SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1csc(-c2ccc(C(=O)N(C)CC(=O)N(C)C)cc2)n1 | 1225514 | [C][C][=C][S][C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][S][=N][Ring2][Ring1][Branch1] | c17ccc6cc1.Cc1csc7n1.C5C4=O.C36=O.N35C.N4(C)C |
CC1CCN(C(=O)CSc2nnc(-c3ccccc3)o2)CC1 | 1767193 | [C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][C][Ring2][Ring1][Branch1] | CC1CCN4CC1.c16nnc7o1.c17ccccc1.C4(=O)C5.S56 |
CNC(=O)c1ccc(CNc2ncnc3c2cnn3CCC#N)cc1 | 1554249 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][C][#N][C][=C][Ring2][Ring1][Branch1] | c16ncnc2c1cnn28.c17ccc9cc1.C8CC#N.C47=O.CN4.C59.N56 |
O=C(NCc1ccc(OCc2ccccn2)cc1)c1ccccn1 | 761975 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c19ccc5cc1.c18ccccn1.c17ccccn1.O=C37.N36.C69.O45.C48 |
Cc1ccc2oc(=O)c(S(=O)(=O)c3cc(F)cc(F)c3)cc2c1 | 282219 | [C][C][=C][C][=C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2oc(=O)c(S(=O)(=O)c3cc(F)cc(F)c3)cc2c1 |
NC(=O)c1cccc(Oc2ccc(NC(=O)c3ccco3)cc2)c1 | 922735 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][=C][Ring2][Ring1][Branch1] | c19cccc5c1.c16ccc7cc1.c18ccco1.NC9=O.C48=O.O56.N47 |
CC1CCCC(NC(=O)CC2(O)CCCCC2)C1C | 1064203 | [C][C][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][Ring1][P][C] | CC1CCCC4C1C.C15(O)CCCCC1.C3(=O)C5.N34 |
CCOC(=O)C1CCC(NC(=O)c2cnc(C3CCCO3)s2)C1 | 1350189 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][C][Ring2][Ring1][C] | C19CCC7C1.c18cnc%10s1.C1%10CCCO1.C49=O.C58=O.CC6.O46.N57 |
COc1cccc(OC)c1C(=O)N1CCCCCC1c1cc(C)on1 | 223990 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | c13cccc4c15.N12CCCCCC16.c16cc(C)on1.C25=O.CO3.O4C |
O=C(c1ccc2[nH]ccc2c1)N1CC2CCC1C2Oc1cccnc1 | 1518055 | [O][=C][Branch1][=C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16ccc2[nH]ccc2c1.N13CC2CCC1C24.c15cccnc1.O=C36.O45 |
CCOCC(=O)Nc1nnc(CC(C)c2ccccc2)s1 | 1605270 | [C][C][O][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C] | c16nnc7s1.c18ccccc1.C5C3=O.C7C8C.CC4.O45.N36 |
CCc1nnc(CNc2ccc(C(=O)NC(C)C)cc2C)o1 | 1153432 | [C][C][C][=N][N][=C][Branch2][Ring1][Branch2][C][N][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][N][C][O][Ring2][Ring1][Ring2] | c16ccc7cc1C.c18nnc9o1.C37=O.C5(C)C.CC8.C49.N46.N35 |
CC1(C)Oc2ccc(NC(=O)Nc3cccc(F)c3)cc2NC1=O | 617267 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][P][N][C][Ring2][Ring1][=Branch1][=O] | CC1(C)Oc2ccc6cc2NC1=O.c17cccc(F)c1.C45=O.N46.N57 |
Cn1ccc(NC(=O)NCc2ccnc(OC3CCC3)c2)n1 | 1361142 | [C][N][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][=N][Ring2][Ring1][Branch1] | c1%10ccnc6c1.Cn1ccc9n1.C17CCC1.C45=O.N49.N58.C8%10.O67 |
CN(Cc1cccc(Cl)c1)C(=O)C1Cc2ccccc2C(=O)O1 | 413613 | [C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O] | C15Cc2ccccc2C(=O)O1.c16cccc(Cl)c1.CN34.C35=O.C46 |
CCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccco2)c1 | 1629330 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][#C] | CCS(=O)(=O)c1ccc(O)c4c1.c15ccco1.C35=O.N34 |
Cn1nc(C(=O)NC2CCCC2)c2c1-c1ccccc1S(=O)(=O)C2 | 1600532 | [C][N][N][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][N] | Cn1nc5c2c1-c1ccccc1S(=O)(=O)C2.C14CCCC1.C35=O.N34 |
CC(C)=CCCC(C)=CCNC(=O)Nc1ccc[nH]c1=O | 1506256 | [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O] | c15ccc[nH]c1=O.C=6CCC=7C.CC=6C.C=7C4.C23=O.N24.N35 |
CC(=O)N1CCN(C(=O)CC2CC(C(C)C)C(CC#N)C=C2C)CC1 | 1807519 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][Ring2][C][C][#N][C][=C][Ring1][N][C][C][C][Ring2][Ring1][=Branch1] | C15CC6C7C=C1C.N13CCN4CC1.C4(=O)C5.CC3=O.C6(C)C.C7C#N |
C=CCN(Cc1ccc(OC)cc1)C(=O)c1ccco1 | 765599 | [C][=C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c17ccc3cc1.c16ccco1.C=CC4.N245.C26=O.C57.O3C |
CCOC(C)c1nccn1Cc1cccc(Br)c1 | 1333931 | [C][C][O][C][Branch1][C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c16cccc(Br)c1.c15nccn14.C35C.CC2.O23.C46 |
Cc1cc2n(n1)CCCN2C(=O)CCC(=O)NCCC(C)C | 345312 | [C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C] | Cc1cc2n(n1)CCCN23.C3(=O)CCC4=O.C5CC(C)C.N45 |
C=CCNC(=O)c1cc(-c2cccc(OC)c2)n(CC)n1 | 455726 | [C][=C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][N][Branch1][Ring1][C][C][N][=Ring1][#C] | c16cc8n7n1.c18cccc4c1.C=CC5.C36=O.N35.O4C.C7C |
CCn1ccc2cc(NC(=O)C3CCOC3)ccc21 | 726688 | [C][C][N][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][O][C][Ring1][Branch1][=C][C][=C][Ring1][=C][Ring1][P] | n17ccc2cc5ccc21.C16CCOC1.C46=O.CC7.N45 |
CCCC1=C(C(=O)OCC)C(c2ccc(O)cc2)NC(=O)N1 | 1112228 | [C][C][C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1] | CCCC1=C(C3=O)C5NC(=O)N1.c15ccc(O)cc1.O34.C4C |
COc1ccccc1-c1cc(C(=O)OCc2cncs2)n[nH]1 | 1549798 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=C][C][=Branch1][C][=O][O][C][C][=C][N][=C][S][Ring1][Branch1][=N][NH1][Ring1][=C] | c15ccccc18.c18cc6n[nH]1.c17cncs1.C36=O.CO5.O34.C47 |
O=C(c1ccncc1)N1CC2COCC2(COc2cccnc2)C1 | 1513506 | [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][O][C][C][Ring1][Branch1][Branch1][O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][S] | N13CC2COCC27C1.c16ccncc1.c15cccnc1.O=C36.C47.O45 |
CS(=O)(=O)NCC#CCOc1ccc2c(c1)OCO2 | 1399610 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][#C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c14ccc2c(c1)OCO2.C5C#CC3.CS6(=O)=O.N56.O34 |
CCC1CCCCN1S(=O)(=O)c1cc(C(=O)OC)ccc1F | 851446 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][#Branch2][F] | S3(=O)(=O)c1cc4ccc1F.C15CCCCN13.C24=O.CC5.O2C |
COC(=O)c1cccc(CCNC(=O)C2CC(=O)N(C)C2)c1 | 1420844 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][C] | c17cccc8c1.C16CC(=O)N(C)C1.C37=O.C8C5.C46=O.CO3.N45 |
Cc1ccc(CN2CCC(Oc3cccnc3)C2)s1 | 1447198 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N][S][Ring2][Ring1][C] | Cc1ccc7s1.N16CCC4C1.c15cccnc1.C67.O45 |
Cc1ccccc1Nc1nc(N)nc(CSc2ncccn2)n1 | 192188 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][N][=N][C][Branch1][O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][#C] | c14nc6nc(N)n1.Cc1ccccc15.c17ncccn1.N45.C36.S37 |
NC(=O)CCCNC(=O)COc1cc(Cl)ccc1Cl | 578734 | [N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c14cc(Cl)ccc1Cl.NC(=O)CCC5.C2(=O)C3.N25.O34 |
O=C(NCC1CCC1)c1nc(OCC2CC2)ccc1Cl | 1835006 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Ring2][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][O][Cl] | c17nc5ccc1Cl.C18CCC1.O=C37.C19CC1.N36.C68.O45.C49 |
Cc1ccc(Cl)cc1NCC(=O)Nc1cccc(C(=O)N(C)C)c1 | 344347 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O] | Cc1ccc(Cl)cc15.c16cccc7c1.C4C2=O.C37=O.N3(C)C.N45.N26 |
CCCn1cc(NC(=O)N2CC3CCCC3(CO)C2)nn1 | 1472561 | [C][C][C][N][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1][Branch1][Ring1][C][O][C][Ring1][#Branch2][N][=N][Ring2][Ring1][C] | N15CC2CCCC28C1.n17cc6nn1.CCC7.C45=O.N46.C8O |
Cc1c(C(=O)N(C)CCc2ccccc2)cnn1-c1ccccc1F | 1651885 | [C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1c5cnn17.c17ccccc1F.c16ccccc1.C35=O.N34C.C4C6 |
CC(=O)N1CCCN(C(=O)c2ccc(-n3cccc3)c(F)c2)CC1 | 941808 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N][C][C][Ring2][Ring1][Branch1] | N14CCCN5CC1.c16ccc7c(F)c1.n17cccc1.CC4=O.C56=O |
COc1ccc(-c2nc(CCNC(=O)CC3C=CCC3)co2)cc1 | 940061 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][C][Branch1][S][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][Branch1][=C][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c15ccc9cc1.c19nc7co1.C18C=CCC1.C4(=O)C8.C7C6.CO5.N46 |
CC(NS(C)(=O)=O)c1ccc2c(c1)OCCO2 | 1657988 | [C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.S4(C)(=O)=O.CC35.N34 |
CC(CCCO)NC(=O)N1CCC(OCC2CCCCO2)CC1 | 1315646 | [C][C][Branch1][Branch1][C][C][C][O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][O][O][C][C][C][C][C][C][O][Ring1][=Branch1][C][C][Ring1][=C] | N14CCC6CC1.CC7CCCO.C18CCCCO1.C34=O.N37.O56.C58 |
O=C(Oc1c(Cl)ccc2ccccc12)N1CCOCC1 | 1770250 | [O][=C][Branch2][Ring1][Ring1][O][C][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c15c(Cl)ccc2ccccc12.N14CCOCC1.O=C34.O35 |
CCCn1cc(S(=O)(=O)N(CCO)C2CC2)c(N)n1 | 491369 | [C][C][C][N][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][C][Ring1][Ring1][C][Branch1][C][N][=N][Ring1][S] | n16cc(S4(=O)=O)c(N)n1.CCC6.N345.C3CO.C15CC1 |
O=C(NC1CCCCCC1)c1ccc2c(c1)[nH]c(=O)c1ccncc12 | 1503611 | [O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Ring1][N] | c15ccc2c(c1)[nH]c(=O)c1ccncc12.C14CCCCCC1.O=C35.N34 |
CCC(C)n1ncc(C(=O)N2CC3CCCC3C2)c1C1CC1 | 1356363 | [C][C][C][Branch1][C][C][N][N][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][Branch2][=C][Ring1][#C][C][C][C][Ring1][Ring1] | N14CC2CCCC2C1.n16ncc5c17.CCC6C.C45=O.C17CC1 |
N#Cc1ccc(NC(=O)N2CCC(CN3CCOCC3)CC2)cc1 | 629737 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc7cc1.N15CCC8CC1.N16CCOCC1.C45=O.N47.C68 |
Fc1cnc(N2CCC3(CC2)CC(OCc2ccncc2)CO3)nc1 | 1927724 | [F][C][=C][N][=C][Branch2][Ring1][=N][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Branch1][O][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][O][Ring1][#C][N][=C][Ring2][Ring1][Branch2] | N16CCC2(CC1)CC5CO2.Fc1cnc6nc1.c17ccncc1.O45.C47 |
Cc1csc(COC(=O)c2ccc(OCC(F)F)nc2)n1 | 1386965 | [C][C][=C][S][C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O][=N][Ring2][Ring1][Ring2] | c17ccc6nc1.Cc1csc8n1.C5C(F)F.C37=O.C48.O34.O56 |
CC(C)CCNC(=O)C1CCCN(c2cnccn2)C1 | 1633084 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][N] | C16CCCN5C1.c15cnccn1.CC(C)CC4.C36=O.N34 |
CCNC(=O)NC1CCN(c2nc3ccccc3s2)CC1 | 1622589 | [C][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C] | c17nc2ccccc2s1.C18CCN7CC1.C45=O.CC6.N46.N58 |
Cc1cc(C)n(C)c(=O)c1S(=O)(=O)c1ccccc1 | 45872 | [C][C][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cc(C)n(C)c(=O)c1S(=O)(=O)c1ccccc1 |
NC(C(=O)NCCO)c1cccc(C(F)(F)F)c1 | 1263856 | [N][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c14cccc5c1.NC4C2=O.C5(F)(F)F.C3CO.N23 |
O=C(CSc1nncs1)Oc1cccc(Cl)c1 | 1159722 | [O][=C][Branch1][#Branch2][C][S][C][=N][N][=C][S][Ring1][Branch1][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c13cccc(Cl)c1.c15nncs1.O=C2C4.S45.O23 |
CC1CN(CCNc2ccccc2Cl)C(C)CO1 | 738907 | [C][C][C][N][Branch1][=N][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][C][C][O][Ring1][P] | CC1CN3C(C)CO1.c15ccccc1Cl.C3C4.N45 |
CC(C)C(C)NS(=O)(=O)c1ccc(Cl)cc1 | 152079 | [C][C][Branch1][C][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | S3(=O)(=O)c1ccc(Cl)cc1.CC(C)C2C.N23 |
COC(=O)c1cc(N)ccc1Sc1cccc(Cl)c1 | 745486 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c13cc(N)ccc14.c15cccc(Cl)c1.C23=O.CO2.S45 |
O=C1c2ccccc2S(=O)(=O)N1CC1CC1(Cl)Cl | 364089 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][O][C][C][C][C][Ring1][Ring1][Branch1][C][Cl][Cl] | O=C1c2ccccc2S(=O)(=O)N13.C14CC1(Cl)Cl.C34 |
Nc1cccc(Nc2nc3c(c(=O)[nH]2)CCCC3)c1 | 291688 | [N][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][C] | c14nc2c(c(=O)[nH]1)CCCC2.Nc1cccc5c1.N45 |
COCCNC(=O)C1CCN(c2ccc(-n3cccc3)cn2)CC1 | 448156 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=N][Ring1][O][C][C][Ring1][P] | C18CCN7CC1.c17ccc9cn1.n19cccc1.C5C6.C48=O.CO5.N46 |
CCOC(=O)CN(CC)C(=O)c1ccc(C)c(N)c1 | 572493 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][N][=C][Ring1][Branch2] | c17ccc(C)c(N)c1.C2(=O)C5.N356.C37=O.CC4.O24.C6C |
O=C(Nc1cnn(CC2CCCO2)c1)c1cn2ccccc2n1 | 808207 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Ring1][O][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c15cn2ccccc2n1.c14cnn6c1.C17CCCO1.O=C35.N34.C67 |
C=C(C)C1CCC(C)=C1COC(=O)c1cccnc1 | 18208 | [C][=C][Branch1][C][C][C][C][C][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | C=C(C)C1CCC(C)=C1C3.c14cccnc1.C24=O.O23 |
CCc1ccccc1CNS(=O)(=O)N1CCOCC1 | 1888160 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | N2S(=O)(=O)N1CCOCC1.c13ccccc14.CC3.C24 |
Cc1cc(NC(=O)Cc2ccc[nH]2)ccc1Oc1cccnc1 | 1336621 | [C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][=C][C][=C][Ring1][#C][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1cc6ccc14.c15cccnc1.c17ccc[nH]1.C3(=O)C7.N36.O45 |
CCCCn1ncc(C)c1NC(=O)c1cc(F)cc(C#N)c1 | 757701 | [C][C][C][C][N][N][=C][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2] | c14cc(F)cc(C#N)c1.n15ncc(C)c13.CCCC5.C24=O.N23 |
Cc1cc(S(C)(=O)=O)ccc1NC(=O)CCc1ccc(C#N)cc1 | 1072834 | [C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | Cc1cc(S(C)(=O)=O)ccc13.c14ccc(C#N)cc1.C2(=O)CC4.N23 |
CCC(=O)Nc1ccc(C(=O)n2nnc3ccccc32)cc1 | 98121 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][P] | C6(=O)n1nnc2ccccc21.c15ccc6cc1.CCC4=O.N45 |
CS(=O)(=O)c1cn[nH]c1C1CCCN1CCc1ccncc1 | 1030429 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | CS(=O)(=O)c1cn[nH]c14.C14CCCN12.c13ccncc1.C2C3 |
CCNS(=O)(=O)c1cc(Cl)c(OCC)cc1Cl | 136863 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][#Branch2][Cl] | S5(=O)(=O)c1cc(Cl)c3cc1Cl.CC4.N45.O23.C2C |
O=C(CS(=O)(=O)c1ccccc1Cl)NCC1CC1 | 634530 | [O][=C][Branch2][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][C][Ring1][Ring1] | O=C2CS(=O)(=O)c1ccccc1Cl.C14CC1.N23.C34 |
CC(C)c1ccc(NC(=O)CCC(=O)NCc2ccco2)cc1 | 95786 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | c18ccc6cc1.C3(=O)CCC4=O.c17ccco1.CC8C.N36.N45.C57 |
CC(C)C(=O)N(Cc1cccnc1)CC1CCCO1 | 1669308 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][C][O][Ring1][Branch1] | c16cccnc1.CC(C)C2=O.C15CCCO1.N234.C36.C45 |
O=C(NCc1ccc(F)cc1)c1cc(Br)c[nH]1 | 1790465 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1] | c15ccc(F)cc1.c14cc(Br)c[nH]1.O=C24.N23.C35 |
Cc1cccc(CC2(N3CC(=O)N4CCC(O)CC4C3=O)CC2)c1 | 883363 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][C][C][Branch2][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][Ring1][N][=O][C][C][Ring1][S][=C][Ring2][Ring1][#Branch1] | N17CC(=O)N2CCC(O)CC2C1=O.Cc1cccc6c1.C157CC1.C56 |
CC(=O)NC(C)C(=O)N(CC1CCC1)C(C)c1ccccc1 | 1134172 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccccc1.C4(C)C3=O.C17CCC1.CC2=O.N356.C68C.N24.C57 |
Cc1cc(=O)[nH]c(-c2cccc(OC(=O)c3ccn4cncc4c3)c2)n1 | 1538513 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][C][=C][N][C][=N][C][=C][Ring1][Branch1][C][=Ring1][=Branch2][=C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch2] | c17ccn2cncc2c1.Cc1cc(=O)[nH]c8n1.c18cccc6c1.C57=O.O56 |
Cc1ccc(C)c(NCC(=O)Nc2cccc(C(N)=O)c2)c1 | 899971 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1] | Cc1ccc(C)c5c1.c16cccc7c1.C4C3=O.C7(N)=O.N45.N36 |
Cc1ccccc1OCCNC(=O)CNS(C)(=O)=O | 671755 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][=Branch1][C][=O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccccc14.C2(=O)C6.S7(C)(=O)=O.C3C5.O34.N25.N67 |
NS(=O)(=O)C1CCCN(c2nc3ccccc3s2)C1 | 483703 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring1][#C] | NS(=O)(=O)C1CCCN4C1.c14nc2ccccc2s1 |
O=C(Cc1csc(N2CCCC2=O)n1)NCc1ccccc1F | 163361 | [O][=C][Branch2][Ring1][Ring1][C][C][=C][S][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=N][Ring1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccccc1F.c15csc7n1.N17CCCC1=O.O=C3C5.N34.C46 |
CNc1ccc(-c2cc(=O)c3cc(O)ccc3o2)cc1 | 55154 | [C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][Ring1][N][C][=C][Ring2][Ring1][C] | c15cc(=O)c2cc(O)ccc2o1.c14ccc5cc1.CN4 |
Cc1cc(C)c(C(=O)NCC2Cc3ccccc3O2)c(=O)[nH]1 | 1124957 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch1] | Cc1cc(C)c6c(=O)[nH]1.C17Cc2ccccc2O1.C46=O.N45.C57 |
Cc1nnsc1C(=O)N1CCCC(n2nnc3cc(F)ccc32)C1 | 223961 | [C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][P][N][N][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring1][S] | n16nnc2cc(F)ccc21.N14CCCC6C1.Cc1nnsc15.C45=O |
Cc1csc(CNS(=O)(=O)c2ccc3ccccc3c2)n1 | 559213 | [C][C][=C][S][C][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring2][Ring1][Ring2] | S5(=O)(=O)c1ccc2ccccc2c1.Cc1csc6n1.C46.N45 |
CSc1nc(C)cc(C(=O)N(C)Cc2cccc(F)c2)n1 | 541154 | [C][S][C][=N][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] | c17nc5cc(C)n1.c16cccc(F)c1.C35=O.N34C.CS7.C46 |
O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCC2 | 285357 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | O=S3(=O)c1ccc2c(c1)CCC2.c14ccccc1.N34 |
CC(C)(C)c1nnnn1CC(=O)NC1CCOCC1 | 1109399 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][O][C][C][Ring1][=Branch1] | c15nnnn14.C13CCOCC1.CC5(C)C.C4C2=O.N23 |
CN(c1ncccc1F)C(CCO)c1ccccc1 | 1480624 | [C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ncccc1F.c14ccccc1.C24CCO.CN23 |
COc1ccc(C)cc1NCCC(=O)N1CCn2cccc2C1C | 813236 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][C][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][=Branch2][C] | N13CCn2cccc2C1C.c14ccc(C)cc16.C5CC3=O.CO4.N56 |
Nc1c(Nc2ccc(F)cc2F)ncnc1N1CCOCC1 | 539010 | [N][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][N][C][C][O][C][C][Ring1][=Branch1] | Nc1c3ncnc14.c15ccc(F)cc1F.N14CCOCC1.N35 |
COCC(=O)N(C)CC(=O)Nc1c(C)cc(C)cc1C | 167242 | [C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C] | c16c(C)cc(C)cc1C.C4C2=O.C5C3=O.N25C.CO4.N36 |
O=C(c1cc(F)ccc1N1CCOCC1)N1CCc2sccc2C1 | 1865514 | [O][=C][Branch2][Ring1][Ring2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N13CCc2sccc2C1.c15cc(F)ccc14.N14CCOCC1.O=C35 |
CCOC(=O)Cn1cc(C#N)c(=O)c2c(C)cc(C)cc21 | 1696886 | [C][C][O][C][=Branch1][C][=O][C][N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring1][#C] | n15cc(C#N)c(=O)c2c(C)cc(C)cc21.C3(=O)C5.CC4.O34 |
N#Cc1cc(NC(=O)Nc2cn[nH]c2)ccc1OCC(F)(F)F | 1935992 | [N][#C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1][=C][C][=C][Ring1][#C][O][C][C][Branch1][C][F][Branch1][C][F][F] | N#Cc1cc7ccc16.c18cn[nH]c1.C5C(F)(F)F.C34=O.N37.N48.O56 |
COc1ccc(-c2noc(COc3c(C)nc(C)nc3C)n2)cc1 | 1008478 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=N][O][C][Branch2][Ring1][C][C][O][C][=C][Branch1][C][C][N][=C][Branch1][C][C][N][=C][Ring1][Branch2][C][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c16c(C)nc(C)nc1C.c15ccc8cc1.c18noc7n1.CO5.C47.O46 |
COc1cccc(C(=O)NCc2ncnn2C)c1F | 1386450 | [C][O][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=N][C][=N][N][Ring1][Branch1][C][=C][Ring1][S][F] | c14cccc6c1F.c17ncnn1C.C36=O.CO4.N35.C57 |
CCOC1CC(N(C)C(=O)Cn2cnnn2)C12CCCC2 | 1020249 | [C][C][O][C][C][C][Branch1][P][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][Ring1][=C][C][C][C][C][Ring1][Branch1] | C15CC6C12CCCC2.n17cnnn1.C3(=O)C7.N36C.CC4.O45 |
Cc1cc(S(=O)(=O)N2CCC(N3CCNC3=O)CC2)ccc1F | 1862643 | [C][C][=C][C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][C][Ring1][N][=C][C][=C][Ring2][Ring1][Branch1][F] | Cc1cc(S4(=O)=O)ccc1F.N14CCC5CC1.N15CCNC1=O |
CC(C)(C)C(=O)NCC(=O)Nc1ccc(Oc2cccnc2)nc1 | 1352053 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N] | c18ccc5nc1.CC(C)(C)C3=O.c16cccnc1.C7C4=O.N37.N48.O56 |
CC(C(=O)NCCc1ccc(F)cc1)n1cccn1 | 1628812 | [C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=N][Ring1][Branch1] | c15ccc(F)cc1.CC4C2=O.n14cccn1.C3C5.N23 |
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