1][Branch1] | CC1CCC(C)N4C1.c16cccc7c1.n17ccnn1.C45=O.N56 |
O=C(NCc1ccccc1Cl)C1CC1c1ccco1 | 684659 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1] | c15ccccc1Cl.c16ccco1.C14CC16.O=C24.N23.C35 |
Cc1cccc(NC(=O)NC2CC(=O)N(Cc3ccccc3)C2)c1C | 107590 | [C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=C][Ring2][Ring1][#Branch1][C] | Cc1cccc6c1C.C17CC(=O)N8C1.c19ccccc1.C45=O.N46.N57.C89 |
CC(Oc1cccc(C(C)O)c1)C(=O)NC(C)(C)C | 466247 | [C][C][Branch1][P][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][O][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | c14cccc6c1.CC3C2=O.C5(C)(C)C.C6(C)O.O34.N25 |
COCCN1CC(C(=O)NC2CCOc3ccccc32)CC1=O | 607418 | [C][O][C][C][N][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][C][=O] | N4C1CCOc2ccccc21.N17CC6CC1=O.C5C7.C46=O.CO5 |
CC(=O)c1ccc(Nc2ccc(C#N)cc2)c(N)c1 | 1246469 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Branch1][C][N][=C][Ring1][S] | c15ccc3c(N)c1.c14ccc(C#N)cc1.CC5=O.N34 |
Cc1ccc(C2COCCN2Cc2cnc3ccsc3c2)o1 | 1444127 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][O][C][C][N][Ring1][=Branch1][C][C][=C][N][=C][C][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][O][Ring2][Ring1][Branch1] | c15cnc2ccsc2c1.C16COCCN14.Cc1ccc6o1.C45 |
Cc1cc(N)nc(SCCC(=O)NCCc2ccccc2)n1 | 811087 | [C][C][=C][C][Branch1][C][N][=N][C][Branch2][Ring1][Ring1][S][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | Cc1cc(N)nc7n1.c16ccccc1.C5CC3=O.C4C6.S57.N34 |
CC(c1ccccn1)N(C)C(=O)Nc1ccc(S(C)(=O)=O)cc1 | 924722 | [C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c15ccc(S(C)(=O)=O)cc1.c16ccccn1.CC46.N24C.C23=O.N35 |
CC(C)c1n[nH]c(C2CN(C(=O)C3(C#N)CCCC3)CCO2)n1 | 1894420 | [C][C][Branch1][C][C][C][=N][NH1][C][Branch2][Ring1][#Branch2][C][C][N][Branch1][S][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][C][C][Ring1][#Branch1][C][C][O][Ring1][#C][=N][Ring2][Ring1][Ring2] | C17CN4CCO1.C15(C#N)CCCC1.c16n[nH]c7n1.CC6C.C45=O |
Nc1ncccc1CN1C(=O)Cc2ccc(Cl)cc21 | 732635 | [N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O] | C3N1C(=O)Cc2ccc(Cl)cc21.Nc1ncccc13 |
CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccco1 | 193542 | [C][C][C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c16ccc(F)c(F)c1F.c17ccco1.C5C2=O.CCC4.N345.C37=O.N26 |
Cc1ccc(OCCN(C)C(=O)CSc2nc(C)n[nH]2)cc1 | 741203 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=N][NH1][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc5cc1.c18nc(C)n[nH]1.C3(=O)C7.C4C6.N36C.O45.S78 |
O=C(Nc1ccc2c(c1)COC2)N1CCCC(c2nccs2)C1 | 1743172 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][N][C][C][C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][O] | c15ccc2c(c1)COC2.N14CCCC6C1.c16nccs1.O=C34.N35 |
O=C1Nc2ccc(Cl)cc2C1(O)Cc1n[nH]c(=O)c2ccccc12 | 133928 | [O][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][Branch1][C][O][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | O=C1Nc2ccc(Cl)cc2C1(O)C3.c13n[nH]c(=O)c2ccccc12 |
COc1ccc(OCC(=O)Nc2nc3c(s2)COCC3)cc1 | 1084900 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c18nc2c(s1)COCC2.c16ccc7cc1.C5C4=O.CO6.O57.N48 |
NC(=O)C1CCN(C(=O)C2(Cc3ccccc3)CC2)c2ccccc21 | 1732274 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | NC(=O)C1CCN4c2ccccc21.c17ccccc1.C156CC1.C45=O.C67 |
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