SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
NC(=O)c1cccc(COc2ccccc2NC(=O)C2CC2)c1 | 1052664 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring2] | c18cccc9c1.c15ccccc16.NC8=O.C37=O.C17CC1.C49.O45.N36 |
CCC(C)NC(=O)c1cccc(CNC(=O)NCc2ncn(C)n2)c1 | 1442393 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=C][Ring2][Ring1][C] | c19cccc%11c1.c1%10ncn(C)n1.CCC6C.C39=O.C45=O.N36.C7%11.N47.N58.C8%10 |
Cc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)o1 | 1792955 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=C][Branch1][C][C][O][Ring2][Ring1][C] | Cc1cc5c(C)o1.N13CCN4CC1.S4(C)(=O)=O.C35=O |
Cc1nc2cc(S(=O)(=O)c3ccc4nc(C)[nH]c4c3)ccc2[nH]1 | 21819 | [C][C][=N][C][=C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][C][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][NH1][Ring2][Ring1][=Branch1] | Cc1nc2cc(S(=O)(=O)c3ccc4nc(C)[nH]c4c3)ccc2[nH]1 |
COc1ccc(C(C#N)CC(=O)Nc2cccc(F)c2)cc1 | 1672228 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][Ring1][C][#N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c14ccc6cc1.C6(C#N)CC3=O.c15cccc(F)c1.CO4.N35 |
Cn1cnnc1SCC(=O)NCc1cc(Br)cs1 | 654379 | [C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1] | Cn1cnnc16.c15cc(Br)cs1.C4C2=O.S46.N23.C35 |
COCCN(Cc1ccccc1)C(=O)CC1CC2CCC1C2 | 520394 | [C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | C17CC2CCC1C2.c18ccccc1.C3(=O)C7.C4C5.N356.CO4.C68 |
Cc1cc(C)cc(-n2cc(C(=O)NCc3ccccc3)nn2)c1 | 979382 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][#C][=C][Ring2][Ring1][=Branch1] | Cc1cc8cc(C)c1.n18cc6nn1.c17ccccc1.C46=O.N45.C57 |
O=C(Cn1c(C(F)(F)F)nc2ccccc21)NC1CC1 | 131244 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][N][C][C][C][Ring1][Ring1] | n15c6nc2ccccc21.O=C3C5.C6(F)(F)F.C14CC1.N34 |
Cc1ccc(S(=O)(=O)CCC(=O)N(C)C)cc1 | 38442 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][S] | Cc1ccc(S(=O)(=O)CCC2=O)cc1.N2(C)C |
COCCN(Cc1cccs1)C(=O)c1cc(C)c(C)s1 | 733608 | [C][O][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1] | c16cc(C)c(C)s1.c17cccs1.C3C4.N245.C26=O.CO3.C57 |
c1ccc(-c2nnc3sc(C4CCC4)nn23)cc1 | 601280 | [C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][N][=C][S][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][N][Ring1][N][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c16nnc2sc5nn12.c1ccc6cc1.C15CCC1 |
CC(=O)Nc1cccc(Oc2nc(C)cc(C)c2C#N)c1 | 6516 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][O][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][#N][=C][Ring1][P] | c14nc(C)cc(C)c1C#N.c16cccc5c1.CC3=O.N36.O45 |
CC(C)(C)C(O)CCNC(=O)NC1CCCCC1 | 1080929 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | CC(C)(C)C(O)CC4.C15CCCCC1.C23=O.N24.N35 |
O=C(COc1cccnc1)NCCCn1ncccc1=O | 506447 | [O][=C][Branch1][O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][N][N][=C][C][=C][C][Ring1][=Branch1][=O] | n16ncccc1=O.c14cccnc1.O=C2C3.C5CC6.O34.N25 |
CCOC1CCC2C1OCCN2Cc1csc(C)n1 | 1492392 | [C][C][O][C][C][C][C][C][Ring1][Branch1][O][C][C][N][Ring1][=Branch1][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1] | C14CCC2C1OCCN25.c16csc(C)n1.CC3.O34.C56 |
Cc1cccc(-n2ccnc2SCC(=O)Nc2nccs2)c1C | 28664 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][Branch1][C] | Cc1cccc6c1C.n16ccnc17.c15nccs1.C4C3=O.S47.N35 |
CCn1ccc(C(=O)Nc2cccn3nc(C4CC4)nc23)n1 | 875068 | [C][C][N][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][N][Ring1][Branch2][=N][Ring2][Ring1][Ring2] | c16cccn2nc9nc12.n18ccc7n1.C57=O.C19CC1.CC8.N56 |
COc1cc(C)c(CN2CCc3nc(C)[nH]c(=O)c3CC2)cc1C | 308396 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][C][N][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1][C] | N15CCc2nc(C)[nH]c(=O)c2CC1.c14cc(C)c6cc1C.CO4.C56 |
Cc1cc(C)c(OC(=O)CCc2c(C)nc(C)[nH]c2=O)c(C)c1 | 791591 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][N][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1cc(C)c4c(C)c1.c15c(C)nc(C)[nH]c1=O.C3(=O)CC5.O34 |
Cc1ccc(C(=O)N(C)Cc2csc(C)n2)c(=O)[nH]1 | 1704421 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][C] | Cc1ccc5c(=O)[nH]1.c16csc(C)n1.C35=O.N34C.C46 |
O=C(NCc1cn2cc(Br)ccc2n1)N1CCCC1 | 770600 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][N][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1] | c16cn2cc(Br)ccc2n1.N14CCCC1.O=C34.N35.C56 |
N#CC(C(=O)C1CCOc2ccccc21)c1ccccn1 | 1160680 | [N][#C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1] | N#CC3C(=O)C1CCOc2ccccc21.c13ccccn1 |
CCNC(=O)c1onc(-c2ccccc2Cl)c1N | 1133727 | [C][C][N][C][=Branch1][C][=O][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][N] | c15onc6c1N.c16ccccc1Cl.C35=O.CC4.N34 |
O=S(=O)(NCCN1CCOCC1)c1cc(F)ccc1F | 335305 | [O][=S][=Branch1][C][=O][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | O=S4(=O)c1cc(F)ccc1F.N13CCOCC1.C2C3.N24 |
O=C(NC1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1ccco1 | 1097296 | [O][=C][Branch2][Ring1][=N][N][C][C][C][=Branch1][C][=O][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][#C][C][=C][C][=C][O][Ring1][Branch1] | c17ccc2c(c1)OCO2.C15CC(=O)N7C1.c16ccco1.O=C46.N45 |
COc1ccc(C(=O)CN2CCOC(C)C2)cc1C(C)(C)C | 559052 | [C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][N][C][C][O][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][C][Branch1][C][C][Branch1][C][C][C] | c13ccc5cc16.N14CCOC(C)C1.C5(=O)C4.C6(C)(C)C.CO3 |
COc1cccc(NC(=O)COc2ccccc2O)c1 | 1592391 | [C][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][Ring2][Ring1][C] | c15cccc7c1.c16ccccc1O.C3(=O)C4.CO5.N37.O46 |
Cc1cccc(C(=O)Nc2nnc(C(F)(F)F)s2)c1 | 1767819 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2][=C][Ring2][Ring1][C] | Cc1cccc5c1.c14nnc6s1.C6(F)(F)F.C35=O.N34 |
Cc1cnn(CC2CCN(C(=O)c3cc(C(C)C)nn3C)CC2)c1 | 1241117 | [C][C][C][=N][N][Branch2][Ring1][S][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][Ring1][Branch2][C][C][C][Ring1][P][C][=Ring2][Ring1][#Branch1] | C18CCN4CC1.c15cc7nn1C.Cc1cnn6c1.C45=O.C7(C)C.C68 |
CC=CCOC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2C)C1 | 1876063 | [C][C][=C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][Ring1][S] | S5(=O)(=O)c1c(C)noc1C.C16CCCN5C1.C=7C4.C36=O.CC=7.O34 |
CCN(CC)C(=O)CSc1nnc(C)n1-c1ccccc1 | 133505 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nnc(C)n16.c16ccccc1.C2(=O)C5.N234.CC3.C4C.S57 |
CCOc1cc(F)ccc1NC(=O)c1ccc(N2CCCC2=O)cc1 | 621133 | [C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c15cc(F)ccc16.c17ccc8cc1.N18CCCC1=O.C37=O.CC4.O45.N36 |
Cc1cc(NC(=O)c2ccccc2C(F)(F)F)n(CCC#N)n1 | 1271422 | [C][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][Branch1][C][C][C][#N][N][=Ring2][Ring1][=Branch1] | Cc1cc4n6n1.c15ccccc17.C7(F)(F)F.C6CC#N.C35=O.N34 |
Cc1cc(C(=O)OC(C)C(=O)Nc2cc(F)ccc2F)c(C)o1 | 282050 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | c16cc(F)ccc1F.Cc1cc7c(C)o1.C5(C)C4=O.C37=O.O35.N46 |
CCn1cnnc1CNC(=O)c1cc(F)cc(Br)c1 | 534181 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2] | c14cc(F)cc(Br)c1.n15cnnc16.C24=O.CC5.C36.N23 |
CC(C)Oc1ccc(CNC(=O)Cc2ccccc2)cc1 | 1796602 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c15ccc7cc1.c18ccccc1.C3(=O)C8.CC4C.O45.C67.N36 |
O=S(=O)(CCSc1ccc(F)cc1)c1ccccc1 | 792860 | [O][=S][=Branch1][C][=O][Branch1][#C][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S(=O)(CC2)c1ccccc1.c13ccc(F)cc1.S23 |
CCn1c(=O)n(CC)c2cc(S(=O)(=O)NC(C)C)ccc21 | 93356 | [C][C][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Ring1][=N][Ring2][Ring1][Ring1] | n15c(=O)n6c2cc(S4(=O)=O)ccc21.C3(C)C.CC5.C6C.N34 |
Cc1cc(C)c(NC(=O)C2COc3ccccc3O2)c(C)n1 | 1539119 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][Branch1][C][C][=N][Ring2][Ring1][Branch1] | C16COc2ccccc2O1.Cc1cc(C)c5c(C)n1.C46=O.N45 |
COC(=O)CCNC(=O)c1cnc(-c2ccc3c(c2)OCO3)s1 | 937760 | [C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][Ring1][=C] | c18ccc2c(c1)OCO2.c17cnc8s1.C4(=O)CC6.C57=O.CO4.N56 |
Cn1ccc2c(-c3cc(N4CCCCC4)ncn3)ccnc21 | 1004863 | [C][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N][C][=C][N][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | Cn1ccc2c6ccnc21.c16cc5ncn1.N15CCCCC1 |
CC1(CNC(=O)CCC(=O)c2ccc(F)c(F)c2)CCCC1 | 1299661 | [C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][C][Ring2][Ring1][Branch1] | c15ccc(F)c(F)c1.C3(=O)CCC5=O.CC16CCCC1.C46.N34 |
COCC(=O)N1CCN(C(=O)NCCc2cc(C)cc(C)c2)CC1 | 1713597 | [C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][Ring1] | c18cc(C)cc(C)c1.N13CCN4CC1.C6C3=O.C45=O.C7C8.CO6.N57 |
CC(CC1CCCCC1)C(=O)N1CCN(Cc2ccncc2)CC1 | 1073937 | [C][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | N13CCN4CC1.CC(C5)C3=O.C15CCCCC1.c16ccncc1.C46 |
COCCN(Cc1cccs1)C(=O)c1c(C)nc2ncccn12 | 885295 | [C][O][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][N][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1] | c17c(C)nc2ncccn12.c18cccs1.C4C5.N356.C37=O.CO4.C68 |
Nc1nccnc1C(=O)NC1(c2ccc(F)cc2F)CCOCC1 | 1466336 | [N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][O][C][C][Ring1][=C] | c16ccc(F)cc1F.Nc1nccnc15.C146CCOCC1.C35=O.N34 |
Cc1cc(OCCCC(=O)Nc2ccc[nH]c2=O)ccc1Cl | 885606 | [C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][=C][C][=C][Ring2][Ring1][Ring2][Cl] | Cc1cc5ccc1Cl.c16ccc[nH]c1=O.C4CCC3=O.O45.N36 |
COc1ccc(C=CCCC(C)(C)O)cc1OC | 1581423 | [C][O][C][=C][C][=C][Branch1][=N][C][=C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring1][=C][O][C] | c12ccc(C=4)cc13.C=4CCC(C)(C)O.CO2.O3C |
CN(C)C(=O)c1cccc(NC(=O)CCNC(=O)c2ccsc2)c1 | 1787873 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][=C][Ring2][Ring1][Ring1] | c18cccc7c1.C4(=O)CC6.c19ccsc1.CN3C.C38=O.C59=O.N47.N56 |
NC(=O)c1n[nH]c2ccc(NC(=O)C3CCCO3)cc12 | 1353078 | [N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][P][Ring1][=C] | c17n[nH]c2ccc5cc12.C16CCCO1.NC7=O.C46=O.N45 |
CNC(=O)C1CCN(C(=O)c2sc(-c3ccccn3)nc2C)CC1 | 1831820 | [C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=Ring1][O][C][C][C][Ring2][Ring1][Ring2] | C17CCN5CC1.c16sc8nc1C.c18ccccn1.C47=O.C56=O.CN4 |
CCOc1ccc(NC(=O)NC2CCCc3occc32)cc1Cl | 1565202 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][C][C][O][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][Cl] | N5C1CCCc2occc21.c17ccc8cc1Cl.C45=O.CC6.O67.N48 |
NC(=O)OCCOC(=O)c1scnc1C1CC1 | 1370959 | [N][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c16scnc17.NC2=O.C4C5.C36=O.C17CC1.O24.O35 |
COc1ccc(-c2nc(C(=O)NCc3ccco3)cs2)cc1OC | 368416 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][S][Ring1][=C][C][=C][Ring2][Ring1][Ring2][O][C] | c15ccc%10cc16.c1%10nc8cs1.c19ccco1.C48=O.CO5.N47.C79.O6C |
NC(=O)c1n[nH]c2ccc(NC(=O)CCC(=O)c3cccs3)cc12 | 1353082 | [N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][C] | c16n[nH]c2ccc5cc12.C4(=O)CCC7=O.c17cccs1.NC6=O.N45 |
Cc1cccc(NC(=O)CSc2nc(C)cs2)c1 | 75254 | [C][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][Ring1][P] | Cc1cccc5c1.c16nc(C)cs1.C3(=O)C4.N35.S46 |
COc1cccc(-c2nc3cc(Cl)cnc3n2CCC#N)c1 | 791879 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=N][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][#N][=C][Ring2][Ring1][Ring2] | c16nc2cc(Cl)cnc2n15.c14cccc6c1.C5CC#N.CO4 |
OCCOc1ccc(NCc2cccc3[nH]ccc23)cn1 | 1463930 | [O][C][C][O][C][=C][C][=C][Branch1][S][N][C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=N][Ring1][P] | c18cccc2[nH]ccc12.c15ccc7cn1.OCC4.O45.N67.C68 |
O=C(c1csc(Nc2ccccn2)n1)N1CCCCC1 | 836422 | [O][=C][Branch2][Ring1][Ring1][C][=C][S][C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][N][N][C][C][C][C][C][Ring1][=Branch1] | c16csc4n1.c15ccccn1.N13CCCCC1.O=C36.N45 |
Cc1ccc(C)c(CC(=O)C(C#N)c2nc(C)cc(C)n2)c1 | 1122419 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][=C][Ring2][Ring1][Branch1] | Cc1ccc(C)c4c1.c13nc(C)cc(C)n1.C4C(=O)C3C#N |
CCOc1ccc2c(c1)c(C(=O)C1CCC1)cn2C | 974105 | [C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][=C][N][Ring1][N][C] | c14ccc2c(c1)c6cn2C.C15CCC1.C56=O.CC3.O34 |
CCn1nccc1CNc1ccc(S(C)(=O)=O)nc1 | 1548672 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][N][=C][Ring1][#Branch2] | c13ccc(S(C)(=O)=O)nc1.n14nccc15.CC4.C25.N23 |
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NC(C)(C)C)c1 | 85741 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][P] | c16cc7cc8c1.C5(C)(C)C.CC2=O.C3(C)=O.C48=O.N26.N37.N45 |
CC1COCCN1CC(O)COc1ccc(C(C)(C)C)cc1 | 1829464 | [C][C][C][O][C][C][N][Ring1][=Branch1][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | CC1COCCN14.c13ccc5cc1.C4C(O)C2.C5(C)(C)C.O23 |
O=C(NC1CC1)C1CC(=O)N(CCOc2ccccc2)C1 | 227983 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] | C17CC(=O)N8C1.c15ccccc1.O=C37.C16CC1.C8C4.N36.O45 |
Fc1cc(F)cc(NCc2cn3ccccc3n2)c1 | 323127 | [F][C][=C][C][Branch1][C][F][=C][C][Branch1][S][N][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Ring2][Ring1][C] | c16cn2ccccc2n1.Fc1cc5cc(F)c1.N45.C46 |
COC(=O)c1ccc(COC(=O)c2[nH]c(C)c(C(C)=O)c2C)o1 | 59090 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Ring1][=Branch2][C][O][Ring2][Ring1][Ring1] | c17[nH]c(C)c8c1C.c16ccc9o1.C36=O.C47=O.C8(C)=O.CO3.C59.O45 |
Cc1cccc2c(CC(=O)NC(C)C(=O)NCc3ccco3)c[nH]c12 | 1181376 | [C][C][=C][C][=C][C][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][NH1][C][Ring2][Ring1][Branch2][=Ring2][Ring1][Ring2] | Cc1cccc2c9c[nH]c12.C6(C)C5=O.c18ccco1.C9C4=O.N46.N57.C78 |
Cc1nc(CNC(=O)CCC(=O)N2CCOCC2)c(C)s1 | 1317472 | [C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][C][C][S][Ring2][Ring1][Ring2] | Cc1nc6c(C)s1.C3(=O)CCC4=O.N14CCOCC1.C56.N35 |
COc1ccc(NC(=O)CNc2cccc(C)c2C)cc1OC | 163789 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc7cc15.c18cccc(C)c1C.C3(=O)C6.CO4.N37.N68.O5C |
CC(NC(=O)COc1ccc(Cl)c(Cl)c1)C(=O)N(C)C | 654350 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C] | c15ccc(Cl)c(Cl)c1.CC6C3=O.C2(=O)C4.N3(C)C.N26.O45 |
c1csc(-c2n[nH]cc2CN2CCc3ccccc32)c1 | 1469405 | [C][=C][S][C][Branch2][Ring1][=Branch1][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | N14CCc2ccccc21.c16n[nH]cc15.c1csc6c1.C45 |
Nc1ccc2c(Cl)c(C(=O)N3CCCC3)sc2c1 | 229070 | [N][C][=C][C][=C][C][Branch1][C][Cl][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][C][Ring1][=N][=C][Ring1][P] | Nc1ccc2c(Cl)c5sc2c1.N14CCCC1.C45=O |
COc1ccccc1CN(C)C(=O)C1CCN(C(=O)C(C)C)CC1 | 1756352 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][O] | c14ccccc17.C16CCN3CC1.C3(=O)C(C)C.N25C.C26=O.CO4.C57 |
CN1C(=O)C(C)(C)COc2ccc(C(=O)CN)cc21 | 846810 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][C][N][C][=C][Ring1][#Branch2][Ring2][Ring1][C] | CN1C(=O)C(C)(C)COc2ccc3cc21.C3(=O)CN |
Cc1ccc(=O)n(CC(=O)NCc2ccccc2Cl)n1 | 592409 | [C][C][C][=C][C][=Branch1][C][=O][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring2][Ring1][Ring1] | Cc1ccc(=O)n5n1.c16ccccc1Cl.C5C3=O.N34.C46 |
COc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)nn1 | 835659 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=N][Ring1][P] | c15ccc(F)c(Cl)c1.c14ccc6nn1.C36=O.CO4.N35 |
Cc1csc(NC(=O)C(C)n2c(N)nnc2SCC#N)n1 | 520775 | [C][C][=C][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][N][=N][N][=C][Ring1][=Branch1][S][C][C][#N][=N][Ring2][Ring1][Ring2] | n16c7nnc1N.Cc1csc5n1.C3(=O)C6C.C4C#N.N35.S47 |
COc1ccc(Nc2nc(C(=O)NC(C)C)cs2)c(OC)c1 | 188634 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][S][Ring1][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c14ccc8c5c1.c17nc9cs1.C39=O.C6(C)C.CO4.N78.N36.O5C |
COCCOc1cccc(-c2nc3scc(C)c3c(=O)[nH]2)c1 | 961908 | [C][O][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=N][C][S][C][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][=C][Ring1][P] | c17nc2scc(C)c2c(=O)[nH]1.c16cccc7c1.C4C5.CO4.O56 |
Cc1cccc(O)c1NC(=O)C1CC(=O)N(Cc2ccccc2)C1 | 1468317 | [C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] | Cc1cccc(O)c14.C15CC(=O)N6C1.c17ccccc1.C35=O.N34.C67 |
Cc1ccc(Cc2cnc(NC(=O)c3cnn(C)c3)s2)cc1 | 263480 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=C][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc8cc1.c17cnc5s1.c16cnn(C)c1.C46=O.C78.N45 |
Cn1cc(S(=O)(=O)N2CCCCC2CCc2ccccc2)cn1 | 1696228 | [C][N][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][=Branch1] | Cn1cc(S3(=O)=O)cn1.N13CCCCC14.c15ccccc1.C4C5 |
CN(C)C(=O)CCNC(=O)c1ccc2c(c1)CCN2 | 493176 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1] | c16ccc2c(c1)CCN2.C3(=O)CC5.CN3C.C46=O.N45 |
CC(=O)N1CCCC(C(=O)N2CCN(C)CC2c2ccccc2)C1 | 738038 | [C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1] | N14CCN(C)CC16.N13CCCC5C1.c16ccccc1.CC3=O.C45=O |
O=C(c1cc(Cl)c[nH]1)N(CCO)C1CCCC1 | 571119 | [O][=C][Branch1][O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1][N][Branch1][Ring2][C][C][O][C][C][C][C][C][Ring1][Branch1] | c15cc(Cl)c[nH]1.C14CCCC1.O=C25.N234.C3CO |
O=C(CSc1nc2ncccn2n1)c1ccccc1F | 202545 | [O][=C][Branch1][S][C][S][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15nc2ncccn2n1.c14ccccc1F.O=C4C3.S35 |
NC(=O)c1sc2nc3c(c(-c4cccnc4)c2c1N)CCC3 | 5197 | [N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch2][Ring1][Ring1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][=Ring1][#C][N][C][C][C][Ring1][#C] | c15sc2nc3c(c6c2c1N)CCC3.c16cccnc1.NC5=O |
N#Cc1cccc(SCC(=O)NCc2ccccc2F)c1 | 1354846 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Ring1] | N#Cc1cccc7c1.c16ccccc1F.C5C3=O.S57.N34.C46 |
Cc1ccc(-c2nnn(CC(=O)NC(C)Cc3cccs3)n2)cc1 | 1052478 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][N][=N][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][N][=Ring1][P][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8cc1.c18nnn6n1.c17cccs1.C6C4=O.C5(C)C7.N45 |
CC(NC(=O)NCC1CN2CCCCC2CO1)C(C)c1ccccc1 | 1739387 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C17CN2CCCCC2CO1.c18ccccc1.CC5C8C.C34=O.N35.N46.C67 |
COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)C(O)C2)c(O)c1 | 1856634 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][Ring1][=C][C][Branch1][C][O][=C][Ring2][Ring1][#Branch1] | c15ccc6c(O)c1.N14CCC7C(O)C1.c17ccc(F)cc1.C46=O.CO5 |
Cc1cc(C(=O)N2CCOCC2)ccc1-n1cnnn1 | 600513 | [C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][N][C][=N][N][=N][Ring1][Branch1] | Cc1cc4ccc15.N13CCOCC1.n15cnnn1.C34=O |
CC(=O)N1CCC(C(=O)c2ccc(Br)cc2)CC1 | 513851 | [C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | N13CCC4CC1.c15ccc(Br)cc1.CC3=O.C45=O |
O=C(NCCCc1ccccc1)C1CCCN(CC(F)(F)F)C1 | 1559345 | [O][=C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O] | C15CCCN4C1.c16ccccc1.C4C(F)(F)F.C3CC6.O=C25.N23 |
CC(=O)Nc1ccc(C#CCNC(=O)c2cc(C)oc2C)cc1 | 1522812 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][C][#C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1] | c16ccc(C#CC5)cc1.c17cc(C)oc1C.CC3=O.C47=O.N36.N45 |
CC(NC(=O)c1cc(F)ccc1Br)c1ccncc1 | 360509 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14cc(F)ccc1Br.c15ccncc1.CC35.C24=O.N23 |
O=C(Nc1ccccc1)Nc1nc(C(=O)NC2CC2)cs1 | 190636 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][S][Ring1][O] | c17ccccc1.c16nc9cs1.O=C34.C59=O.C18CC1.N37.N46.N58 |
CC(C)Oc1ccc(-c2csc(Cn3ccc(=O)[nH]c3=O)n2)cc1 | 1217284 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][S][C][Branch1][=C][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | n16ccc(=O)[nH]c1=O.c15ccc8cc1.c18csc7n1.CC4C.O45.C67 |
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