SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C)Oc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1 | 313338 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c14ccc(S5(=O)=O)cc1.N15CCC(O)CC1.CC3C.O34 |
Cc1cc(C)c(CC(O)Cc2cccnc2)c(C)c1 | 738106 | [C][C][=C][C][Branch1][C][C][=C][Branch1][#C][C][C][Branch1][C][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1cc(C)c3c(C)c1.c14cccnc1.C3C(O)C4 |
COCc1ccc(C(=O)Nc2nc(C3CC3)c(C(=O)OC)s2)o1 | 1367153 | [C][O][C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][S][Ring1][N][O][Ring2][Ring1][Ring2] | c17nc%11c9s1.c1%10ccc8o1.C58=O.C1%11CC1.C49=O.CO6.C6%10.N57.O4C |
Cc1ccccc1CNC(=O)NCc1cccc(Cn2ccnc2)c1 | 640850 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][N] | Cc1ccccc18.c19cccc%10c1.n17ccnc1.C34=O.C58.N35.N46.C69.C7%10 |
Cc1[nH]c(C(=O)N2CCCC(C(=O)NC3CCCCC3)C2)c(C)c1C | 1879631 | [C][C][NH1][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#C][=C][Branch1][C][C][C][=Ring2][Ring1][#Branch1][C] | Cc1[nH]c7c(C)c1C.N14CCCC8C1.C16CCCCC1.C47=O.C58=O.N56 |
O=C(CCNC(=O)c1cnc2ccccc2n1)Nc1cccnc1 | 898032 | [O][=C][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c17cnc2ccccc2n1.c16cccnc1.O=C3CC5.C47=O.N45.N36 |
O=C(COc1ccc2ccccc2c1)Nc1ccc(-n2cncn2)cc1 | 1806427 | [O][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccc2ccccc2c1.c16ccc7cc1.n17cncn1.O=C3C4.O45.N36 |
COc1ccc(-c2ccc(CNC(=O)C(C)n3cncn3)s2)cc1 | 1896725 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1][S][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c15ccc9cc1.c19ccc8s1.C4(=O)C7C.n17cncn1.CO5.C68.N46 |
COCCC1(C(=O)NC(C2CC2)C2CC2)CCC1 | 1327314 | [C][O][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][C][C][Ring1][=C] | C167CCC1.C4C7.C36=O.C589.C18CC1.C19CC1.CO4.N35 |
COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2C1CC(C)C | 140637 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=N][C][=N][N][Ring1][Branch1][C][Ring1][#Branch2][C][C][Branch1][C][C][C] | C3(=O)C1=C(C)Nc2ncnn2C1CC(C)C.c14ccccc15.CO4.N35 |
CC(=O)NCc1ccc(C(=O)OC2CCCCC2)cc1 | 527215 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | c18ccc7cc1.C15CCCCC1.CC4=O.C37=O.N46.C68.O35 |
CCCOC(=O)C1CCCN(C(=O)Cc2ccccc2)C1 | 1058549 | [C][C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] | C16CCCN4C1.c17ccccc1.C4(=O)C7.CCC5.C36=O.O35 |
CCCC(=O)N1CCC(c2c[nH]c3ncccc23)CC1 | 1115100 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C] | c15c[nH]c2ncccc12.N14CCC5CC1.CCCC4=O |
CCC(C)NC(=O)NCCCn1c(C(F)(F)F)nc2cccnc21 | 446807 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=N] | n17c8nc2cccnc21.CCC5C.C6CC7.C8(F)(F)F.C34=O.N35.N46 |
Cc1cc(C)n(-c2cncc(NCCNC(=O)C(C)C)n2)n1 | 1214901 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][=C][N][=C][C][Branch1][=C][N][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=N][Ring1][#C][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n7n1.c17cncc6n1.C3(=O)C(C)C.C4C5.N46.N35 |
O=C1N=C(CN2CCCCC2)N=C2c3ccccc3OC12 | 512238 | [O][=C][N][=C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][Ring2][Ring1][=Branch2] | O=C1N=C(C4)N=C2c3ccccc3OC12.N14CCCCC1 |
CCc1nc(C)sc1CN1CCC2(CCCO2)CCC1=O | 977767 | [C][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][N][C][C][C][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C][C][C][Ring1][O][=O] | N13CCC2(CCCO2)CCC1=O.c14nc(C)sc15.CC4.C35 |
CCOc1ccccc1CCNc1nc(C)nc2oc(C)nc12 | 1843247 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=N][C][Branch1][C][C][=N][C][O][C][Branch1][C][C][=N][C][Ring1][O][=Ring1][=Branch1] | c16nc(C)nc2oc(C)nc12.c14ccccc17.C7C5.CC3.O34.N56 |
Cc1cc(C)c2c(C)c(C(=O)N3CCOCC3)sc2n1 | 1783097 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][S][C][Ring1][=C][=N][Ring2][Ring1][Ring1] | Cc1cc(C)c2c(C)c5sc2n1.N14CCOCC1.C45=O |
CC1(C(=O)Nc2ccc(-c3cc[nH]n3)cc2)CC1(Cl)Cl | 404990 | [C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][C][C][Ring1][P][Branch1][C][Cl][Cl] | c15ccc7cc1.CC16CC1(Cl)Cl.c17cc[nH]n1.C46=O.N45 |
O=C(NC1CCC2CCCC21)c1cnc(N2CCOCC2)nc1 | 1156420 | [O][=C][Branch1][=C][N][C][C][C][C][C][C][C][C][Ring1][Branch1][Ring1][Branch2][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N] | C15CCC2CCCC12.c16cnc4nc1.N14CCOCC1.O=C36.N35 |
N#Cc1cnc(NC(=O)c2ccc(Cl)cc2Cl)s1 | 777295 | [N][#C][C][=C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][S][Ring1][S] | c15ccc(Cl)cc1Cl.N#Cc1cnc4s1.C35=O.N34 |
CC(C)OCCC(=O)NCc1ccc(NC(N)=O)cc1 | 1053453 | [C][C][Branch1][C][C][O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2] | c18ccc7cc1.C5CC2=O.CC4C.C3(N)=O.O45.N26.C68.N37 |
CC(C)C(C)NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12 | 79497 | [C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c17cc(=O)[nH]c2ccccc12.CC(C)C6C.C4(=O)C5.C37=O.N46.O35 |
CCC(NC(=O)CSc1nc(N)cc(N)n1)c1ccc(C)cc1 | 131493 | [C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][N][=C][C][Branch1][C][N][=N][Ring1][Branch2][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c16nc(N)cc(N)n1.c15ccc(C)cc1.CCC35.C2(=O)C4.N23.S46 |
O=C(CNC(=O)C1(c2ccccc2)CC1)Nc1cccc2cccnc12 | 941604 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2cccnc12.c18ccccc1.O=C3C5.C178CC1.C47=O.N45.N36 |
Cc1cc(NC(=O)NCc2sccc2C)no1 | 1806318 | [C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=Ring1][Branch1][C][=N][O][Ring1][S] | Cc1cc6no1.c17sccc1C.C34=O.N36.N45.C57 |
Cc1ccc(OCCN2CC(CO)CC2=O)cc1C | 553281 | [C][C][=C][C][=C][Branch1][S][O][C][C][N][C][C][Branch1][Ring1][C][O][C][C][Ring1][#Branch1][=O][C][=C][Ring1][P][C] | Cc1ccc4cc1C.N15CC6CC1=O.C3C5.O34.C6O |
O=C1CN(C(=O)Nc2ccccc2)c2ccccc2N1 | 49605 | [O][=C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1] | O=C1CN3c2ccccc2N1.c15ccccc1.C34=O.N45 |
C=CCNC(=O)Nc1ccc(C)cc1OCC1CCCO1 | 772401 | [C][=C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][C][C][C][C][O][Ring1][Branch1] | c17ccc(C)cc15.C18CCCO1.C=CC6.C23=O.N26.N37.O45.C48 |
Cc1n[nH]c2ncc(C(=O)N3CC(C)C(N4CCOCC4)C3)cc12 | 1105798 | [C][C][=N][NH1][C][=N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | Cc1n[nH]c2ncc7cc12.N15CC6C(C)C1.N16CCOCC1.C57=O |
Cn1ccc(NC(=O)c2cc(NC(=O)C3CCCCC3)n(C)n2)n1 | 539856 | [C][N][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][C][C][N][=Ring1][#C][=N][Ring2][Ring1][#Branch1] | c18cc7n(C)n1.Cn1ccc6n1.C19CCCCC1.C48=O.C59=O.N46.N57 |
CC(=O)c1ccc(NC(=O)NC2(c3ccccc3F)CC2)cc1 | 1126430 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c18ccc7cc1.c19ccccc1F.C169CC1.CC8=O.C45=O.N47.N56 |
Cc1csc(CNC(=O)CCc2ccc(Cl)cc2)n1 | 559910 | [C][C][=C][S][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][C] | c16ccc(Cl)cc1.Cc1csc5n1.C3(=O)CC6.C45.N34 |
CSc1nc(C)c(CCC(=O)Nc2cccc(C(C)=O)c2)c(C)n1 | 261978 | [C][S][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][Branch1][C][C][=N][Ring2][Ring1][=Branch1] | c17nc(C)c6c(C)n1.c14cccc5c1.C6CC3=O.C5(C)=O.CS7.N34 |
Cn1c(CNC(=O)c2cc(=O)[nH]c3ccccc23)cc(=O)n(C)c1=O | 255640 | [C][N][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O] | c16cc(=O)[nH]c2ccccc12.Cn1c7cc(=O)n(C)c1=O.C46=O.C57.N45 |
CCc1noc(CC)c1CNC(=O)c1ccc(COC)cc1 | 1302517 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][C][O][C][C][=C][Ring1][=Branch2] | c16noc7c18.c15ccc9cc1.C25=O.CC6.C7C.C48.N24.C39.O3C |
O=C(Nc1cnn(-c2ccccc2)c1)NC(CCO)c1ccccc1 | 1020584 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cnn8c1.c18ccccc1.c17ccccc1.C57CCO.O=C34.N36.N45 |
Cc1ccc(N2CCCN(C(=O)C3CC3c3ccccc3)CC2)nn1 | 1272038 | [C][C][=C][C][=C][Branch2][Ring1][#C][N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][N][=N][Ring2][Ring1][Branch2] | N15CCCN4CC1.Cc1ccc5nn1.c17ccccc1.C16CC17.C46=O |
COC(CNC(C)c1cnc2cc(C)nn2c1C)c1ccc(F)cc1 | 1382326 | [C][O][C][Branch2][Ring1][Branch2][C][N][C][Branch1][C][C][C][C][=N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17cnc2cc(C)nn2c1C.c16ccc(F)cc1.C36C4.C57C.CO3.N45 |
O=C(CCOCC(F)(F)F)N=c1[nH]nc2ccccn12 | 563227 | [O][=C][Branch1][=N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][NH1][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | O=C(CC3)N=c1[nH]nc2ccccn12.C4C(F)(F)F.O34 |
O=C(Nc1nc(C2CC2)cs1)c1cc(-c2cccs2)n[nH]1 | 1000585 | [O][=C][Branch1][S][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#Branch2] | c14nc7cs1.c15cc6n[nH]1.c16cccs1.O=C35.C17CC1.N34 |
CCn1cc(C(=O)Nc2c(F)cccc2F)c(=O)c2ccc(C)nc21 | 15341 | [C][C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1] | n16cc5c(=O)c2ccc(C)nc21.c14c(F)cccc1F.C35=O.CC6.N34 |
CC1CCC(NC(=O)c2noc3c2CCCC3)CC1 | 64123 | [C][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | c16noc2c1CCCC2.CC1CCC5CC1.C46=O.N45 |
CC(C)C(C)NC(=O)c1cc(-c2ccccc2)no1 | 442922 | [C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | c15cc6no1.c16ccccc1.CC(C)C4C.C35=O.N34 |
CCCCN(C)C(=O)c1cc2cnn(CC)c2nc1N | 1141372 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1][N][=C][Ring1][O][N] | c15cc2cnn6c2nc1N.CCCC4.N34C.C35=O.C6C |
O=C(c1cc[nH]n1)N1CCC(Cc2ccc(F)cc2)CC1 | 937168 | [O][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][N][C][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C] | N13CCC5CC1.c16ccc(F)cc1.c14cc[nH]n1.O=C34.C56 |
CN(Cc1cccc(F)c1)C(=O)Nc1ccc2c(c1)OCC(=O)N2 | 1565321 | [C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c16ccc2c(c1)OCC(=O)N2.c17cccc(F)c1.CN35.C34=O.C57.N46 |
CCc1nc(CC(=O)NCC2CCN(c3ccccc3)C2)cs1 | 755610 | [C][C][C][=N][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=C][S][Ring2][Ring1][Branch1] | c17nc8cs1.C19CCN6C1.c16ccccc1.C8C4=O.CC7.N45.C59 |
CC(c1cccnc1)N(C)Cc1ncc(-c2ccccc2)o1 | 1481585 | [C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] | c16cccnc1.c15ncc7o1.c17ccccc1.CC36.N34C.C45 |
Cc1csc(NC(=O)Cc2c[nH]c3c(C)cccc23)n1 | 1178894 | [C][C][=C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] | c16c[nH]c2c(C)cccc12.Cc1csc5n1.C4(=O)C6.N45 |
COc1ncccc1CNC(=O)CSc1nc2ccccc2o1 | 410222 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c18nc2ccccc2o1.c14ncccc17.C3(=O)C6.CO4.C57.N35.S68 |
CCOC(=O)c1c[nH]c2cc(Cl)cc(OC)c2c1=O | 292390 | [C][C][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][Ring1][=N][=O] | c16c[nH]c2cc(Cl)cc5c2c1=O.C36=O.CC4.O34.O5C |
CC(NC(=O)c1ccco1)C(=O)Nc1ccc2c(c1)NC(=O)CO2 | 526798 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2] | c16ccc2c(c1)NC(=O)CO2.CC5C4=O.c17ccco1.C37=O.N35.N46 |
CC(C)(C)Oc1cc(CNC(=O)NCc2ccccc2CO)ccn1 | 1427269 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][=C][C][=N][Ring2][Ring1][Ring2] | c16cc9ccn1.c1%10ccccc1%11.CC5(C)C.C34=O.O56.C79.N37.N48.C8%10.C%11O |
CCCN(CCC)C(=O)CCn1cc(Br)ccc1=O | 957810 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=O] | n15cc(Br)ccc1=O.C2(=O)CC5.CCC3.N234.C4CC |
Cc1nc2ccccc2nc1Cn1ccccc1=O | 435649 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O] | Cc1nc2ccccc2nc14.n13ccccc1=O.C34 |
Cc1cccc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)c1 | 547536 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][Branch1] | c16c[nH]c2c(F)cccc2c1=O.Cc1cccc5c1.C46=O.N45 |
Cc1cc(NC(=O)CNc2ccc3c4c(cccc24)CC3)no1 | 233148 | [C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][=Branch2][=N][O][Ring2][Ring1][=Branch1] | c18ccc2c3c(cccc13)CC2.Cc1cc7no1.C5(=O)C6.N57.N68 |
CN(C)C(=O)c1ccc(NC(=O)N(C)CC2CC2)cc1 | 630294 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][=C][Ring1][#C] | c18ccc7cc1.CN3C.C38=O.C45=O.N56C.C19CC1.N47.C69 |
CCc1onc(C)c1NC(=O)NC(CO)c1cc(F)c(F)c(F)c1 | 1907301 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2] | c17cc(F)c(F)c(F)c1.c16onc(C)c15.C47CO.C23=O.CC6.N25.N34 |
CCn1c(SCC(=O)NC)nnc1-c1ccco1 | 19942 | [C][C][N][C][Branch1][=Branch2][S][C][C][=Branch1][C][=O][N][C][=N][N][=C][Ring1][O][C][=C][C][=C][O][Ring1][Branch1] | n14c5nnc16.c16ccco1.C3C2=O.CC4.S35.N2C |
CCC(C)N(C)C(=O)CSc1nnc(-c2ccco2)n1CC | 1087183 | [C][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C] | c17nnc8n16.c18ccco1.CCC4C.C3(=O)C5.N34C.S57.C6C |
Cc1csc(C(C#N)C(=O)COc2cc(C(C)C)ccc2C)n1 | 558285 | [C][C][=C][S][C][Branch2][Ring1][N][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][C][=N][Ring2][Ring1][=Branch1] | c14cc6ccc1C.C5(C#N)C(=O)C3.Cc1csc5n1.C6(C)C.O34 |
CC(=O)c1cnc(-c2ccc(Br)cc2)[nH]1 | 553908 | [C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][NH1][Ring1][N] | c14ccc(Br)cc1.c13cnc4[nH]1.CC3=O |
Cc1cc(C)nc(SCC(=O)Nc2nccs2)n1 | 3151 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=N][Ring1][P] | Cc1cc(C)nc6n1.c15nccs1.C4C3=O.S46.N35 |
O=C(CSc1ncn[nH]1)Nc1ccc(C(F)(F)F)cc1 | 120698 | [O][=C][Branch1][#Branch2][C][S][C][=N][C][=N][NH1][Ring1][Branch1][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c14ccc5cc1.c16ncn[nH]1.O=C2C3.C5(F)(F)F.S36.N24 |
CC1CN(S(=O)(=O)c2ccc(Cl)cc2)CN1C(=O)N(C)C | 1675706 | [C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][Ring1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C] | S5(=O)(=O)c1ccc(Cl)cc1.CC1CN5CN13.C34=O.N4(C)C |
O=C(CNc1cc(N2CCNC2=O)ccc1Cl)N1CCCCC1 | 1704507 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][=C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][Cl][N][C][C][C][C][C][Ring1][=Branch1] | c15cc6ccc1Cl.N16CCNC1=O.N13CCCCC1.O=C3C4.N45 |
COCc1cc(=O)[nH]c2cc(NC(=O)c3cc(C)cc(C)c3)ccc12 | 694698 | [C][O][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][P] | c18cc(=O)[nH]c2cc6ccc12.c17cc(C)cc(C)c1.C47=O.CO5.C58.N46 |
CCCc1cc(C(=O)N(C)Cc2ccc(OC)c3ncccc23)[nH]n1 | 1916503 | [C][C][C][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=N][C][=C][C][=C][Ring1][N][Ring1][=Branch1][NH1][N][=Ring2][Ring1][=Branch1] | c19ccc5c2ncccc12.c18cc7[nH]n1.CCC8.C47=O.N46C.C69.O5C |
COc1cc(CNC(=O)c2ccccc2F)ccc1OC(F)F | 167789 | [C][O][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=C][Ring1][P][O][C][Branch1][C][F][F] | c14cc8ccc15.c17ccccc1F.O5C(F)F.C37=O.CO4.C68.N36 |
COc1cccc(CC2(c3ccccc3)NC(N)=NC2=O)c1 | 1695753 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][N][=N][C][Ring1][N][=O][=C][Ring2][Ring1][Ring2] | C157NC(N)=NC1=O.c14cccc6c1.c17ccccc1.CO4.C56 |
CC(C)CC1CC(C(=O)NC2CCc3cc(F)ccc32)CC(=O)N1 | 1469504 | [C][C][Branch1][C][C][C][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2] | N4C1CCc2cc(F)ccc21.C16CC5CC(=O)N1.CC(C)C6.C45=O |
CCc1nnc(NC(=O)CCc2ccc(C)cc2)s1 | 547262 | [C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][Ring1][P] | c16ccc(C)cc1.c15nnc4s1.C3(=O)CC6.CC5.N34 |
NC(=O)CCN(CCc1ccccc1)C(=O)NC1CCCCC1 | 1196744 | [N][C][=Branch1][C][=O][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | c17ccccc1.C16CCCCC1.NC(=O)CC4.N245.C5C7.C23=O.N36 |
CCc1cccc(CC)c1NC(=O)c1ccc(-c2nc(C)no2)cc1 | 613992 | [C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][Ring1][N] | c16cccc7c14.c15ccc8cc1.c18nc(C)no1.C35=O.CC6.C7C.N34 |
COc1cccc(CNCCc2nc3cc(F)ccc3n2C)c1OC | 1131387 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][C][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O][C] | c18nc2cc(F)ccc2n1C.c14cccc9c15.C7C8.CO4.C69.N67.O5C |
Cc1nc2nnc3c(=O)n(-c4ccccc4C)ccc3n2n1 | 1699594 | [C][C][N][=C][N][=N][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=Ring1][=C][N][Ring2][Ring1][C][N][=Ring2][Ring1][Branch1] | Cc1nc2nnc3c(=O)n5ccc3n2n1.c15ccccc1C |
COc1cccc(-c2cc(-n3cccn3)ncn2)c1 | 430087 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][C][=N][Ring1][O][=C][Ring1][P] | c14cccc6c1.c16cc5ncn1.n15cccn1.CO4 |
COc1c(Cl)cccc1NC(=O)c1ccc[nH]1 | 1575722 | [C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1] | c13c4cccc1Cl.c15ccc[nH]1.C25=O.CO3.N24 |
O=C(Nc1ccc(N2CCNC2=O)cc1)c1cc2ccccc2[nH]1 | 983629 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c15cc2ccccc2[nH]1.c14ccc6cc1.N16CCNC1=O.O=C35.N34 |
O=C(NCC1CCCCN1C(=O)CCC1CCCO1)c1ccccc1 | 1214476 | [O][=C][Branch2][Ring1][Branch2][N][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C16CCCCN13.c15ccccc1.C3(=O)CC7.C17CCCO1.O=C25.N24.C46 |
CCCn1ncc(N2CCC(C(=O)NC3CCCC3)CC2)cc1=O | 876871 | [C][C][C][N][N][=C][C][Branch2][Ring1][#Branch1][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C][=C][C][Ring2][Ring1][Ring2][=O] | n18ncc5cc1=O.N15CCC7CC1.C16CCCC1.CCC8.C47=O.N46 |
CNS(=O)(=O)c1cccc(C(=O)NC2CCc3ccccc32)c1 | 249191 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][C] | S5(=O)(=O)c1cccc6c1.N4C1CCc2ccccc21.C46=O.CN5 |
O=C(NCC1COc2ccccc2O1)C1CC=CCC1 | 597190 | [O][=C][Branch1][P][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][C][=C][C][C][Ring1][=Branch1] | C16COc2ccccc2O1.C15CC=CCC1.O=C35.N34.C46 |
CC(C)(C)n1nc(C(=O)N2CCCC2Cn2cccn2)cc1C1CC1 | 956783 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][C][C][C][C][Ring1][Ring1] | n15nc4cc18.N13CCCC17.n16cccn1.CC5(C)C.C34=O.C18CC1.C67 |
O=C(Cc1cccs1)NCC1Cc2ccccc2O1 | 477013 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | C15Cc2ccccc2O1.c16cccs1.O=C3C6.N34.C45 |
COc1cccc(CNC(=O)c2cc3c(F)cccc3n2C)c1 | 544174 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c17cc2c(F)cccc2n1C.c15cccc8c1.C47=O.CO5.C68.N46 |
CCC1CCCCN1C(=O)NCc1cn(-c2ccccc2)nn1 | 1314553 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O] | C16CCCCN13.c17cn8nn1.c18ccccc1.C34=O.CC6.N45.C57 |
Cc1n[nH]cc1CNc1cnn(-c2ccccc2F)c1 | 1437433 | [C][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N] | c16ccccc1F.Cc1n[nH]cc15.c14cnn6c1.C35.N34 |
CC(C)C(=O)NCC#CCOc1cccc2c1OC(C)(C)C2 | 1399802 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][#C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1] | c15cccc2c1OC(C)(C)C2.CC(C)C3=O.C6C#CC4.N36.O45 |
CCC(C)n1ncc2c(C(=O)N(C(C)C)C3CCC3)cc(C)nc21 | 1185428 | [C][C][C][Branch1][C][C][N][N][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][C][Ring1][Ring2][C][=C][Branch1][C][C][N][=C][Ring1][P][Ring2][Ring1][Ring2] | n18ncc2c7cc(C)nc21.CCC8C.C16CCC1.C47=O.N456.C5(C)C |
C=CCNC(=O)c1snc(-c2ccncc2)c1N | 867653 | [C][=C][C][N][C][=Branch1][C][=O][C][S][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Ring1][O][N] | c15snc6c1N.c16ccncc1.C=CC4.C35=O.N34 |
Cc1nc(-c2ccc(NC(=O)NCc3ncc[nH]3)cc2)cs1 | 1416853 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][S][=C][S][Ring2][Ring1][Branch1] | c19ccc7cc1.Cc1nc9cs1.c18ncc[nH]1.C45=O.N47.N56.C68 |
COc1cccc(-c2ncc(C(C)(C)O)s2)c1OC | 1242308 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][S][Ring1][=Branch2][=C][Ring1][#C][O][C] | c13cccc6c14.c16ncc5s1.C5(C)(C)O.CO3.O4C |
CC(=O)Nc1ccc2c(c1)C(Cc1ccccc1C)NCC2 | 1091198 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][Ring1][#C] | c14ccc2c(c1)C(C5)NCC2.c15ccccc1C.CC3=O.N34 |
COc1ccc(S(=O)(=O)NCCC(N)=O)c(OC)c1 | 556445 | [C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][N][=O][C][Branch1][Ring1][O][C][=C][Ring1][P] | c12ccc(S5(=O)=O)c3c1.C4CC(N)=O.CO2.N45.O3C |
Cc1nn(CCC(=O)NCC(=O)C(C)(C)C)c(C)c1Br | 1697256 | [C][C][=N][N][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][C][Br] | Cc1nn4c(C)c1Br.C3C(=O)C(C)(C)C.C4CC2=O.N23 |
COC(=O)c1cc2ccccc2n1C(=O)OC(C)(C)C | 57392 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | c16cc2ccccc2n1C4=O.C5(C)(C)C.C36=O.CO3.O45 |
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