SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CS(=O)(=O)c1cc(N)ccc1Br | 1015297 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Br] | CS(=O)(=O)c1cc(N)ccc1Br |
Cc1ccc(N2CCC3C2CCC(=O)N3CC2CCOCC2)nn1 | 1493756 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][C][O][C][C][Ring1][=Branch1][N][=N][Ring2][Ring1][#Branch1] | N14CCC2C1CCC(=O)N25.Cc1ccc4nn1.C16CCOCC1.C56 |
CCC1CCC(NC(=O)c2cccc(N3CCOC3=O)c2)CC1 | 1209567 | [C][C][C][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][N][C][C][Ring2][Ring1][Branch1] | C17CCC5CC1.c16cccc8c1.N18CCOC1=O.C46=O.CC7.N45 |
Cc1cc2c(cc1C)N(CC(=O)Nc1ccccc1C)C(=O)CN2 | 795352 | [C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][N][Ring2][Ring1][Branch1] | Cc1cc2c(cc1C)N(CC3=O)C(=O)CN2.c14ccccc1C.N34 |
Nc1nc(N2CCCCC2)ncc1C(=O)NC1CC1 | 1132451 | [N][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | Nc1nc4ncc16.N14CCCCC1.C36=O.C15CC1.N35 |
COc1c(C)cc(C)cc1C(=O)c1cccc(N)c1 | 973637 | [C][O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | c12c3cc(C)cc1C.c14cccc(N)c1.C34=O.CO2 |
CCC(C)NC(=O)C(C)NC(=O)c1sc(C)cc1OC(F)F | 1204768 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][O][C][Branch1][C][F][F] | c17sc(C)cc14.C2(=O)C6C.CCC5C.O4C(F)F.C37=O.N25.N36 |
Cn1cccc1C(=O)CSc1ncnc2ccccc12 | 201521 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c15ncnc2ccccc12.Cn1cccc14.C4(=O)C3.S35 |
COc1ccc(CCNC(=O)Cc2ccc(-n3cccc3)cc2)cc1 | 477205 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | c15ccc7cc1.c18ccc9cc1.n19cccc1.C4(=O)C8.C7C6.CO5.N46 |
CC(NC(=O)NCC(O)C(C)(C)C)C(=O)N1CCCCC1C | 1162436 | [C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C] | C6C(O)C(C)(C)C.N14CCCCC1C.CC5C4=O.C23=O.N25.N36 |
O=C(COc1ccccc1)N1CC2OCC(=O)N(CC3CC3)C2C1 | 1496231 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][O][C][Ring1][=C] | N14CC2OCC(=O)N7C2C1.c16ccccc1.O=C4C5.C18CC1.O56.C78 |
N#Cc1cc(NC(=O)c2ccn(-c3ccccc3Cl)n2)ccc1F | 1717133 | [N][#C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][N][=C][C][=C][Ring2][Ring1][Branch1][F] | N#Cc1cc5ccc1F.c17ccccc1Cl.c16ccn7n1.C46=O.N45 |
COc1ccc(C(=O)NCCOc2cccc(C)c2)cc1F | 154097 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][F] | c15ccc8cc1F.c16cccc(C)c1.C38=O.C7C4.CO5.N37.O46 |
CC(=O)c1ccc(NC(=O)NC(C)C(=O)NCc2ccccc2)cc1 | 771745 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c19ccc8cc1.c1%10ccccc1.C6(C)C5=O.CC9=O.C34=O.N38.N46.N57.C7%10 |
Cn1c(SCC(=O)NCCOc2ccccc2)nc2ccccc21 | 147706 | [C][N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | Cn1c8nc2ccccc21.c15ccccc1.C7C3=O.C6C4.S78.N36.O45 |
CC1c2ccsc2CCN1C(=O)c1ccc(-n2ccnc2)nc1 | 374843 | [C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O] | CC1c2ccsc2CCN13.c14ccc5nc1.n15ccnc1.C34=O |
CC1CCCC1NC(=O)c1n[nH]c(=O)c2ccccc12 | 970531 | [C][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c15n[nH]c(=O)c2ccccc12.CC1CCCC14.C35=O.N34 |
CC(C)CCNC(=O)N1CCN(C(=O)c2ccco2)CC1 | 471060 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] | N14CCN5CC1.CC(C)CC6.c17ccco1.C34=O.C57=O.N36 |
Cc1cnn(-c2ccc(C(C)NC(=O)c3cc(C)no3)cc2F)c1 | 1237114 | [C][C][C][=N][N][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][Ring1][P][F][C][=Ring2][Ring1][#Branch1] | c18ccc7cc1F.Cc1cnn8c1.c16cc(C)no1.C57C.C46=O.N45 |
Cc1ccc(CC(=O)NCCNC(=O)c2ccco2)s1 | 778761 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][Ring2][Ring1][Ring1] | Cc1ccc8s1.c17ccco1.C8C3=O.C5C6.C47=O.N35.N46 |
O=C(CCn1c(=O)oc2ccccc21)OC1CCCC1 | 1850924 | [O][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][C][C][C][C][C][Ring1][Branch1] | n15c(=O)oc2ccccc21.O=C3CC5.C14CCCC1.O34 |
Cc1ccc(C(C)(O)CNc2nn3cc(C(C)(C)C)nc3s2)o1 | 1479493 | [C][C][=C][C][=C][Branch2][Ring1][S][C][Branch1][C][C][Branch1][C][O][C][N][C][=N][N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][=Branch2][S][Ring1][N][O][Ring2][Ring1][=Branch1] | c15nn2cc7nc2s1.Cc1ccc6o1.C6(C)(O)C4.C7(C)(C)C.N45 |
Cc1ccc(N2CCC(NC(=O)CC(C)(C)C)C2=O)cc1 | 1087518 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5cc1.N15CCC4C1=O.C3(=O)CC(C)(C)C.N34 |
O=C1CN(C(=O)c2ccccn2)c2ccncc2N1 | 1922720 | [O][=C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C] | O=C1CN3c2ccncc2N1.c14ccccn1.C34=O |
C=CCOC(=O)COc1ccc2c(=O)c(Cl)coc2c1 | 1646372 | [C][=C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][O][C][Ring1][Branch2][=C][Ring1][N] | c16ccc2c(=O)c(Cl)coc2c1.C3(=O)C5.C=CC4.O34.O56 |
CCC(NC(=O)N(C)CC1CCCO1)c1ccc(OC)cc1 | 1137429 | [C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c18ccc4cc1.C17CCCO1.CCC58.C23=O.N36C.N25.C67.O4C |
CCOC(=O)c1ccc(NC(=O)c2cc(C3CC3)on2)cc1 | 371971 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2][C][=C][Ring1][P] | c19ccc7cc1.c18cc%10on1.C49=O.C58=O.C1%10CC1.CC6.O46.N57 |
CCOc1ccccc1C(=O)NCCn1c(C)nc2ccccc21 | 1783560 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n18c(C)nc2ccccc21.c15ccccc17.C37=O.C6C8.CC4.O45.N36 |
Cc1ccc(C)c(OCC(O)Cn2nc(-c3cccs3)oc2=O)c1 | 378655 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][O][C][C][Branch1][C][O][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][#Branch1] | Cc1ccc(C)c5c1.n16nc7oc1=O.C4C(O)C6.c17cccs1.O45 |
COC(=O)c1csc(NC(=O)NCc2ncn(C)n2)c1 | 1423181 | [C][O][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=C][Ring1][S] | c18csc7c1.c19ncn(C)n1.C38=O.C45=O.CO3.N47.N56.C69 |
O=C(CNC(=O)c1ccsc1)Nc1ccnn1Cc1ccccc1 | 938274 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccnn17.c18ccccc1.c16ccsc1.O=C2C4.C36=O.N34.N25.C78 |
O=C(c1scnc1C1CC1)N1CCC2(CC1)OCCO2 | 1909377 | [O][=C][Branch1][=N][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | N13CCC2(CC1)OCCO2.c14scnc15.O=C34.C15CC1 |
CC(C)n1cc(Cl)cc1C(=O)Nc1ccc(O)cc1 | 483853 | [C][C][Branch1][C][C][N][C][=C][Branch1][C][Cl][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | n15cc(Cl)cc14.c13ccc(O)cc1.CC5C.C24=O.N23 |
C=CCn1nnnc1SCC(=O)Nc1ccc(CC)cc1 | 165593 | [C][=C][C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2] | c14ccc6cc1.n15nnnc17.C3C2=O.C=CC5.S37.N24.C6C |
Nc1c(C(=O)NCc2ccccc2)nsc1C(=O)NC1CCCC1 | 449154 | [N][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][S][C][=Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | Nc1c7nsc18.c19ccccc1.C16CCCC1.C37=O.C48=O.N35.C59.N46 |
CCC(C)n1ncc(C(=O)NC2CC=CC2)c1C1CC1 | 1356510 | [C][C][C][Branch1][C][C][N][N][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][=C][C][Ring1][Branch1][=C][Ring1][=N][C][C][C][Ring1][Ring1] | n16ncc5c17.C14CC=CC1.CCC6C.C35=O.C17CC1.N34 |
CCOc1ncccc1C(=O)N(C)Cc1ccc(OC(F)F)cc1 | 1039367 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c14ncccc17.c18ccc5cc1.O5C(F)F.C27=O.N26C.CC3.O34.C68 |
Cc1cnc(C(=O)NCc2ccccc2Cn2cccn2)cn1 | 1791182 | [C][C][=C][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][C][=N][Ring2][Ring1][=Branch1] | Cc1cnc5cn1.c17ccccc18.n16cccn1.C35=O.N34.C47.C68 |
CCCC(=O)Nc1ccc(C(=O)Nc2nnc(COC)s2)cc1 | 1770625 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Ring2][C][O][C][S][Ring1][Branch2][C][=C][Ring1][P] | c17ccc8cc1.c16nnc9s1.CCCC3=O.C48=O.N37.N46.C59.O5C |
C=CCOCC1c2nnn(C)c2CCN1Cc1ccccn1 | 1493051 | [C][=C][C][O][C][C][C][N][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | C4C1c2nnn(C)c2CCN15.c16ccccn1.C=CC3.O34.C56 |
CSc1ncc(CN(CCO)Cc2cccs2)cn1 | 260713 | [C][S][C][=N][C][=C][Branch1][S][C][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][S][Ring1][Branch1][C][=N][Ring1][P] | c18ncc7cn1.c16cccs1.N345.C4CO.CS8.C37.C56 |
CCCCS(=O)(=O)NCC#Cc1ccccc1Cl | 1523200 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | C2C#Cc1ccccc1Cl.CCCCS3(=O)=O.N23 |
CCCOc1ccc(C2CC(=O)Nc3cc4c(cc32)OCCO4)cc1 | 92722 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][O][C][C][O][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c16ccc(C2CC(=O)Nc3cc4c(cc32)OCCO4)cc1.CCC5.O56 |
CN1CCN(S(=O)(=O)c2ccc(NC(C)(C)C)nc2)CC1 | 514358 | [C][N][C][C][N][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][O][C][C][Ring2][Ring1][Ring2] | S4(=O)(=O)c1ccc5nc1.CN1CCN4CC1.C3(C)(C)C.N35 |
CS(=O)(=O)N1CC2OCCC2C(C(=O)NCc2cccnc2)C1 | 1489101 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][C][Ring1][Branch1][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | N15CC6C2CCOC2C1.c17cccnc1.CS5(=O)=O.C36=O.N34.C47 |
CC(C)c1cc(C(=O)NC(c2ccco2)C(F)(F)F)n(C)n1 | 1897596 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][C][C][N][=Ring2][Ring1][Ring1] | c16cc5n(C)n1.C47C(F)(F)F.c17ccco1.CC6C.C35=O.N34 |
Nc1ccc2c(c1)CCN2C(=O)CCOc1ccccc1 | 317715 | [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1ccc2c(c1)CCN23.c15ccccc1.C3(=O)CC4.O45 |
Cc1cn(Cc2ccc(Cl)cc2)c(=O)c(C#N)c1C | 707009 | [C][C][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Ring1][P][C] | Cc1cn3c(=O)c(C#N)c1C.c14ccc(Cl)cc1.C34 |
Cn1cc(C(=O)N2CCOC(c3nccs3)C2)c(C(C)(C)C)n1 | 1427906 | [C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][=Branch1] | Cn1cc5c6n1.N14CCOC7C1.c17nccs1.C6(C)(C)C.C45=O |
Cc1nn(C)c2c(NCC(C)O)nc(C3CC3)nc12 | 783371 | [C][C][=N][N][Branch1][C][C][C][=C][Branch1][Branch2][N][C][C][Branch1][C][C][O][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring2][Ring1][C][Ring1][=C] | Cc1nn(C)c2c5nc6nc12.C4C(C)O.C16CC1.N45 |
CC1COc2ccccc2N1C(=O)c1ccc2c(c1)CCC(=O)N2C | 1365934 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C] | c14ccc2c(c1)CCC(=O)N2C.CC1COc2ccccc2N13.C34=O |
COc1ccsc1C(=O)NCC(O)c1cccc(OC(F)F)c1 | 1323729 | [C][O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2] | c17cccc4c1.c13ccsc16.C5C7O.O4C(F)F.C26=O.CO3.N25 |
CCN(CC)c1ccc(C(=O)N=c2[nH]nc3ccccn23)cc1 | 905894 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][=C][NH1][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | C7(=O)N=c1[nH]nc2ccccn12.c16ccc7cc1.N456.CC4.C5C |
COC(=O)CC1(CNC(=O)CC#N)CCCCC1 | 1261704 | [C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch2][C][N][C][=Branch1][C][=O][C][C][#N][C][C][C][C][C][Ring1][=N] | C156CCCCC1.C3(=O)CC#N.C2(=O)C5.CO2.C46.N34 |
O=C(COc1ccccc1F)NCC(O)c1ccc2c(c1)CCO2 | 1727089 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] | c17ccc2c(c1)CCO2.c15ccccc1F.O=C3C4.C6C7O.O45.N36 |
O=C(Nc1nnc(C2CCCO2)o1)c1ccc(-c2ccccc2)cc1 | 210508 | [O][=C][Branch2][Ring1][C][N][C][=N][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][O][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | c15ccc7cc1.c14nnc6o1.c17ccccc1.C16CCCO1.O=C35.N34 |
COc1cccc(CN(C)C(=O)CSc2nnnn2C)c1OC | 1775295 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | c14cccc8c15.c19nnnn1C.C3(=O)C7.N36C.CO4.C68.S79.O5C |
Cc1ccccc1C(=O)NCC1Cc2cc(F)cc(F)c2O1 | 355605 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][O][Ring1][O] | C16Cc2cc(F)cc(F)c2O1.Cc1ccccc15.C35=O.N34.C46 |
Cc1nn(C)c(C)c1CCC(=O)OC1CCCC(C)C1 | 1052336 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1] | Cc1nn(C)c(C)c14.C13CCCC(C)C1.C4CC2=O.O23 |
COC(=O)C(NC(=O)c1cccc(Cl)c1)C(C)C | 272289 | [C][O][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][C][C] | C2(=O)C4C(C)C.c15cccc(Cl)c1.C35=O.CO2.N34 |
Cc1cc(C)cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1 | 73460 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][Branch2] | c16c(N)n(C)c(=O)n(C)c1=O.Cc1cc5cc(C)c1.C4C6=O.C35=O.O34 |
CC(=O)NC(C(=O)NCC(C)(C)N1CC(C)OC(C)C1)C(C)C | 341368 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][Branch1][C][C][C] | N16CC(C)OC(C)C1.C4(C3=O)C(C)C.C5C6(C)C.CC2=O.N24.N35 |
CC(C)Cn1ncc(C(=O)NC2CCC(C)CC2C)c1C1CC1 | 1437067 | [C][C][Branch1][C][C][C][N][N][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][C][C][C][Ring1][Ring1] | C14CCC(C)CC1C.n16ncc5c17.CC(C)C6.C35=O.C17CC1.N34 |
COc1ccc(Cl)cc1NC(=O)c1n[nH]c(N)n1 | 1668295 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1] | c13ccc(Cl)cc14.c15n[nH]c(N)n1.C25=O.CO3.N24 |
Cc1cc(C)n(CC2CCCN2C(=O)c2cc3c(s2)CCOC3)n1 | 990796 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][N][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][O][C][Ring1][#Branch1][N][=Ring2][Ring1][#Branch1] | c15cc2c(s1)CCOC2.Cc1cc(C)n6n1.C17CCCN14.C45=O.C67 |
Cc1cnc(NC(=O)c2c(C)nn(C)c2C)s1 | 396878 | [C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][S][Ring1][S] | c15c(C)nn(C)c1C.Cc1cnc4s1.C35=O.N34 |
CCC(C)NC(=O)NCCOc1ccc(Br)cc1 | 693242 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c15ccc(Br)cc1.CCC6C.C23=O.C7C4.N26.N37.O45 |
Cc1cc(C)c(NC(=O)N(C)CCOCC2CC2)c(C)c1 | 1309223 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][C][C][Ring1][Ring1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1cc(C)c8c(C)c1.C34=O.N47C.C7C5.C19CC1.N38.O56.C69 |
COc1cc(N)ccc1NC(=O)C(C)N1CC(C)OC(C)C1 | 1852717 | [C][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2] | c13cc(N)ccc15.N14CC(C)OC(C)C1.C2(=O)C4C.CO3.N25 |
CCOC(=O)CC1C(=O)NCCN1CC1CCCCC1 | 1668020 | [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][C][C][C][C][C][Ring1][=Branch1] | C15C(=O)NCCN14.C16CCCCC1.C2(=O)C5.CC3.O23.C46 |
O=c1n(Cc2cccc(Br)c2)nc2ccccn12 | 566537 | [O][=C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][=C][C][=C][C][=C][N][Ring1][P][Ring1][=Branch1] | O=c1n3nc2ccccn12.c14cccc(Br)c1.C34 |
CCc1nnc2n1CCN(c1nccc(C(F)(F)F)n1)C2 | 947502 | [C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][C][Ring1][S] | c14nnc2n1CCN3C2.c13nccc5n1.C5(F)(F)F.CC4 |
CC12CC3CC(C)(C1)CC(C(=O)NCC1CCCO1)(C3)C2 | 287659 | [C][C][C][C][C][C][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][Branch1][Ring2][C][Ring1][P][C][Ring2][Ring1][Ring2] | CC12CC3CC6(C1)CC(C)(C3)C2.C17CCCO1.C46=O.N45.C57 |
O=C(Nc1ccccc1F)c1cc(-c2cccs2)on1 | 219078 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][N][=Ring1][#Branch2] | c14ccccc1F.c15cc6on1.c16cccs1.O=C35.N34 |
COc1ccc2c(c1)CCCC2CNC(=O)N1C2CCC1CC(O)C2 | 1544678 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][C][O][C][Ring1][Branch2] | c15ccc2c(c1)CCCC2C6.N14C2CCC1CC(O)C2.C34=O.CO5.N36 |
CCOc1ccc(-c2ncc(C#N)s2)cc1OCC | 1242318 | [C][C][O][C][=C][C][=C][Branch1][N][C][=N][C][=C][Branch1][Ring1][C][#N][S][Ring1][#Branch1][C][=C][Ring1][=N][O][C][C] | c15ccc7cc16.c17ncc(C#N)s1.CC3.O35.O46.C4C |
COC(=O)c1cccc(NC(=O)CCc2ccncc2)c1C | 1892707 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P][C] | c16cccc5c1C.c17ccncc1.C4(=O)CC7.C36=O.CO3.N45 |
Cc1cc(C)c(C(=O)N(C)CCOc2ccc(F)cc2)c(=O)[nH]1 | 1050201 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][=Branch1] | Cc1cc(C)c7c(=O)[nH]1.c15ccc(F)cc1.C37=O.N36C.C6C4.O45 |
Cc1oc(-c2ccccc2)nc1CC(=O)NCC(C)O | 1553564 | [C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O] | Cc1oc6nc15.c16ccccc1.C5C3=O.C4C(C)O.N34 |
Cc1cc(CS(=O)(=O)NC2CCCCCC2)on1 | 1016582 | [C][C][C][=C][Branch2][Ring1][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][O][N][=Ring1][P] | C14CCCCCC1.Cc1cc5on1.C5S3(=O)=O.N34 |
Cc1ccc(-n2c(SCCO)nc3ccccc3c2=O)cc1 | 149005 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][Branch1][Branch1][S][C][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1] | n15c6nc2ccccc2c1=O.Cc1ccc5cc1.C4CO.S46 |
Cc1nccn1-c1ccccc1CNC(=O)c1cccc2ccnn12 | 1870882 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1] | c15cccc2ccnn12.c17ccccc16.Cc1nccn17.C35=O.C46.N34 |
O=C(C1CN(S(=O)(=O)C2CC2)C1)N1CCn2c1nc1ccccc12 | 964525 | [O][=C][Branch2][Ring1][Branch1][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][N][C][C][N][C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N13CCn2c1nc1ccccc12.S4(=O)(=O)C1CC1.C15CN4C1.O=C35 |
CC(Cc1ccc(C(F)(F)F)cc1)C(=O)NC(C)C(N)=O | 1177919 | [C][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][N][=O] | c14ccc5cc1.CC(C4)C2=O.C3(C)C(N)=O.C5(F)(F)F.N23 |
O=S(=O)(C1CC1)N1CCC(Oc2ncccc2Cl)CC1 | 1488587 | [O][=S][=Branch1][C][=O][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][Branch1][O][O][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=C] | N15CCC4CC1.c13ncccc1Cl.O=S5(=O)C1CC1.O34 |
O=C(NCCNC(=O)C1CCCCC1)c1ccn2ccsc12 | 1171194 | [O][=C][Branch1][P][N][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][C][=C][N][C][=C][S][C][=Ring1][Branch2][Ring1][Branch1] | c18ccn2ccsc12.C17CCCCC1.O=C38.C5C6.C47=O.N35.N46 |
CC(C(=O)NC1(c2ccc(Br)cc2)CC1)n1ccnc1 | 689939 | [C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][N][C][=C][N][=C][Ring1][Branch1] | c16ccc(Br)cc1.CC5C3=O.n15ccnc1.C146CC1.N34 |
CCC(=O)c1ccc2c(c1)N(C(C)=O)CC(C(C)C)O2 | 1066884 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][=N] | c14ccc2c(c1)N3CC5O2.CCC4=O.C3(C)=O.C5(C)C |
COc1ccc(-c2nc(CS(=O)(=O)c3nccn3C)no2)cc1 | 999971 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][=N][O][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | C5S(=O)(=O)c1nccn1C.c14ccc6cc1.c16nc5no1.CO4 |
O=C(NCCCN1CCOCC1)c1cc2ccc3cccnc3c2[nH]1 | 334093 | [O][=C][Branch1][=N][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][NH1][Ring1][=N] | c17cc2ccc3cccnc3c2[nH]1.N16CCOCC1.C5CC6.O=C47.N45 |
Cc1oc2ncnc(NCCCN3CCOCC3)c2c1C | 333707 | [C][C][O][C][=N][C][=N][C][Branch1][=N][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][S][C][=Ring2][Ring1][Ring1][C] | Cc1oc2ncnc6c2c1C.N15CCOCC1.C4CC5.N46 |
CN(CC(N)=O)C(=O)CCOc1ccc(Br)cc1 | 1676892 | [C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c14ccc(Br)cc1.C2(=O)CC3.C5C(N)=O.CN25.O34 |
CC(C)(CNC(=O)Cn1cnc2ccccc2c1=O)N1CCOCC1 | 1630071 | [C][C][Branch1][C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][O][C][C][Ring1][=Branch1] | n16cnc2ccccc2c1=O.N14CCOCC1.CC4(C)C5.C3(=O)C6.N35 |
COc1cc(C)c(C(=O)Nc2cc(Cl)c(Cl)cn2)cc1OC | 1728791 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=N][Ring1][Branch2][C][=C][Ring2][Ring1][C][O][C] | c14cc(C)c7cc15.c16cc(Cl)c(Cl)cn1.C37=O.CO4.N36.O5C |
CC1COCCN1C(=O)c1ccccc1OC(F)F | 1707884 | [C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F] | CC1COCCN12.c14ccccc13.O3C(F)F.C24=O |
CS(=O)(=O)c1ccc(CNCc2csc(C3CC3)n2)cc1 | 954520 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][N][C][C][=C][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][=C][Ring1][P] | CS(=O)(=O)c1ccc7cc1.c16csc8n1.C18CC1.C47.N45.C56 |
CCc1ccccc1N1CC(C(=O)NCCC(=O)NC(C)C)CC1=O | 613874 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][S][=O] | c17ccccc18.N18CC6CC1=O.C4CC3=O.C26=O.C5(C)C.CC7.N24.N35 |
Cc1cc(C)c(C(=O)NCc2nncn2C(C)C)c(C)c1 | 1391578 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1cc(C)c5c(C)c1.c17nncn16.C35=O.C6(C)C.N34.C47 |
Cn1ccnc1SCc1nnnn1-c1ccccc1 | 1819310 | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1ccnc15.c13nnnn14.c14ccccc1.S25.C23 |
CCCC(=O)N1CCC(C(=O)NCCN2CCCS2(=O)=O)CC1 | 881500 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][C][Ring2][Ring1][C] | N13CCC7CC1.N16CCCS1(=O)=O.CCCC3=O.C47=O.C5C6.N45 |
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