SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCC(=O)Nc1cccc(C(=O)Nc2cc[nH]n2)c1 | 692129 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][=C][NH1][N][=Ring1][Branch1][=C][Ring1][=C] | c16cccc7c1.c15cc[nH]n1.CCC3=O.C47=O.N36.N45 |
O=C(NCCn1ccc2cc(Br)ccc21)c1ccco1 | 546554 | [O][=C][Branch2][Ring1][Ring2][N][C][C][N][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][C][=C][O][Ring1][Branch1] | n16ccc2cc(Br)ccc21.c15ccco1.O=C35.C4C6.N34 |
CCn1nc(CC(C)C)cc1C(=O)NCc1ccccn1 | 1402945 | [C][C][N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | n15nc6cc14.c17ccccn1.C6C(C)C.C24=O.CC5.N23.C37 |
Cc1sc2ncnc(Oc3cccc(C(N)=O)c3)c2c1C | 931013 | [C][C][S][C][=N][C][=N][C][Branch1][P][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][=C][Ring1][S][C][=Ring2][Ring1][Ring1][C] | Cc1sc2ncnc4c2c1C.c15cccc6c1.C6(N)=O.O45 |
COc1cccc(C(=O)N2CCN(CCC#N)CC2)c1 | 325313 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][C][#N][C][C][Ring1][#Branch2][=C][Ring2][Ring1][C] | c14cccc6c1.N13CCN5CC1.C5CC#N.C36=O.CO4 |
CC(Cc1ccsc1)NS(=O)(=O)N1CCCCCC1 | 659060 | [C][C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | N2S(=O)(=O)N1CCCCCC1.c13ccsc1.CC2C3 |
O=C(COC(=O)c1cc2c(F)cccc2s1)NCc1ccco1 | 1601553 | [O][=C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1] | c17cc2c(F)cccc2s1.c18ccco1.O=C4C5.C37=O.O35.N46.C68 |
O=C(Nc1ccc(-c2cc[nH]n2)cc1)N1CCC(n2cncn2)CC1 | 1713858 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][N][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring1][O] | c15ccc7cc1.N14CCC6CC1.c17cc[nH]n1.n16cncn1.O=C34.N35 |
Nc1cccc2c(C(=O)N3CCCCC3)nccc12 | 1255654 | [N][C][=C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][N][=C][C][=C][Ring2][Ring1][C][Ring1][=C] | Nc1cccc2c5nccc12.N14CCCCC1.C45=O |
CC1=C(n2nnc3ccccc32)CCC(=O)N1c1ccccc1 | 1773006 | [C][C][=C][Branch1][=C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1=C(n2nnc3ccccc32)CCC(=O)N14.c14ccccc1 |
CCCNC(=O)c1cccc(C(=O)Nc2cccc3cccnc23)c1 | 1179412 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c17cccc2cccnc12.c18cccc9c1.CCC6.C48=O.C59=O.N46.N57 |
CC(C(=O)NC(C)C(C)(C)C)c1ccc(S(=O)(=O)N(C)C)cc1 | 1458950 | [C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N] | c15ccc(S4(=O)=O)cc1.C3(C)C(C)(C)C.CC5C2=O.N4(C)C.N23 |
CCCNC(=O)CSc1nnc(C2CC2)n1CC | 637810 | [C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C] | c17nnc8n16.C3(=O)C5.CCC4.C18CC1.N34.S57.C6C |
Cc1nc(C)c(CC(=O)N(C)Cc2ccccc2C)c(=O)[nH]1 | 415682 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch1] | Cc1nc(C)c5c(=O)[nH]1.c16ccccc1C.C5C3=O.N34C.C46 |
COc1ccc(CNC(=O)Cc2cn3c(nc2=O)SCC3)cc1 | 1173491 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][=C][N][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][S][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c18cn2c(nc1=O)SCC2.c15ccc7cc1.C4(=O)C8.CO5.C67.N46 |
COc1ccc(Cl)c(NC(=O)Cn2cnnn2)c1 | 862550 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][S] | c14ccc(Cl)c5c1.n16cnnn1.C3(=O)C6.CO4.N35 |
Cc1ccc(C(C)C)c2c1C(=CC(=O)O)CCCO2 | 1852913 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][#Branch1][=C][C][=Branch1][C][=O][O][C][C][C][O][Ring1][O] | Cc1ccc4c2c1C=3CCCO2.C=3C(=O)O.C4(C)C |
CC(C)NC(=O)Cc1ccc(NC(=O)c2cc3ncsc3[nH]2)cc1 | 1172691 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][N][=C][S][C][=Ring1][Branch1][NH1][Ring1][Branch2][C][=C][Ring1][P] | c18cc2ncsc2[nH]1.c19ccc7cc1.C4(=O)C9.CC6C.C58=O.N46.N57 |
COc1ccccc1CCC(=O)Nc1ccc2c(c1)OCCCO2 | 1775469 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c15ccc2c(c1)OCCCO2.c14ccccc16.C6CC3=O.CO4.N35 |
Cc1cc(Br)ccc1C(=O)NCCNc1cnccn1 | 665991 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][C][=C][N][=C][C][=N][Ring1][=Branch1] | Cc1cc(Br)ccc16.c15cnccn1.C26=O.C3C4.N23.N45 |
Cc1nc2cc(F)ccc2cc1C(=O)N(CC(N)=O)C1CCCC1 | 628642 | [C][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][C][C][C][Ring1][Branch1] | Cc1nc2cc(F)ccc2cc16.C15CCCC1.C4C(N)=O.C36=O.N345 |
CC(=O)Oc1c(C)cc(CNCc2snnc2C(C)C)cc1C | 754925 | [C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][=C][Branch1][S][C][N][C][C][S][N][=N][C][=Ring1][Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C][C] | c14c(C)cc9cc1C.c17snnc18.CC3=O.C8(C)C.O34.C59.N56.C67 |
O=C(Cc1ccccc1)Nc1ccc(-c2cn3cccnc3n2)cc1 | 102641 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring1][#C] | c17cn2cccnc2n1.c15ccc7cc1.c16ccccc1.O=C4C6.N45 |
C#CCNC(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1 | 359818 | [C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][S] | c17ccc(S6(=O)=O)cc1.C18CCCO1.C#CC4.C37=O.N34.N56.C58 |
COc1ccc(CCC(=O)Nc2ccc(N)cc2C)cc1 | 304937 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring1] | c15ccc(N)cc1C.c14ccc6cc1.C6CC3=O.CO4.N35 |
CN(C(=O)CNc1cccc(OCC2CCCO2)c1)c1ccccc1 | 897126 | [C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18cccc5c1.c17ccccc1.C19CCCO1.C3(=O)C6.CN37.N68.O45.C49 |
COc1cc(-c2nnc(N3CCOCC3)o2)ccc1N | 1581971 | [C][O][C][=C][C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][O][=C][C][=C][Ring1][P][N] | c14cc6ccc1N.c16nnc5o1.N15CCOCC1.CO4 |
COC(=O)C(C)CN(C)C(=O)c1ccc(=O)[nH]c1 | 495296 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1] | c15ccc(=O)[nH]c1.C2(=O)C(C)C4.N34C.C35=O.CO2 |
CNC(=O)NCCNc1nc2ccccc2s1 | 640046 | [C][N][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c17nc2ccccc2s1.C34=O.C5C6.CN3.N45.N67 |
Cn1cc(C(=O)NCc2cc3ccccn3n2)nn1 | 1524475 | [C][N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][N][=N][Ring2][Ring1][C] | c17cc2ccccn2n1.Cn1cc6nn1.C46=O.N45.C57 |
CCNC(=O)C1CCN(C(=O)c2sccc2CC)CC1 | 660575 | [C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][#C] | C17CCN4CC1.c16sccc18.C37=O.C46=O.CC5.N35.C8C |
CCN(CC)C(=O)c1ccccc1NC(=O)NCCc1cccnc1 | 772926 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c19ccccc18.c1%10cccnc1.N256.C29=O.C34=O.C7C%10.CC5.C6C.N38.N47 |
Cc1cc2c(c(=O)[nH]1)C(c1cnn(C)c1)CC(=O)O2 | 1470138 | [C][C][=C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][=Branch1][C][=O][O][Ring1][S] | Cc1cc2c(c(=O)[nH]1)C(c1cnn(C)c1)CC(=O)O2 |
CCCNS(=O)(=O)c1ccc2c(c1)N(C)CC(CC)O2 | 1071120 | [C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][Branch1][Ring1][C][C][O][Ring1][#Branch2] | S4(=O)(=O)c1ccc2c(c1)N(C)CC5O2.CCC3.N34.C5C |
CCNC(=O)c1ccc(OC(=O)c2scnc2CC)cc1 | 1463072 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][O][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][=C][Ring1][S] | c18ccc5cc1.c17scnc19.C48=O.C37=O.CC6.N46.O35.C9C |
N#Cc1cccc(OCC(=O)Nc2cccc(N)c2)c1 | 302408 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | N#Cc1cccc5c1.c16cccc(N)c1.C4C3=O.O45.N36 |
C#CCNC(=O)CSc1nnc(-c2ccc(F)cc2)n1C | 1604035 | [C][#C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][N][C] | c16nnc7n1C.c17ccc(F)cc1.C3(=O)C5.C#CC4.N34.S56 |
COc1ccccc1NC(=O)COC(=O)c1cccc(Cl)c1N | 183130 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N] | c17cccc(Cl)c1N.c15ccccc16.C3(=O)C4.C27=O.CO5.N36.O24 |
Cn1cc(-c2ccc(C(=O)N3CCCC3)cc2)cn1 | 430648 | [C][N][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][C][=N][Ring2][Ring1][C] | c16ccc5cc1.Cn1cc6cn1.N14CCCC1.C45=O |
CCNS(=O)(=O)Cc1cc(Cl)ccc1Cl | 1450185 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c14cc(Cl)ccc1Cl.S3(=O)(=O)C4.CC2.N23 |
COc1ccc(C(C(=O)c2ccc(C#N)cc2)N2CCOCC2)cc1 | 432045 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | c15ccc(C#N)cc1.c13ccc6cc1.N14CCOCC1.C46C5=O.CO3 |
O=C(Nc1ccc(Cl)c(C(=O)N2CCOCC2)c1)c1ccccc1 | 1584903 | [O][=C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc(Cl)c7c1.N14CCOCC1.c16ccccc1.O=C36.C47=O.N35 |
Cn1cnnc1SCC(=O)NCCc1ccc(C(C)(C)C)cc1 | 1841187 | [C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c15ccc6cc1.Cn1cnnc17.C4C2=O.C6(C)(C)C.C3C5.S47.N23 |
CCS(=O)(=O)N1CCC(Nc2nccc(C(F)(F)F)n2)CC1 | 406386 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][N][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][C][C][Ring1][P] | N13CCC5CC1.c14nccc6n1.CCS3(=O)=O.C6(F)(F)F.N45 |
COC(=O)C(C)NC(=O)Cc1coc(-c2ccccc2)n1 | 1270637 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | c16coc7n1.c17ccccc1.C3(=O)C5C.C4(=O)C6.CO3.N45 |
CCc1ccc(NC(=O)c2cc(F)cc3[nH]cnc23)cc1 | 1164120 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c16cc(F)cc2[nH]cnc12.c17ccc5cc1.C46=O.CC7.N45 |
CCCCN(CCO)C(=O)Nc1cccc(C(F)(F)F)c1 | 639340 | [C][C][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c16cccc7c1.CCCC4.C7(F)(F)F.N245.C5CO.C23=O.N36 |
Cc1cc(C(C)NC(=O)C2CC2c2ccco2)c(C)o1 | 687229 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1][=C][Branch1][C][C][O][Ring2][Ring1][Ring1] | Cc1cc6c(C)o1.c17ccco1.C15CC17.C46C.C35=O.N34 |
Cc1nc2sccc2c(=O)n1NC(=O)C(C)CC1CCCCC1 | 1703195 | [C][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1] | Cc1nc2sccc2c(=O)n1NC(=O)C(C)C3.C13CCCCC1 |
CCCCC(=O)N(C)Cc1ccc(OC)c(F)c1 | 774667 | [C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2] | c15ccc3c(F)c1.CCCCC2=O.N24C.C45.O3C |
O=C(NCc1ccncc1)Nc1cnn(Cc2ccccc2)c1 | 948756 | [O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N] | c18ccncc1.c16cnn7c1.c19ccccc1.O=C34.N35.C58.N46.C79 |
CCN1CC(C(=O)N(C)Cc2nnc(C)o2)CC1=O | 1409676 | [C][C][N][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][C][Ring1][S][=O] | N16CC5CC1=O.c17nnc(C)o1.C35=O.N34C.CC6.C47 |
CC(=O)N1CCN(C(=O)C(C)Nc2ccc3[nH]c(=O)[nH]c3c2)CC1 | 1807021 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1] | c17ccc2[nH]c(=O)[nH]c2c1.N14CCN5CC1.C5(=O)C6C.CC4=O.N67 |
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1cccc(C)n1)O2 | 545759 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][O][Ring2][Ring1][Ring1] | Cc1ccc2c(c1)NC(=O)C5(C)O2.c14cccc(C)n1.C35=O.N34 |
O=C(CCS(=O)(=O)c1ccc2ccccc2c1)N1CCCCCC1 | 820567 | [O][=C][Branch2][Ring1][Branch2][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1] | O=C3CCS(=O)(=O)c1ccc2ccccc2c1.N13CCCCCC1 |
CCC(OC)C(=O)NCc1ccc(NC(N)=O)cc1 | 688994 | [C][C][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2] | c17ccc6cc1.CCC4C2=O.C3(N)=O.O4C.N25.C57.N36 |
CCN(CC(O)c1ccc(C)cc1)C(=O)c1nccnc1N | 1904468 | [C][C][N][Branch1][P][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N] | c16ccc(C)cc1.c15nccnc1N.C4C6O.N234.C25=O.CC3 |
Cc1ccc(Cl)cc1S(=O)(=O)NCc1c[nH]nc1C | 499685 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][NH1][N][=C][Ring1][Branch1][C] | Cc1ccc(Cl)cc1S3(=O)=O.c14c[nH]nc1C.N23.C24 |
O=S(=O)(NC1CCC(O)CC1)c1ccc(Cl)c(Cl)c1 | 458070 | [O][=S][=Branch1][C][=O][Branch1][=N][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | O=S2(=O)c1ccc(Cl)c(Cl)c1.C13CCC(O)CC1.N23 |
Cc1ccccc1CC(=O)NCC(O)c1cccc(F)c1 | 811745 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Cc1ccccc14.c15cccc(F)c1.C4C2=O.C3C5O.N23 |
C#CCNC(=O)C(NC(=O)c1cccc(C)c1)C(C)C | 359756 | [C][#C][C][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][C] | C2(=O)C5C(C)C.c16cccc(C)c1.C#CC4.C36=O.N24.N35 |
COc1ccc(-c2nnc(CN(C)Cc3ccco3)o2)cc1 | 352134 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][=C][C][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c14ccc9cc1.c19nnc7o1.c18ccco1.N56C.CO4.C57.C68 |
Cn1cnnc1COc1ccc(Cl)c(Cl)c1 | 1348215 | [C][N][C][=N][N][=C][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c13ccc(Cl)c(Cl)c1.Cn1cnnc14.C24.O23 |
CC(C1CC1)N(C(=O)c1ccc(C(N)=O)nc1)C1CC1 | 689103 | [C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][Ring1][=Branch2][C][C][C][Ring1][Ring1] | c16ccc5nc1.CC37.C17CC1.N234.C26=O.C5(N)=O.C14CC1 |
Cc1nc(CNS(=O)(=O)c2c(F)cccc2Cl)oc1C | 1551144 | [C][C][N][=C][Branch2][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][O][C][=Ring2][Ring1][C][C] | S4(=O)(=O)c1c(F)cccc1Cl.Cc1nc5oc1C.C35.N34 |
Cc1noc(-c2ccc(C(=O)NC3(C)Cc4ccccc4C3)cc2)n1 | 1433753 | [C][C][=N][O][C][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][Branch2] | C16(C)Cc2ccccc2C1.c18ccc7cc1.Cc1noc8n1.C57=O.N56 |
O=C(CCSc1ccccc1F)OC1CCOC1 | 1200193 | [O][=C][Branch1][=N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][C][C][C][O][C][Ring1][Branch1] | c15ccccc1F.O=C2CC4.C13CCOC1.S45.O23 |
Cc1csc(C(C)CNC(=O)NC2CCOC2C)n1 | 1547457 | [C][C][=C][S][C][Branch2][Ring1][Ring2][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][O][C][Ring1][Branch1][C][=N][Ring2][Ring1][C] | Cc1csc7n1.C16CCOC1C.C7(C)C5.C34=O.N35.N46 |
COc1cccc(-c2nnnn2C2COC3C(NC(C)=O)COC32)c1 | 1594259 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=N][N][=N][N][Ring1][Branch1][C][C][O][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][O][C][Ring1][=Branch2][Ring1][N][=C][Ring2][Ring1][#Branch1] | C17COC2C6COC12.c15cccc8c1.c18nnnn17.C4(C)=O.CO5.N46 |
CN(C)C(=O)N1CCC(C(=O)NC2C3CC4CC(C3)CC2C4)CC1 | 1561395 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | C18C2CC3CC(C2)CC1C3.N16CCC9CC1.CN5C.C56=O.C79=O.N78 |
Cc1cc(C(=O)OCC(=O)NCCC2=CCCCC2)c(C)o1 | 173072 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][C][O][Ring2][Ring1][Branch1] | C6CC1=CCCCC1.Cc1cc7c(C)o1.C5C4=O.C37=O.O35.N46 |
CC(C)C(=O)NCCNC(=O)c1ccn2ccsc12 | 1171191 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][=C][N][C][=C][S][C][=Ring1][Branch2][Ring1][Branch1] | c17ccn2ccsc12.CC(C)C3=O.C5C6.C47=O.N35.N46 |
Cc1ccc2cccc(C(=O)N3CCc4ncncc4C3)c2n1 | 1502775 | [C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch1] | Cc1ccc2cccc6c2n1.N15CCc2ncncc2C1.C56=O |
Cc1c(C(=O)N(C(C)C)C(C)C)cnn1CCOC1CCCCO1 | 1348385 | [C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=N][N][Ring1][=C][C][C][O][C][C][C][C][C][O][Ring1][=Branch1] | Cc1c7cnn18.C14CCCCO1.C27=O.N256.C5(C)C.C6(C)C.C8C3.O34 |
c1ccc(OCc2nn3c(-c4ccccn4)nnc3s2)cc1 | 34114 | [C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=N][N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][O][S][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | c17nn2c8nnc2s1.c1ccc6cc1.c18ccccn1.O56.C57 |
Cc1ccc(OCC(=O)NC2CCCC(C)C2)cc1 | 608379 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | Cc1ccc5cc1.C16CCCC(C)C1.C4C3=O.O45.N36 |
Cc1cc(C(=O)N2CCCC2c2ccccn2)c(C)s1 | 665507 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Branch1][C][C][S][Ring2][Ring1][Ring1] | Cc1cc4c(C)s1.N13CCCC15.c15ccccn1.C34=O |
Cc1ccc(C(N)=O)cc1OC(=O)c1cnn(-c2ccncc2)c1C | 1391708 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Ring1][O][C] | Cc1ccc5cc14.c16cnn7c1C.c17ccncc1.C5(N)=O.C36=O.O34 |
COCCN1CC(C(=O)Nc2cccc(Br)c2)CC1=O | 607311 | [C][O][C][C][N][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][Ring1][#C][=O] | N17CC6CC1=O.c15cccc(Br)c1.C4C7.C36=O.CO4.N35 |
Cn1cc(N2C(=O)CCC3C2CCN3C(=O)c2cccs2)cn1 | 1510511 | [C][N][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=N][Ring2][Ring1][=Branch1] | N16C(=O)CCC2C1CCN24.Cn1cc6cn1.c15cccs1.C45=O |
CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCCCCC3)cc21 | 143604 | [C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][Ring2][Ring1][Ring2] | N14CCOc2ccc(S5(=O)=O)cc21.N15CCCCCC1.CC4=O |
CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1 | 1607397 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][S] | CN(C)S(=O)(=O)N1CCC5CC1.c14ccc(Cl)cc1.C35=O.N34 |
O=C(CSc1ccc(F)cc1)Nc1onc2c1CCC2 | 184289 | [O][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][O][N][=C][C][=Ring1][Branch1][C][C][C][Ring1][Branch1] | c15onc2c1CCC2.c16ccc(F)cc1.O=C3C4.S46.N35 |
COc1ccc(C(=O)n2nc(C)c(Br)c2C)cc1OC | 1585325 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][=C][Ring1][S][O][C] | C5(=O)n1nc(C)c(Br)c1C.c13ccc5cc14.CO3.O4C |
CC(OC(=O)c1cnc(C2CCCO2)s1)C1CCOCC1 | 1371272 | [C][C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][C][C][C][O][C][C][Ring1][=Branch1] | c15cnc7s1.C16CCOCC1.C17CCCO1.CC46.C35=O.O34 |
CC(C)N(C)C(=O)NC1CCN(c2ccccc2Cl)C1=O | 1291548 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][N][=O] | C16CCN7C1=O.c17ccccc1Cl.CC5C.N35C.C34=O.N46 |
Cc1cc(CO)nn1-c1ccccc1C(=O)OC(C)(C)C | 850981 | [C][C][=C][C][Branch1][Ring1][C][O][=N][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | Cc1cc5nn16.c16ccccc14.C3(C)(C)C.C24=O.C5O.O23 |
CC1CN(C(=O)CSc2ccccc2N)CCO1 | 485641 | [C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][Ring1][P] | CC1CN3CCO1.c15ccccc1N.C3(=O)C4.S45 |
CC(=O)NCC(=O)NCC(=O)NCc1ccnc(C)n1 | 679598 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][C][C][=N][Ring1][#Branch1] | c18ccnc(C)n1.C5C3=O.C6C4=O.CC2=O.N25.N36.N47.C78 |
Cc1nc(CNCC2(O)CCCN(CC(C)(C)C)C2=O)cs1 | 753066 | [C][C][=N][C][Branch2][Ring1][O][C][N][C][C][Branch1][C][O][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][=O][=C][S][Ring2][Ring1][Branch1] | C17(O)CCCN5C1=O.Cc1nc6cs1.C5C(C)(C)C.C36.N34.C47 |
O=C(Nc1ccccc1C(=O)N1CCOCC1)c1cccnc1 | 8492 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccccc16.N13CCOCC1.c15cccnc1.O=C25.C36=O.N24 |
Cc1ccc(S(C)(=O)=O)cc1C(=O)OC(C)c1cccc(F)c1 | 769517 | [C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Cc1ccc(S(C)(=O)=O)cc14.c15cccc(F)c1.C24=O.C35C.O23 |
Cc1occc1CN(C)C(=O)NCc1cccc(C(F)(F)F)c1 | 772525 | [C][C][O][C][=C][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c17cccc8c1.Cc1occc16.C8(F)(F)F.N24C.C23=O.C46.N35.C57 |
COCCCN1CN(c2ccc(C)cc2)c2nc(C)c(C)c(=O)n2C1 | 1035450 | [C][O][C][C][C][N][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][Branch1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][Ring2][Ring1][Ring2] | N14CN5c2nc(C)c(C)c(=O)n2C1.c15ccc(C)cc1.C3CC4.CO3 |
C#CCNC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1 | 296350 | [C][#C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | C3(=O)CCC5=O.c15ccc6cc1.c16ccccc1.C#CC4.N34 |
Cc1cc(C(F)(F)F)nn1CC(=O)Nc1cccc(O)c1 | 40025 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | Cc1cc5nn14.c13cccc(O)c1.C5(F)(F)F.C4C2=O.N23 |
COc1ccc(-n2nc(CSc3nnnn3C)cc2O)cc1 | 201281 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][N][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][Ring1][=N][O][C][=C][Ring2][Ring1][Ring2] | c14ccc7cc1.n17nc6cc1O.c18nnnn1C.CO4.C56.S58 |
Cc1cccc(NC(=O)CN(C)C(=O)c2ccc3[nH]nnc3c2)c1C | 233161 | [C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1][C] | c18ccc2[nH]nnc2c1.Cc1cccc7c1C.C4(=O)C6.N56C.C58=O.N47 |
N#CC1(NC(=O)c2nccc3ccccc23)CCC2(CC1)OCCO2 | 954400 | [N][#C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch1][C][C][Ring2][Ring1][Ring1][O][C][C][O][Ring1][#Branch1] | N#CC15CCC2(CC1)OCCO2.c16nccc2ccccc12.C46=O.N45 |
CCOc1cc(S(=O)(=O)NCCOC)ccc1F | 53732 | [C][C][O][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Ring1][=C][F] | c14cc(S6(=O)=O)ccc1F.C5C3.CC2.O24.N56.O3C |
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