SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCCc1cc(=O)oc2cc(Oc3ccc4nnnn4n3)ccc12 | 263780 | [C][C][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][#C][O][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][N][=Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Branch1][Ring1][S] | c17cc(=O)oc2cc6ccc12.c15ccc2nnnn2n1.CCC7.O56 |
COC(=O)C1CN(CC(C)=Cc2ccc(OC)cc2)CCO1 | 1440269 | [C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Ring1][C][C][Branch1][C][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][O][Ring2][Ring1][C] | C=7c1ccc4cc1.C16CN5CCO1.C5C=7C.C36=O.CO3.O4C |
Cc1noc(C)c1CCNC(=O)c1noc2c1CCc1sccc1-2 | 146548 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=Branch2] | c15noc2c1CCc1sccc1-2.Cc1noc(C)c16.C6C4.C35=O.N34 |
Cc1ccc(C)c(NC(C)C(=O)Nc2nccs2)c1 | 156499 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][C][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][C] | Cc1ccc(C)c6c1.C4(C)C3=O.c15nccs1.N46.N35 |
C=CCN(C(=O)CCc1cnn(-c2ccccc2)c1)c1ccccc1 | 987495 | [C][=C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cnn7c1.c17ccccc1.c15ccccc1.C3(=O)CC6.C=CC4.N345 |
COCc1cccc(CNC(=O)Nc2ccc(C(=O)OC)cc2)c1 | 640684 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | c1%10cccc%11c1.c18ccc9cc1.C45=O.C39=O.CO6.C6%10.C7%11.N47.N58.O3C |
N#Cc1cccc(OCC(=O)Nc2ccc(C(F)(F)F)cc2)c1 | 141979 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | N#Cc1cccc5c1.c16ccc7cc1.C4C3=O.C7(F)(F)F.O45.N36 |
COc1ccc(NC(=O)COc2ccc(C#N)cc2OC)cc1 | 1592767 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][C][C][=C][Ring2][Ring1][Branch1] | c16ccc(C#N)cc17.c15ccc8cc1.C3(=O)C4.CO5.N38.O46.O7C |
COC(=O)c1cccc(C(=O)Nc2cccnc2N2CCCC2)c1 | 595133 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | c17cccc8c1.c16cccnc15.N15CCCC1.C37=O.C48=O.CO3.N46 |
Cc1cc(C)n(-c2cnn(-c3cccc(Cl)c3)c(=O)c2Cl)n1 | 67457 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][=C][Cl][N][=Ring2][Ring1][Branch1] | c14cnn5c(=O)c1Cl.Cc1cc(C)n4n1.c15cccc(Cl)c1 |
COc1cccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)c1F | 1379128 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][=C][Ring2][Ring1][Branch1][F] | c15cccc7c1F.c16ccc8cc1.N18CCCC1=O.C47=O.CO5.N46 |
CCN(C(=O)CNC(=O)OC)C(C)c1ccc(F)cc1 | 664649 | [C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c18ccc(F)cc1.C3(=O)C6.N357.C24=O.C78C.CC5.N46.O2C |
Cc1cc(NCc2ccc(OCC(C)C)cc2)nn1C | 1621175 | [C][C][=C][C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][=C][Ring1][O][=N][N][Ring2][Ring1][C][C] | Cc1cc6nn1C.c17ccc4cc1.C3C(C)C.N56.C57.O34 |
COCC(C)OC(=O)C1CC1c1ccc(F)cc1 | 1058738 | [C][O][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.C3C4C.C15CC16.C25=O.CO3.O24 |
CC(=O)NCC(=O)NCC(=O)NCCC12CC3CC(CC(C3)C1)C2 | 814690 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C12%10CC3CC(CC(C3)C1)C2.C7C5=O.C8C6=O.CC4=O.C9C%10.N47.N58.N69 |
N#CC(NC(=O)c1ccc(F)c(F)c1)c1ccncc1 | 707030 | [N][#C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14ccc(F)c(F)c1.c15ccncc1.N#CC35.C24=O.N23 |
O=C(CCC1CCCCC1)N1CCN(CC(O)c2ccccc2)CC1 | 746534 | [O][=C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][N][Branch1][=C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | N13CCN4CC1.C15CCCCC1.c16ccccc1.O=C3CC5.C4C6O |
CC1CCc2nc(NC(=O)C3CCCN3S(C)(=O)=O)sc2C1 | 291545 | [C][C][C][C][C][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][S][C][=Ring1][P][C][Ring2][Ring1][Branch1] | CC1CCc2nc6sc2C1.C17CCCN15.S5(C)(=O)=O.C47=O.N46 |
COc1ccc(-c2n[nH]c(SCC(=O)N3CCCC3)n2)cc1 | 175195 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][NH1][C][Branch1][=C][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c15ccc8cc1.c18n[nH]c7n1.N14CCCC1.C6C4=O.CO5.S67 |
COc1ccc(CCNC(=O)c2cn3ccc(C)cc3n2)cc1OC | 40586 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O][C] | c18cn2ccc(C)cc2n1.c15ccc9cc16.C9C7.C48=O.CO5.N47.O6C |
O=C(Nc1ccccc1-n1cncn1)c1ccc(F)cc1 | 397252 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c13ccccc15.c14ccc(F)cc1.n15cncn1.O=C24.N23 |
COc1ccc(Nc2ncc(Cl)cc2N)cc1OC | 472346 | [C][O][C][=C][C][=C][Branch1][=C][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][Ring1][#C][O][C] | c13ccc6cc14.c15ncc(Cl)cc1N.CO3.N56.O4C |
CCn1cc(NC(=O)c2nnn(-c3ccccc3Cl)c2C)cn1 | 1863806 | [C][C][N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][C][=N][Ring2][Ring1][Branch1] | c16nnn8c1C.c18ccccc1Cl.n17cc5cn1.C46=O.CC7.N45 |
c1cncc(-c2ccnc(NCc3csc(N4CCCC4)n3)n2)c1 | 1545446 | [C][=C][N][=C][C][Branch2][Ring1][#C][C][=C][C][=N][C][Branch2][Ring1][Ring1][N][C][C][=C][S][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][#Branch2][=N][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | c19ccnc6n1.c1cncc9c1.c18csc7n1.N17CCCC1.N56.C58 |
N#CC(NC(=O)CC1(N2CCOCC2)CCCC1)c1ccccc1F | 1050483 | [N][#C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c17ccccc1F.C156CCCC1.N15CCOCC1.N#CC47.C3(=O)C6.N34 |
O=C(c1ccc(N2CCOCC2)nc1)N1CCCC1c1ccsc1 | 534319 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][N][C][C][C][C][Ring1][Branch1][C][C][=C][S][C][=Ring1][Branch1] | c15ccc4nc1.N14CCOCC1.N13CCCC16.c16ccsc1.O=C35 |
CC(C)Cc1cc(C(=O)N2CCn3nc(C#N)cc3C2)n(C)n1 | 881896 | [C][C][Branch1][C][C][C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][N][=C][Branch1][Ring1][C][#N][C][=C][Ring1][#Branch1][C][Ring1][O][N][Branch1][C][C][N][=Ring2][Ring1][Ring1] | N14CCn2nc(C#N)cc2C1.c16cc5n(C)n1.CC(C)C6.C45=O |
Cc1nc(NC(=O)CCCCCc2cccs2)n[nH]1 | 909030 | [C][C][=N][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring2][Ring1][C] | C3(=O)CCCCC5.Cc1nc4n[nH]1.c15cccs1.N34 |
CCN(Cc1ccco1)C(=O)NCCC(=O)NC(C)C | 609984 | [C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | c19ccco1.C7CC4=O.N256.C23=O.C8(C)C.CC5.C69.N37.N48 |
CCCN(Cc1ccccc1)C(=O)c1cccc(C#N)c1 | 610688 | [C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c15cccc(C#N)c1.c16ccccc1.CCC3.N234.C25=O.C46 |
O=C(NC(C1CC1)C1CC1)c1cn2cccnc2n1 | 725448 | [O][=C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c15cn2cccnc2n1.O=C35.C467.C16CC1.C17CC1.N34 |
COc1ccc(CCNC(=O)Cn2ccc(=O)[nH]c2=O)cc1 | 246915 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Ring2] | n16ccc(=O)[nH]c1=O.c14ccc7cc1.C3(=O)C6.C7C5.CO4.N35 |
CC(CN1CCOCC1)NC(=O)C1CCCCN1S(C)(=O)=O | 534085 | [C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | C16CCCCN15.N14CCOCC1.CC3C4.S5(C)(=O)=O.C26=O.N23 |
Cc1cc(C(=O)NCCC(=O)Nc2ccncc2)nn1C(C)(C)C | 1214882 | [C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][Ring2][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C] | Cc1cc7nn18.c16ccncc1.C5CC4=O.C8(C)(C)C.C37=O.N35.N46 |
C=CCNS(=O)(=O)c1ccc(C(=O)NC2CCC(C)CC2)cc1 | 1629304 | [C][=C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] | S5(=O)(=O)c1ccc7cc1.C16CCC(C)CC1.C=CC4.C37=O.N45.N36 |
CS(=O)(=O)c1ccc(N2CCCc3ccccc32)cc1N | 576710 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring1][S][N] | CS(=O)(=O)c1ccc4cc1N.N14CCCc2ccccc21 |
NC(=O)CNC(=O)CCc1ncc(-c2ccccc2)o1 | 1701403 | [N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] | c15ncc6o1.c16ccccc1.C3(=O)CC5.NC(=O)C4.N34 |
CC1CN(CC(O)c2ccc(F)c(F)c2)CC(C)(C)O1 | 985766 | [C][C][C][N][Branch2][Ring1][Ring2][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Ring1] | CC1CN3CC(C)(C)O1.c14ccc(F)c(F)c1.C3C4O |
Cc1nnc(COC(=O)c2c(C)nn(Cc3ccccc3)c2C)o1 | 148786 | [C][C][=N][N][=C][Branch2][Ring1][=N][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N][C][O][Ring2][Ring1][#Branch1] | c16c(C)nn7c1C.Cc1nnc8o1.c19ccccc1.C46=O.C58.O45.C79 |
COc1ccccc1NC(=O)Cn1ccc(=O)c2cccc(F)c21 | 515984 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring1][N] | n16ccc(=O)c2cccc(F)c21.c14ccccc15.C3(=O)C6.CO4.N35 |
COCC1c2nnn(CC3CC3)c2CCN1Cc1ccccn1 | 1493062 | [C][O][C][C][C][N][=N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Ring1][=Branch2][C][C][N][Ring1][=N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | C4C1c2nnn6c2CCN15.c17ccccn1.C18CC1.CO4.C68.C57 |
CC1=NC(=O)C2C(=N1)NC(=O)CC2c1ccccc1 | 510099 | [C][C][=N][C][=Branch1][C][=O][C][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1=NC(=O)C2C(=N1)NC(=O)CC23.c13ccccc1 |
COc1cccc([S+]([O-])Cc2ncc(-c3cccs3)o2)c1 | 1279368 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][S+1][Branch1][C][O-1][C][C][=N][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | c14cccc([S+]([O-])C5)c1.c15ncc6o1.c16cccs1.CO4 |
CC(C)CNC(=O)C(C)Nc1cccc(N2CCCS2(=O)=O)c1 | 1225015 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][Ring1][=N] | c16cccc7c1.N17CCCS1(=O)=O.C3(=O)C5C.CC(C)C4.N34.N56 |
CC(C)(C)OC(=O)NC(C)(C)C(=O)NCCc1cscn1 | 994581 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][S][C][=N][Ring1][Branch1] | C6(C)(C)C4=O.c18cscn1.CC5(C)C.C23=O.C7C8.O25.N36.N47 |
Cc1csc(-n2nnc(CO)c2-c2ccccc2F)n1 | 1852618 | [C][C][=C][S][C][Branch2][Ring1][Branch1][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring2][Ring1][Ring1] | n14nnc3c15.c15ccccc1F.Cc1csc4n1.C3O |
COCc1ccc(S(=O)(=O)N(C(C)C)C(C)C)cc1 | 1054279 | [C][O][C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][Ring1][S] | c16ccc(S5(=O)=O)cc1.N345.C3(C)C.C4(C)C.CO2.C26 |
CCOC(=O)c1cc(C#N)c(SC)nc1-c1ccccc1 | 7853 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][Ring1][S][C][N][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cc(C#N)c5nc16.c16ccccc1.C24=O.CC3.O23.S5C |
Cn1c(C(F)(F)F)nc2cc(C(=O)C3CC3)ccc21 | 1112066 | [C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][O][Ring2][Ring1][C] | Cn1c6nc2cc5ccc21.C6(F)(F)F.C45=O.C14CC1 |
C#CCNC(=O)Cn1c(-c2cccc(Br)c2)noc1=O | 1858131 | [C][#C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][O][C][Ring1][N][=O] | n15c6noc1=O.c16cccc(Br)c1.C3(=O)C5.C#CC4.N34 |
CCOC(=O)CC(C)NC(=O)Nc1ccc2c(c1)COC2 | 1426874 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c18ccc2c(c1)COC2.C3(=O)CC7C.C45=O.CC6.O36.N47.N58 |
CCOC(=O)CNC(=O)c1nc(OCC)ccc1Cl | 663570 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][Ring2][O][C][C][=C][C][=C][Ring1][=Branch2][Cl] | c18nc6ccc1Cl.C2(=O)C7.C38=O.CC4.O24.N37.O56.C5C |
COC(=O)c1ccc(NC(=O)CC2C=CCC2)c(C)c1 | 245815 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][S] | c16ccc5c(C)c1.C17C=CCC1.C4(=O)C7.C36=O.CO3.N45 |
Cn1ccnc1SCC(=O)Nc1ccc(Cl)c(F)c1 | 689471 | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(Cl)c(F)c1.Cn1ccnc15.C3C2=O.S35.N24 |
CS(=O)(=O)N(CCCC(=O)N1CCOCC1)c1ccc(F)cc1 | 260782 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][S][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.C3CCC2=O.N12CCOCC1.CS4(=O)=O.N345 |
COc1ccc(Br)cc1C(=O)Nc1cccc(C)n1 | 112647 | [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1] | c13ccc(Br)cc15.c14cccc(C)n1.C25=O.CO3.N24 |
COc1ccc(NC(=O)c2cc(Cl)c3c(c2)OCO3)cn1 | 153430 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][O][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring1] | c17cc(Cl)c2c(c1)OCO2.c15ccc6cn1.C47=O.CO5.N46 |
OCc1cn(Cc2ccc(F)cc2)c2ccccc12 | 1780365 | [O][C][C][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1] | c14cn3c2ccccc12.c15ccc(F)cc1.OC4.C35 |
COc1ccc(F)cc1CCN1C(=O)CCS1(=O)=O | 1846654 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O] | c12ccc(F)cc14.N13C(=O)CCS1(=O)=O.C4C3.CO2 |
Cc1cc(C(=O)NC2CCSc3ccc(F)cc32)no1 | 1662872 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][=N][O][Ring2][Ring1][Ring1] | N4C1CCSc2ccc(F)cc21.Cc1cc5no1.C45=O |
CS(=O)(=O)c1cccc(S(=O)(=O)NCC2CCC2)c1 | 565747 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Ring2][=C][Ring1][#C] | CS(=O)(=O)c1cccc(S4(=O)=O)c1.C15CCC1.N34.C35 |
CCCNC(=O)N1CCN(c2ccccc2C)C(=O)C1C | 490631 | [C][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][Ring1][=C][C] | N14CCN6C(=O)C1C.c16ccccc1C.CCC5.C34=O.N35 |
CCCN(CC(=O)NC)C(=O)c1ccc(F)cc1Br | 504349 | [C][C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br] | c16ccc(F)cc1Br.C5C2=O.CCC4.N345.C36=O.N2C |
CCc1c(C)nc2n(c1=O)C(CC(=O)Nc1ccccn1)CS2 | 237350 | [C][C][C][=C][Branch1][C][C][N][=C][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][S][Ring1][P] | c15c(C)nc2n(c1=O)C(CC3=O)CS2.c14ccccn1.CC5.N34 |
COC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccccc3C)C2)CC1 | 169653 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][Branch1] | C16CCN5CC1.C17CC(=O)N8C1.c18ccccc1C.C46=O.C57=O.CO4 |
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)C1CC=CCC1 | 1790690 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C][=C][C][C][Ring1][=Branch1] | c14ccc2[nH]c(=O)[nH]c2c1.C15CC=CCC1.O=C35.N34 |
N#CC(C(=O)Cc1ccc2c(c1)OCO2)c1ccc2ccccc2n1 | 1840570 | [N][#C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c13ccc2ccccc2n1.c14ccc2c(c1)OCO2.N#CC3C(=O)C4 |
CCOc1cc(CNC(=O)Cc2cccc(C)c2)ccc1OC | 1878446 | [C][C][O][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][O][C] | c15cc8ccc16.c19cccc(C)c1.C3(=O)C9.CC4.O45.C78.N37.O6C |
CC1CCCC(CNC(=O)Cn2cc(Br)ccc2=O)C1 | 760217 | [C][C][C][C][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=O][C][Ring2][Ring1][Ring1] | n15cc(Br)ccc1=O.CC1CCCC6C1.C3(=O)C5.C46.N34 |
Cc1ccc(Cn2nc(C)c3c(C)onc3c2=O)cc1 | 349311 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][N][=C][Branch1][C][C][C][=C][Branch1][C][C][O][N][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][Ring1] | n14nc(C)c2c(C)onc2c1=O.Cc1ccc5cc1.C45 |
NC(=O)C(NCC(F)(F)F)c1csc2ccccc12 | 747923 | [N][C][=Branch1][C][=O][C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c15csc2ccccc12.NC(=O)C35.C4C(F)(F)F.N34 |
CC(C)C(=O)Nc1ccc(C(=O)OCC2CCCO2)cc1 | 1655222 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][#C] | c16ccc7cc1.CC(C)C4=O.C18CCCO1.C37=O.N46.O35.C58 |
O=c1oc(-c2ccc(F)cc2)nn1CCc1ccccn1 | 206472 | [O][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][Ring1][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | O=c1oc5nn13.c15ccc(F)cc1.c14ccccn1.C3C4 |
CCCCN(C)C(=O)Nc1ccc2nc(C)oc2c1 | 1882352 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][C][C][O][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c16ccc2nc(C)oc2c1.CCCC5.N35C.C34=O.N46 |
COc1ccc(F)c(NC(=O)c2cn(C)nc2-c2cccs2)c1 | 1430460 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | c14ccc(F)c5c1.c16cn(C)nc17.c17cccs1.C36=O.CO4.N35 |
CSc1ccc(Cl)c(C(=O)NC2CCCNC2=O)c1 | 698744 | [C][S][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][N][C][Ring1][=Branch1][=O][=C][Ring1][P] | c16ccc(Cl)c5c1.C14CCCNC1=O.C35=O.CS6.N34 |
CC(C)Cc1nnc(NC(=O)NC(C)Cc2ccc(O)cc2)s1 | 772287 | [C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][Ring2][Ring1][Ring1] | c18ccc(O)cc1.c17nnc6s1.CC(C)C7.C5(C)C8.C34=O.N36.N45 |
CCOc1ccc(C2CC(=O)Nc3nc(C)[nH]c(=O)c32)cc1OC | 1781225 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][N][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][Ring1][=N][C][=C][Ring2][Ring1][Ring1][O][C] | c15ccc(C2CC(=O)Nc3nc(C)[nH]c(=O)c32)cc16.CC4.O45.O6C |
COC(=O)c1ccc(=O)n(Cc2c(Cl)cccc2Cl)c1 | 66911 | [C][O][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][S] | c14ccc(=O)n5c1.c16c(Cl)cccc1Cl.C34=O.CO3.C56 |
CN(Cc1ccsc1)C(=O)CCN1C(=O)COc2ccccc21 | 371738 | [C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | C3(=O)CCN1C(=O)COc2ccccc21.c15ccsc1.CN34.C45 |
Cc1csc(C(C)NC(=O)N2CCN(c3ncccn3)CC2)n1 | 930268 | [C][C][=C][S][C][Branch2][Ring1][N][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=N][Ring2][Ring1][=Branch1] | N15CCN7CC1.Cc1csc8n1.c17ncccn1.C68C.C45=O.N46 |
Cc1ccccc1CN1CCN(C(=O)c2cnn3ccccc23)CC1 | 1159438 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=N][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][P] | c16cnn2ccccc12.Cc1ccccc17.N15CCN4CC1.C46=O.C57 |
O=C(Nc1ccc2c(c1)COC2)c1cn(-c2ccccc2)nn1 | 1407916 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O] | c14ccc2c(c1)COC2.c15cn6nn1.c16ccccc1.O=C35.N34 |
Cc1nc(CN(C)S(=O)(=O)c2ccc3c(c2)CCC3)cs1 | 1684057 | [C][C][=N][C][Branch2][Ring1][N][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring2] | S5(=O)(=O)c1ccc2c(c1)CCC2.Cc1nc6cs1.N45C.C46 |
Cc1csc(CCCNC(=O)C2CCN(C(=O)C3CC3)CC2)n1 | 1922323 | [C][C][=C][S][C][Branch2][Ring1][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][=N][Ring2][Ring1][=Branch1] | C17CCN5CC1.Cc1csc9n1.C9CC6.C47=O.C58=O.C18CC1.N46 |
C#CCNC(=O)NCc1cccc(COCc2ccccc2)c1 | 1831174 | [C][#C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C] | c19cccc%10c1.c1%11ccccc1.C#CC7.C34=O.N37.N48.C89.C5%10.O56.C6%11 |
CC(C)NC(=O)CCCNC(=O)c1ccc(Cl)cc1 | 294745 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.C2(=O)CCC5.CC4C.C36=O.N24.N35 |
O=S(=O)(NCC1CCC1)c1cc(F)cc(F)c1 | 410565 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Ring2][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | O=S3(=O)c1cc(F)cc(F)c1.C14CCC1.N23.C24 |
COc1cc(CNC(=O)CNC(=O)c2cc(F)cc(F)c2)ccn1 | 1845719 | [C][O][C][=C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=C][C][=N][Ring2][Ring1][=Branch1] | c18cc(F)cc(F)c1.c15cc9ccn1.C3(=O)C7.C48=O.CO5.C69.N36.N47 |
CCS(=O)(=O)NCCNC(=O)c1oc2ccc(OC)cc2c1C | 1058257 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][O][C] | c18oc2ccc4cc2c1C.CCS7(=O)=O.C5C6.C38=O.N57.N36.O4C |
CC(C)c1noc(CCC(=O)NC2CCSc3ccccc32)n1 | 428492 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][Ring2][Ring1][Ring2] | N4C1CCSc2ccccc21.c15noc6n1.C6CC4=O.CC5C |
Nc1cccc(OCC(=O)Nc2ccc(F)cc2)c1 | 302027 | [N][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | Nc1cccc5c1.c16ccc(F)cc1.C4C3=O.O45.N36 |
CCc1nnc(CNC(=O)CCc2nc3ccccc3[nH]c2=O)s1 | 1406636 | [C][C][C][=N][N][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][S][Ring2][Ring1][=Branch1] | c18nc2ccccc2[nH]c1=O.c16nnc7s1.C4(=O)CC8.CC6.C57.N45 |
O=C(NCC#Cc1ccc(F)cc1)c1c(F)cccc1F | 1521654 | [O][=C][Branch1][S][N][C][C][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | C3C#Cc1ccc(F)cc1.c14c(F)cccc1F.O=C24.N23 |
CCC(=O)NCC(=O)Nc1cnc(C(C)(C)C)nc1 | 854466 | [C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][#Branch2] | c15cnc6nc1.CCC2=O.C4C3=O.C6(C)(C)C.N24.N35 |
CC(C)c1noc(CCNC(=O)Nc2ccc(C#N)cc2)n1 | 927963 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][Ring2][Ring1][Ring1] | c16ccc(C#N)cc1.c17noc8n1.CC7C.C8C5.C34=O.N35.N46 |
CCOc1cccc(-c2ccc(C(C)(C)O)c(=O)n2C)c1 | 1250187 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Ring1][O][C][=C][Ring2][Ring1][C] | c16ccc5c(=O)n1C.c14cccc6c1.C5(C)(C)O.CC3.O34 |
N#CCCN(C(=O)c1cccs1)c1ccc2c(c1)OCCO2 | 1042455 | [N][#C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.c16cccs1.N#CCC4.N345.C36=O |
COC(=O)c1ccsc1NC(=O)COC1CCCCC1 | 1713774 | [C][O][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][C][C][C][C][C][Ring1][=Branch1] | c17ccsc16.C15CCCCC1.C3(=O)C4.C27=O.CO2.N36.O45 |
Cc1noc(C2CCN(C(=O)C3CCCc4ccccc43)CC2)n1 | 749300 | [C][C][=N][O][C][Branch2][Ring1][#C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | C5(=O)C1CCCc2ccccc21.C16CCN5CC1.Cc1noc6n1 |
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