SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(CCc1ccc2c(c1)OCO2)NC(C1CC1)C1CC1 | 356041 | [O][=C][Branch2][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] | c17ccc2c(c1)OCO2.O=C3CC7.C456.C15CC1.C16CC1.N34 |
Nc1ccc(C(=O)NCc2ccc(F)c(F)c2)nn1 | 722133 | [N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][=N][Ring2][Ring1][C] | c16ccc(F)c(F)c1.Nc1ccc5nn1.C35=O.N34.C46 |
CC(=O)c1ccc(SCC(=O)N2CCC(C)CC2)cc1 | 797371 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][P] | c15ccc6cc1.N13CCC(C)CC1.C4C3=O.CC5=O.S46 |
Cc1cnn(CC2CCCN2C(=O)c2ccsc2)c1 | 958161 | [C][C][C][=N][N][Branch2][Ring1][Ring2][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=Ring2][Ring1][C] | Cc1cnn5c1.C16CCCN13.c14ccsc1.C34=O.C56 |
CC(OCc1ccccc1)C(=O)Nc1cc(F)ccc1F | 448864 | [C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c15cc(F)ccc1F.c16ccccc1.CC3C2=O.O34.C46.N25 |
COc1cccc2cc(C(=O)OCC(F)(F)F)oc12 | 1085747 | [C][O][C][=C][C][=C][C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][O][C][Ring1][P][=Ring1][=N] | c15cccc2cc6oc12.C4C(F)(F)F.C36=O.CO5.O34 |
CCC1COCCN1C(=O)c1noc(C)c1COC | 1151651 | [C][C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C] | C15COCCN12.c14noc(C)c16.C24=O.CC5.C36.O3C |
Cc1ccc(CNCC(=O)Nc2ccc(F)cc2)cc1F | 1048062 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][F] | Cc1ccc7cc1F.c16ccc(F)cc1.C5C3=O.C47.N45.N36 |
O=C(c1ccc[nH]1)N1CCC(CN2CCOCC2)CC1 | 1166235 | [O][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N] | N13CCC6CC1.N14CCOCC1.c15ccc[nH]1.O=C35.C46 |
CC(c1ccccc1)N(C)C(=O)c1ccc2c(c1)OCC(=O)N2 | 1671905 | [C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c15ccc2c(c1)OCC(=O)N2.c16ccccc1.CC46.N34C.C35=O |
Cc1cc(C(=O)Nc2nc3ccc(F)cn3n2)cc(=O)[nH]1 | 1545728 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][N][=C][C][=C][C][Branch1][C][F][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring2] | c15nc2ccc(F)cn2n1.Cc1cc6cc(=O)[nH]1.C46=O.N45 |
COc1ccccc1CNC(=O)c1c(C)cc(C)[nH]c1=O | 1190838 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O] | c15c(C)cc(C)[nH]c1=O.c13ccccc16.C25=O.CO3.C46.N24 |
CCn1nc(C)c(Cl)c1C(=O)NCc1cccc(C)c1 | 542520 | [C][C][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | n15nc(C)c(Cl)c14.c16cccc(C)c1.C24=O.CC5.N23.C36 |
CCNC(=O)C1CC(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c21 | 315174 | [C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][C][=Ring1][=N][Ring2][Ring1][C] | C4(=O)C1CC(=O)Nc2nc6[nH]c(=O)c21.N16CCCCC1.CC5.N45 |
O=C(C(c1ccccc1F)N1CCOCC1)N1CCNCC1 | 423782 | [O][=C][Branch2][Ring1][Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1] | c14ccccc1F.N13CCOCC1.N12CCNCC1.O=C2C34 |
Cc1cc2c(cc1F)CCNC2CNC(=O)c1ccccc1 | 1092950 | [C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][C][N][C][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cc2c(cc1F)CCNC2C4.c15ccccc1.C35=O.N34 |
CCc1onc(C)c1NC(=O)NCc1cccc(COC(C)(C)C)c1 | 1907762 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][N] | c18onc(C)c17.c19cccc%10c1.C5(C)(C)C.C23=O.CC8.N27.N36.C69.C4%10.O45 |
CC(CCc1ccc(O)cc1)NC(=O)Nc1nnc(C(C)C)s1 | 586410 | [C][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2] | c17ccc(O)cc1.c15nnc6s1.CC4CC7.C23=O.C6(C)C.N24.N35 |
O=C(COCC(F)(F)F)Nc1ccc2c(c1)C(=O)CCC2 | 1900844 | [O][=C][Branch1][N][C][O][C][C][Branch1][C][F][Branch1][C][F][F][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.C5C(F)(F)F.O=C3C4.O45.N36 |
COc1ccc2nc(NC(=O)C3COc4ccccc43)sc2c1 | 1718152 | [C][O][C][=C][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][S][C][Ring1][P][=C][Ring2][Ring1][Branch1] | C5(=O)C1COc2ccccc21.c16ccc2nc7sc2c1.CO6.N57 |
CN(c1ccccc1)c1ccccc1C(=O)NCCCO | 1561467 | [C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][O] | c15ccccc16.c14ccccc1.C3CCO.CN45.C26=O.N23 |
Cc1ccc(C(=O)NC(CN2CCOCC2)c2ccccc2)cc1C | 248268 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][C] | Cc1ccc6cc1C.N15CCOCC1.c17ccccc1.C47C5.C36=O.N34 |
Cc1ccc(CCNC(=O)c2ccc3c(c2)nc(C)c(=O)n3C)cc1 | 863019 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Branch2] | c16ccc2c(c1)nc(C)c(=O)n2C.Cc1ccc7cc1.C7C5.C46=O.N45 |
CN(Cc1ccccc1N1CCOCC1)C(=O)NCc1cc[nH]n1 | 645515 | [C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][NH1][N][=Ring1][Branch1] | c18ccccc16.N16CCOCC1.c17cc[nH]n1.CN24.C23=O.C48.N35.C57 |
CCCn1c(C)cc(-c2csc(N3CCOCC3)n2)c1C | 795550 | [C][C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][C][C][=C][S][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][O][=C][Ring1][P][C] | n15c(C)cc6c1C.c16csc4n1.N14CCOCC1.CCC5 |
COc1c(CNCc2cc(-c3ccccc3)no2)c(C)nn1C | 1675014 | [C][O][C][=C][Branch2][Ring1][Branch1][C][N][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Branch1][C][C][=N][N][Ring2][Ring1][Ring2][C] | c14c8c(C)nn1C.c17cc9no1.c19ccccc1.CO4.C58.N56.C67 |
O=C(c1cccc2[nH]ccc12)N1CCC(Nc2cccnc2)C1 | 1574231 | [O][=C][Branch1][=C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N] | c16cccc2[nH]ccc12.N13CCC5C1.c14cccnc1.O=C36.N45 |
CC1=C(C(=O)N2CCOCC2)C(c2ccccc2Cl)NC(=O)N1 | 121669 | [C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1] | CC1=C(C3=O)C4NC(=O)N1.c14ccccc1Cl.N13CCOCC1 |
CCc1ccc(C(=O)N2CCC(C)(O)C(C)(C)C2)s1 | 1741871 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][S][Ring1][P] | N13CCC(C)(O)C(C)(C)C1.c15ccc4s1.C34=O.CC5 |
Cc1ccc(C)c(OC2CCN(C(=O)NCc3ccccn3)CC2)c1 | 753019 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][S][=C][Ring2][Ring1][Branch2] | Cc1ccc(C)c7c1.C16CCN4CC1.c19ccccn1.C45=O.O67.N58.C89 |
Cc1cc(=O)c2cc(C(=O)NCc3ccccn3)ccc2[nH]1 | 258379 | [C][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][S][NH1][Ring2][Ring1][Branch1] | Cc1cc(=O)c2cc6ccc2[nH]1.c17ccccn1.C46=O.N45.C57 |
O=C(Cn1nnc(-c2cccc(F)c2)n1)NCC1CCCO1 | 196392 | [O][=C][Branch2][Ring1][=Branch1][C][N][N][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][N][N][C][C][C][C][C][O][Ring1][Branch1] | c17cccc(F)c1.n15nnc7n1.C16CCCO1.O=C3C5.N34.C46 |
Cc1[nH]ncc1S(=O)(=O)N1CCCCC1C(N)=O | 1639909 | [C][C][NH1][N][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][N][=O] | Cc1[nH]ncc1S2(=O)=O.N12CCCCC13.C3(N)=O |
N#Cc1ccc(-c2cccnc2)nc1SCCC1OCCO1 | 122739 | [N][#C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][N][S][C][C][C][O][C][C][O][Ring1][Branch1] | N#Cc1ccc6nc15.c16cccnc1.C14OCCO1.C3C4.S35 |
COCc1ccc(C(=O)NC(c2nc3ccccc3[nH]2)C(C)C)cc1 | 1651698 | [C][O][C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1] | c18nc2ccccc2[nH]1.c19ccc7cc1.C68C(C)C.C47=O.CO5.C59.N46 |
COc1cccc(NC(=O)CCc2nnc(-c3ccccc3)o2)c1 | 363732 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][=C][Ring2][Ring1][=Branch1] | c15cccc6c1.c17nnc8o1.c18ccccc1.C4(=O)CC7.CO5.N46 |
O=C(c1ccc(O)cc1)C1CCN(C(=O)NCC2CCOC2)CC1 | 626329 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1][C][C][Ring1][#C] | c17ccc(O)cc1.C16CCN3CC1.C18CCOC1.O=C67.C34=O.N45.C58 |
O=C(Nc1nc2cc3c(cc2s1)OCCO3)C1CC=CCC1 | 216772 | [O][=C][Branch2][Ring1][#Branch1][N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][C][C][O][Ring1][=Branch2][C][C][C][=C][C][C][Ring1][=Branch1] | c15nc2cc3c(cc2s1)OCCO3.C16CC=CCC1.O=C46.N45 |
Cc1cc2c(c(C(O)COc3ccccc3)c1)NC(=O)C2 | 799245 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][#C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][N][C][=Branch1][C][=O][C][Ring2][Ring1][C] | Cc1cc6c2c(c1)CC(=O)N2.c15ccccc1.C6(O)C4.O45 |
Cc1cccc(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1 | 283714 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][O][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | S4(=O)(=O)c1cc2c(cc1C)NC(=O)CO2.Cc1cccc5c1.N45 |
CN(CCc1ccccn1)C(=O)c1c[nH]nc1-c1ccccc1F | 1297244 | [C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccccc1F.c15ccccn1.c14c[nH]nc16.CN23.C3C5.C24=O |
CC(C)c1nc(COc2cccc(-c3nnco3)c2)cs1 | 1216028 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][=C][Ring1][O][=C][S][Ring2][Ring1][C] | c15cccc8c1.c16nc7cs1.c18nnco1.CC6C.C47.O45 |
CC(NC(=O)NCCc1ccc(F)cc1F)C1CCCO1 | 955843 | [C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][C][C][O][Ring1][Branch1] | c17ccc(F)cc1F.C16CCCO1.CC46.C23=O.C5C7.N24.N35 |
C=CCCCN(C)C(=O)C1CCCN(C(=O)NCC(C)C)C1 | 1182749 | [C][=C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Ring1][=N] | C17CCCN3C1.C=CCCC5.C6C(C)C.N25C.C27=O.C34=O.N46 |
N#CCCn1c(-c2ccccc2)nc2ccc(F)cc21 | 1104024 | [N][#C][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][S] | n13c4nc2ccc(F)cc21.c14ccccc1.N#CCC3 |
CC(=O)c1cc(C(=O)OC(C)C(=O)N2CCc3ccccc32)n(C)c1 | 174406 | [C][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][Branch1][C][C][C][=Ring2][Ring1][=Branch1] | N15CCc2ccccc21.c18cc7n(C)c1.C6(C)C5=O.CC8=O.C47=O.O46 |
Cc1cc(NC(=O)NC(C)CCCO)ccc1C(N)=O | 1310381 | [C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][O][=C][C][=C][Ring1][S][C][Branch1][C][N][=O] | Cc1cc5ccc16.C4(C)CCCO.C23=O.C6(N)=O.N25.N34 |
Cc1ccc(NCC(=O)NC2(C#N)CCCCC2)cc1-n1cnnn1 | 385244 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][N][C][=N][N][=N][Ring1][Branch1] | Cc1ccc6cc17.C15(C#N)CCCCC1.n17cnnn1.C4C3=O.N46.N35 |
Cc1nnc(NC(=O)c2cc3cc(Br)ccc3o2)s1 | 399943 | [C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][S][Ring2][Ring1][C] | c16cc2cc(Br)ccc2o1.Cc1nnc5s1.C46=O.N45 |
CC(C)Oc1ccc(Br)cc1NC(=O)N1CCC(O)C1 | 1487643 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1] | c15ccc(Br)cc16.N13CCC(O)C1.CC4C.C23=O.O45.N26 |
Cc1ccc(-n2nc(C)c(C(=O)N(C)C)n2)cc1Cl | 822962 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][N][=C][Branch1][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][Ring1][O][C][=C][Ring1][P][Cl] | Cc1ccc5cc1Cl.n15nc4c(C)n1.C34=O.N3(C)C |
O=C(Nc1cccc(-n2cnnc2)c1)c1cn(Cc2ccccc2)nn1 | 423497 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][N] | c14cccc8c1.c15cn6nn1.c17ccccc1.n18cnnc1.O=C35.N34.C67 |
CCCn1c(=O)c(C(=O)NC2CC2)nn(-c2ccc(C)cc2)c1=O | 525705 | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring2][=O] | n16c(=O)c5nn7c1=O.c17ccc(C)cc1.CCC6.C35=O.C14CC1.N34 |
COC(=O)c1cc(-c2ccc(Br)cc2)on1 | 56320 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][N][=Ring1][N] | c15ccc(Br)cc1.c14cc5on1.C34=O.CO3 |
O=C(CCc1nc(-c2cccs2)no1)NCc1cn[nH]n1 | 1536624 | [O][=C][Branch2][Ring1][Ring1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][N][C][C][C][=N][NH1][N][=Ring1][Branch1] | c15nc7no1.O=C3CC5.c17cccs1.c16cn[nH]n1.N34.C46 |
COCc1ccc(C(=O)N(C)Cc2ccc(OC)c(F)c2)o1 | 1535384 | [C][O][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][O][Ring2][Ring1][Ring1] | c19ccc5c(F)c1.c18ccc7o1.C37=O.N36C.CO4.C48.C69.O5C |
Cn1cc(C(=O)Nc2cccc(Cl)c2)c(-c2cccs2)n1 | 219189 | [C][N][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][Ring2] | Cn1cc5c6n1.c14cccc(Cl)c1.c16cccs1.C35=O.N34 |
CCC(CC)n1ccc(C(=O)Nc2ccc(N3CCNC3=O)cc2)n1 | 1367014 | [C][C][C][Branch1][Ring1][C][C][N][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][=C][Ring1][N][=N][Ring2][Ring1][Ring2] | c15ccc8cc1.n17ccc6n1.N18CCNC1=O.CCC7CC.C46=O.N45 |
Cc1ccc2oc(=O)c(S(=O)(=O)N3CCCC(C)C3)cc2c1 | 282848 | [C][C][=C][C][=C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2oc(=O)c(S4(=O)=O)cc2c1.N14CCCC(C)C1 |
O=C(NCc1ccco1)c1ccc2c(c1)CCCN2 | 310631 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1] | c15ccc2c(c1)CCCN2.c16ccco1.O=C35.N34.C46 |
Cc1ccc(C(=O)N2CCC(OCC(C)C)CC2)c(O)c1 | 1223117 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][C][Ring1][O][C][Branch1][C][O][=C][Ring2][Ring1][Ring2] | Cc1ccc6c(O)c1.N13CCC5CC1.C4C(C)C.C36=O.O45 |
Cc1cc2oc(C(=O)Nc3cccnc3)cc(=O)c2cc1C | 113020 | [C][C][=C][C][O][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][C][=Ring1][S][C][=C][Ring2][Ring1][Ring2][C] | Cc1cc2oc6cc(=O)c2cc1C.c15cccnc1.C46=O.N45 |
COC(=O)c1n[nH]c2ccc(NC(=O)c3cccs3)cc12 | 378136 | [C][O][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][P][Ring1][=C] | c17n[nH]c2ccc6cc12.c18cccs1.C47=O.C58=O.CO4.N56 |
Cc1ccc(C(=O)N2CCN(C(=O)C(C)C)CC2)c(C)c1 | 245728 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5c(C)c1.N13CCN4CC1.C4(=O)C(C)C.C35=O |
CN(C(=O)Cc1ccccc1)C(C#N)c1ccc2c(c1)OCO2 | 714097 | [C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.c15ccccc1.C3(=O)C5.C46C#N.CN34 |
Cn1c(C(C#N)C(=O)CCSc2ccccn2)nc2ccccc21 | 1315721 | [C][N][C][Branch2][Ring1][Branch1][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | Cn1c4nc2ccccc21.C4(C#N)C(=O)CC3.c15ccccn1.S35 |
CCOc1cc(CN2CC(C)OCC2C)ccc1OC | 1420054 | [C][C][O][C][=C][C][Branch1][=C][C][N][C][C][Branch1][C][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][Ring1][#C][O][C] | c14cc7ccc15.N16CC(C)OCC1C.CC3.O34.C67.O5C |
CCN(CC)C(=O)CCC(=O)N(C)c1ccccc1F | 1297530 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C2(=O)CCC3=O.c16ccccc1F.N245.N36C.CC4.C5C |
Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)N(C)CC(C)C | 843933 | [C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][C] | Cc1ccc8cc17.C5C(F)(F)F.C6C(C)C.C28=O.C34=O.N46C.N25.N37 |
CCN(CC)C(=O)c1cc(SC)ccc1Cl | 901186 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][S][C][=C][C][=C][Ring1][Branch2][Cl] | c15cc6ccc1Cl.N234.C25=O.CC3.C4C.S6C |
Nc1cccc(Cn2c(C3CC3)nc3cccc(F)c32)c1 | 1102117 | [N][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring1][=N][=C][Ring2][Ring1][Ring2] | n14c6nc2cccc(F)c21.Nc1cccc5c1.C16CC1.C45 |
CCc1onc(C)c1NC(=O)c1ccc(-n2ccnc2)nc1 | 1329675 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O] | c16onc(C)c14.c15ccc7nc1.n17ccnc1.C35=O.CC6.N34 |
COc1ccccc1CNC(=O)COc1cc(C)ccc1C | 1589051 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C] | c15cc(C)ccc1C.c14ccccc17.C2(=O)C3.CO4.C67.N26.O35 |
COCC(NC(=O)c1ccc(Cl)cc1C)C(N)=O | 1731779 | [C][O][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Branch1][C][N][=O] | c15ccc(Cl)cc1C.C3C4C(N)=O.C25=O.CO3.N24 |
CNC(=O)COc1ccc(CNc2ncc(Cl)cc2F)cc1 | 1224919 | [C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][#C][C][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][=C][Ring1][S] | c17ncc(Cl)cc1F.c15ccc8cc1.C3(=O)C4.CN3.O45.C68.N67 |
NC(=O)c1cc(Cl)ccc1NC(=O)c1ccsc1 | 916342 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | c14cc(Cl)ccc13.c15ccsc1.NC4=O.C25=O.N23 |
COc1ccc(CC(=O)N2CCNC(=O)C2)cc1OC | 365708 | [C][O][C][=C][C][=C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring1][S][O][C] | c14ccc6cc15.N13CCNC(=O)C1.C6C3=O.CO4.O5C |
NC(=O)Nc1ccc(NC(=O)Cc2ccc[nH]2)cc1 | 1335834 | [N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][#C] | c15ccc6cc1.c17ccc[nH]1.C4(=O)C7.NC3=O.N35.N46 |
CC(C)(C)CC(=O)NCC(=O)N=c1[nH]c2ccccc2[nH]1 | 1666289 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | C4C(=O)N=c1[nH]c2ccccc2[nH]1.CC(C)(C)CC3=O.N34 |
O=C(Nc1cccc(F)c1)N1CCCC1c1ccc(O)cc1 | 1893699 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c14cccc(F)c1.c15ccc(O)cc1.N13CCCC15.O=C23.N24 |
O=C(NCC1CCC1)c1ccc(-n2cccn2)nc1 | 643293 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=C][Ring1][O] | c15ccc7nc1.n17cccn1.C16CCC1.O=C35.N34.C46 |
CCc1ccc(-c2[nH]ncc2C(=O)NCc2ccccc2OC)cc1 | 1698353 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][NH1][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][#Branch1] | c17ccc9cc1.c18ccccc14.c19[nH]ncc16.C36=O.CC7.N35.C58.O4C |
CC(=O)N1CCN(CCC(O)c2ccc(Cl)cc2)CC1 | 1838156 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][P] | N13CCN4CC1.c15ccc(Cl)cc1.C4CC5O.CC3=O |
CC(C)(C)Oc1cc(CNC(=O)Nc2ccc(CC#N)cc2)ccn1 | 1742085 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2][=C][C][=N][Ring2][Ring1][Ring2] | c16cc9ccn1.c18ccc%10cc1.CC5(C)C.C34=O.C%10C#N.O56.C79.N37.N48 |
COC(=O)C1CCN(C(=O)c2ccc(C)c(O)c2)CC1 | 315514 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][Branch2][C][C][Ring1][S] | c16ccc(C)c(O)c1.C15CCN4CC1.C35=O.C46=O.CO3 |
Nc1ccc(NS(=O)(=O)c2cccnc2)c(Cl)c1 | 307049 | [N][C][=C][C][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][P] | S3(=O)(=O)c1cccnc1.Nc1ccc4c(Cl)c1.N34 |
COc1ccc(OC)c(Cc2nc(-c3cccc(N)c3)cs2)c1 | 794269 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch1][C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][S][Ring1][N][=C][Ring2][Ring1][Branch1] | c14ccc5c7c1.c18cccc(N)c1.c16nc8cs1.CO4.O5C.C67 |
CC(NC(=O)c1c[nH]c2cccc(F)c12)C(C)N1CCOCC1 | 1914978 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c16c[nH]c2cccc(F)c12.N15CCOCC1.CC4C5C.C36=O.N34 |
CN(CC1CCCN1C(=O)OC(C)(C)C)c1nc2ncccc2[nH]1 | 1449083 | [C][N][Branch2][Ring1][=Branch1][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c17nc2ncccc2[nH]1.C18CCCN14.C5(C)(C)C.CN67.C34=O.C68.O35 |
CCCCCCC(C)NC(=O)N1CCOC(C(N)=O)C1 | 1665294 | [C][C][C][C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2] | CCCCCCC4C.N13CCOC5C1.C23=O.C5(N)=O.N24 |
CC(C)CC(C(=O)NCc1cccs1)N1Cc2ccccc2C1=O | 333130 | [C][C][Branch1][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O] | N15Cc2ccccc2C1=O.CC(C)CC5C3=O.c16cccs1.N34.C46 |
NC(=O)CSc1nccn1-c1c(F)cccc1F | 787520 | [N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c13c(F)cccc1F.c14nccn13.NC(=O)C2.S24 |
CCc1ccc(-n2nnc(C(=O)Nc3cc(C)on3)c2C)cc1 | 199305 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][N][=N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=C][Ring1][=C][C][C][=C][Ring2][Ring1][Branch1] | c17ccc8cc1.n18nnc6c1C.c15cc(C)on1.C46=O.CC7.N45 |
Cc1cccc(NC(=O)CSc2nc(C)c(C)c(=O)[nH]2)c1C | 108204 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C] | c16nc(C)c(C)c(=O)[nH]1.Cc1cccc5c1C.C3(=O)C4.N35.S46 |
Cc1cc(C)c(C(=O)Nc2nc(C)ns2)c(C)c1 | 1739531 | [C][C][=C][C][Branch1][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=N][S][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][P] | Cc1cc(C)c5c(C)c1.c14nc(C)ns1.C35=O.N34 |
Cc1noc(C)c1CN(C)C(=O)C1CC(=O)Nc2ccccc21 | 635121 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | C3(=O)C1CC(=O)Nc2ccccc21.Cc1noc(C)c15.N34C.C45 |
CC(O)CN1CCN(C(=O)C(C)(C)n2cc(Cl)cn2)CC1 | 958952 | [C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][C][C][Ring1][P] | N14CCN3CC1.C3(=O)C5(C)C.n15cc(Cl)cn1.CC(O)C4 |
CCn1cc(NC(=O)c2cccc3[nH]ccc23)cn1 | 470807 | [C][C][N][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=N][Ring1][P] | c16cccc2[nH]ccc12.n17cc5cn1.C46=O.CC7.N45 |
COc1ccc(-c2nc(COc3ccc(C)nc3)co2)cc1 | 1476485 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][=C][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c15ccc8cc1.c16ccc(C)nc1.c18nc7co1.CO5.C47.O46 |
CCCN(C)C(=O)NCCc1ccc(OC)c(OC)c1 | 696519 | [C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c18ccc4c5c1.CCC6.N26C.C23=O.C7C8.N37.O4C.O5C |
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