SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCOC(=O)C1CCN(C(=O)Cc2ccc(C)cc2)CC1 | 14477 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][S] | C16CCN4CC1.c17ccc(C)cc1.C4(=O)C7.C36=O.CC5.O35 |
COCc1cccc(C(=O)NC2CCCc3ccccc32)c1 | 111451 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | N4C1CCCc2ccccc21.c17cccc6c1.C46=O.CO5.C57 |
COC(=O)C1CC1C(=O)N1CCc2ccc(Cl)cc2C1 | 1387190 | [C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O] | N14CCc2ccc(Cl)cc2C1.C15CC16.C35=O.C46=O.CO3 |
Cc1ccc(-c2cc(C(=O)N3Cc4cnn(CCO)c4C3)[nH]n2)s1 | 1860748 | [C][C][=C][C][=C][Branch2][Ring1][P][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][Ring2][C][C][O][C][=Ring1][Branch2][C][Ring1][O][NH1][N][=Ring2][Ring1][C][S][Ring2][Ring1][#Branch1] | N15Cc2cnn7c2C1.Cc1ccc8s1.c18cc6[nH]n1.C56=O.C7CO |
CCOc1ccc(NC(=O)NCc2ccncc2CC)c(C)c1 | 1469261 | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | c16ccc8c(C)c1.c19ccncc1%10.C34=O.CC5.O56.N38.N47.C79.C%10C |
COC(=O)CC(CC(C)C)c1ccccc1OC | 1645743 | [C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | C2(=O)CC4CC(C)C.c14ccccc13.CO2.O3C |
O=C(CCc1cc2ccccc2[nH]c1=O)NCCN1CCOCC1 | 1645633 | [O][=C][Branch2][Ring1][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c16cc2ccccc2[nH]c1=O.N15CCOCC1.O=C3CC6.C4C5.N34 |
CCc1cccc(C)c1NC(=O)c1cnc(SC)nc1CC | 1776820 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring1][S][C][N][=C][Ring1][Branch2][C][C] | c16cccc(C)c13.c14cnc7nc15.C24=O.CC6.N23.S7C.C5C |
Cc1cccc(C(=O)N(Cc2ccncc2)C2CC2)c1C | 916201 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring1][C] | Cc1cccc6c1C.c17ccncc1.C36=O.N345.C15CC1.C47 |
CCc1cnc(CCNC(=O)N2CCc3cc(F)ccc3C2)s1 | 1448629 | [C][C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][S][Ring2][Ring1][Branch1] | N15CCc2cc(F)ccc2C1.c17cnc8s1.C8C6.C45=O.CC7.N46 |
COc1ccc(C(C)=O)cc1Cn1c(=O)oc2ccccc21 | 442706 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n15c(=O)oc2ccccc21.c13ccc4cc16.C4(C)=O.CO3.C56 |
COc1ccc(C(=O)CNC(=O)C2CC2)cc1Cl | 706230 | [C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][#C][Cl] | c14ccc7cc1Cl.C7(=O)C5.C36=O.C16CC1.CO4.N35 |
CC1Cc2ccccc2N1C(=O)NCc1cccnc1 | 657361 | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | CC1Cc2ccccc2N13.c16cccnc1.C34=O.N45.C56 |
CCC(C)(C)NC(=O)c1c(C)sc2ccn(C)c(=O)c12 | 858748 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][S][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][N][=Ring1][Branch2] | c15c(C)sc2ccn(C)c(=O)c12.CCC4(C)C.C35=O.N34 |
CC1CCCCC1NS(=O)(=O)c1ccc(C#N)cc1 | 314639 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | S2(=O)(=O)c1ccc(C#N)cc1.CC1CCCCC13.N23 |
CCOc1cc(NC(=O)N(CC)CC)ccc1OC | 633546 | [C][C][O][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][=C][Ring1][=C][O][C] | c15cc9ccc16.C23=O.N378.CC4.O45.N29.C7C.C8C.O6C |
CCC1COCCN1C(=O)c1c[nH]nc1-c1cccs1 | 1156226 | [C][C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] | C14COCCN12.c13c[nH]nc15.c15cccs1.C23=O.CC4 |
CC(C)C(=O)Nc1cccc(CNC(=O)c2cc3ccccc3o2)c1 | 245821 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | c18cc2ccccc2o1.c17cccc9c1.CC(C)C4=O.C58=O.N47.C69.N56 |
COCCNC(=O)N1CCC(n2c(=O)n(C)c3cncnc32)C1 | 1935803 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1][Ring1][O][C][Ring1][S] | n18c(=O)n(C)c2cncnc21.N15CCC8C1.C6C7.C45=O.CO6.N47 |
COc1cccc(-c2noc3ncnc(NCc4ccccn4)c23)c1 | 347213 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=N][O][C][=N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][P][Ring1][=C][=C][Ring2][Ring1][#Branch1] | c19noc2ncnc7c12.c15cccc9c1.c18ccccn1.CO5.N67.C68 |
Cc1ccc2c(c1)N(CCCC(=O)N1CCOCC1)C(=O)CO2 | 14792 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][S][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][Ring2][Ring1][Ring1] | Cc1ccc2c(c1)N(CCCC3=O)C(=O)CO2.N13CCOCC1 |
Cc1cccc(NC(=O)CCN2C(=O)CSc3ccccc32)n1 | 1628811 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=N][Ring2][Ring1][=Branch1] | C4(=O)CCN1C(=O)CSc2ccccc21.Cc1cccc5n1.N45 |
CC(=O)N1CCCC1Cn1c(=O)oc2ccccc21 | 1031007 | [C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n14c(=O)oc2ccccc21.N13CCCC15.CC3=O.C45 |
Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccccc3C)n2)c1 | 140177 | [C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=C][C][=Branch1][C][=O][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][P][=C][Ring2][Ring1][#Branch1] | n17ccc(=O)c6n1.Cc1cccc7c1.c15ccccc1C.C46=O.N45 |
CC(C)(C)CC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 | 716303 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][C][Ring1][S] | CC(C)(C)CC3=O.N13CCN4CC1.c14ccc5cn1.C5(F)(F)F |
O=C1CCC(C(=O)NCCc2c(Cl)cccc2Cl)N1 | 862032 | [O][=C][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][N][Ring2][Ring1][C] | c16c(Cl)cccc1Cl.O=C1CCC5N1.C35=O.C4C6.N34 |
CC(=O)Nc1ccc(OC(=O)CC2CC3CCC2C3)cc1 | 270562 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=C][Ring1][P] | c17ccc6cc1.C18CC2CCC1C2.C4(=O)C8.CC5=O.N57.O46 |
CC(=O)NCc1ccc(C(=O)N(Cc2ccccc2)C(C)C)cc1 | 353603 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | c19ccc8cc1.c1%10ccccc1.CC3=O.C48=O.N467.C7(C)C.N35.C59.C6%10 |
Cc1ccc(-c2nc(-c3cccc(C(=O)N4CCCC4)c3)no2)s1 | 1634070 | [C][C][=C][C][=C][Branch2][Ring1][P][C][=N][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N][=N][O][Ring2][Ring1][C][S][Ring2][Ring1][#Branch1] | c18cccc6c1.Cc1ccc7s1.c17nc8no1.N15CCCC1.C56=O |
O=C(NCCC(=O)N1CCCCC1)Nc1ccc(Cl)cc1Cl | 618837 | [O][=C][Branch1][S][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c16ccc(Cl)cc1Cl.N14CCCCC1.C5CC4=O.O=C23.N25.N36 |
CCC(C)NC(=O)c1cccnc1SCc1c(C)noc1C | 392315 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c15cccnc17.c16c(C)noc1C.CCC3C.C25=O.N23.S47.C46 |
CCC(=O)N1CCC(NC(=O)Nc2c(C)noc2CC)C1 | 1327600 | [C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][Ring1][P] | c16c(C)noc18.N13CCC7C1.CCC3=O.C45=O.N47.N56.C8C |
COc1cccc(CNC(=O)C(NC(C)=O)C(C)C)c1OC | 606488 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][C][=C][Ring2][Ring1][C][O][C] | c14cccc8c15.C2(=O)C7C(C)C.C3(C)=O.CO4.C68.N26.N37.O5C |
CCN(CC(=O)Nc1cnn(C)c1)c1ccccc1 | 662395 | [C][C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cnn(C)c1.c15ccccc1.C4C2=O.N345.CC3.N26 |
Cc1cccnc1NC(=O)c1ccc2ccn(C)c2c1 | 1837129 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2ccn(C)c2c1.Cc1cccnc14.C35=O.N34 |
CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1CCOC1 | 1888405 | [C][N][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][C][C][C][O][C][Ring1][Branch1] | c18ccc4cc1.c15ccccc1.C17CCOC1.CN36.C37=O.C68.O45 |
CCc1ccc(OC)c(-c2cc(C(C)=O)c(C)[nH]2)c1 | 1113997 | [C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][NH1][Ring1][=Branch2][=C][Ring1][P] | c15ccc3c6c1.c16cc4c(C)[nH]1.C4(C)=O.CC5.O3C |
CCCC1CN(C(=O)NCC(C)(C)c2ccncc2)CCO1 | 1430094 | [C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][O][Ring2][Ring1][Ring1] | C16CN3CCO1.c17ccncc1.C5C7(C)C.CCC6.C34=O.N45 |
CC(=O)NC(C(C)C)C1NCCc2cc3cc[nH]c3cc21 | 1094961 | [C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][N][C][C][C][=C][C][C][=C][NH1][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][Ring1][=N] | C5(C(C)C)C1NCCc2cc3cc[nH]c3cc21.CC4=O.N45 |
CNC(=O)CNc1ccccc1S(=O)(=O)NC(C)C | 462298 | [C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C] | c16ccccc1S5(=O)=O.C2(=O)C3.C4(C)C.CN2.N36.N45 |
CC(NC(=O)N(C)CCc1ccccn1)c1ccccc1 | 577625 | [C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccn1.c17ccccc1.CC47.C23=O.N35C.C5C6.N24 |
CCn1c(=O)c(C)nc2cc(-c3noc(-c4ccco4)n3)ccc21 | 863395 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][=N][C][=C][C][Branch1][P][C][=N][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2][=C][C][=C][Ring1][S][Ring2][Ring1][=Branch1] | n15c(=O)c(C)nc2cc7ccc21.c17noc6n1.c16ccco1.CC5 |
Cc1ccc(NC(=O)N2CCSc3ccc(N)cc32)cc1 | 502677 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | N15CCSc2ccc(N)cc21.Cc1ccc6cc1.C45=O.N46 |
CN(C)c1cccc(OCCN2CCCCS2(=O)=O)c1 | 789629 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch1][S][O][C][C][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring1][P] | N15CCCCS1(=O)=O.c16cccc4c1.CN6C.C3C5.O34 |
CC(=O)NCC1CCCN(C(=O)COc2ccc(C)cc2C)C1 | 1859849 | [C][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C] | c16ccc(C)cc1C.C18CCCN4C1.C4(=O)C5.CC3=O.N37.C78.O56 |
O=C(NC1CCc2c(Cl)cccc21)c1ccccn1 | 1834202 | [O][=C][Branch2][Ring1][C][N][C][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1] | N3C1CCc2c(Cl)cccc21.c14ccccn1.O=C34 |
CCCNC(=O)COc1cc(C(=O)NC(C)(C)C)ccc1N | 474719 | [C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=N][N] | c15cc8ccc1N.C2(=O)C4.C7(C)(C)C.CCC6.C38=O.N26.O45.N37 |
CN(C(=O)c1ccc(F)cc1)C(C#N)c1ccccc1 | 706275 | [C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc(F)cc1.c15ccccc1.C35C#N.CN23.C24=O |
COc1ccc(CCC(=O)Nc2cccc3[nH]ccc23)cc1OC | 1878703 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring2][Ring1][Ring2][O][C] | c17cccc2[nH]ccc12.c15ccc8cc16.C8CC4=O.CO5.N47.O6C |
Cc1cc(N2CCN(Cc3cccc(C#N)c3)CC2)n2ncnc2n1 | 407501 | [C][C][C][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][Ring1][#C][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][Branch2] | Cc1cc5n2ncnc2n1.c16cccc(C#N)c1.N15CCN4CC1.C46 |
CCc1cc(NC(=O)c2cnn(C(C)C)c2C(F)(F)F)[nH]n1 | 1117917 | [C][C][C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F][NH1][N][=Ring2][Ring1][Ring2] | c15cnn6c18.c17cc4[nH]n1.C8(F)(F)F.C35=O.C6(C)C.CC7.N34 |
Cc1ccc2nc(C(=O)NCc3cccc(F)c3)cn2c1 | 858733 | [C][C][C][=C][C][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][N][Ring1][S][C][=Ring2][Ring1][Ring2] | Cc1ccc2nc6cn2c1.c17cccc(F)c1.C46=O.N45.C57 |
C=CCN(CCO)S(=O)(=O)c1ccc(Cl)c(C)c1 | 1127295 | [C][=C][C][N][Branch1][Ring2][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2] | S4(=O)(=O)c1ccc(Cl)c(C)c1.C=CC2.N234.C3CO |
CCC1CCCN(C(=O)c2cc(C)n(-c3ccccc3)n2)C1 | 1894323 | [C][C][C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N][C][Ring2][Ring1][Ring2] | C16CCCN4C1.c15cc(C)n7n1.c17ccccc1.C45=O.CC6 |
O=C(N1CCC(O)C1)C1(c2cccs2)CCCCC1 | 1281639 | [O][=C][Branch1][O][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][C][Ring1][O] | C145CCCCC1.N13CCC(O)C1.c15cccs1.O=C34 |
COCCn1cc(C#N)c(=O)c2cc(Br)ccc21 | 944301 | [C][O][C][C][N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][=C] | n14cc(C#N)c(=O)c2cc(Br)ccc21.C3C4.CO3 |
Cc1ncsc1CNc1ccc(OCCO)nc1 | 1463949 | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][C][=C][C][=C][Branch1][Branch1][O][C][C][O][N][=C][Ring1][#Branch2] | c15ccc3nc1.Cc1ncsc16.C2CO.C46.N45.O23 |
CC(=O)NCCNC(=O)c1nc(N2CCCC2)ncc1Cl | 591739 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][O][Cl] | c18nc7ncc1Cl.N17CCCC1.CC3=O.C5C6.C48=O.N35.N46 |
CC(C)CCN(C)C(=O)c1cnc(N)c(Cl)c1 | 1664706 | [C][C][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14cnc(N)c(Cl)c1.CC(C)CC3.N23C.C24=O |
O=C(Nc1c[nH]cc(Br)c1=O)c1c(O)cc(F)cc1F | 1372710 | [O][=C][Branch1][=C][N][C][=C][NH1][C][=C][Branch1][C][Br][C][Ring1][#Branch1][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F] | c14c(O)cc(F)cc1F.c13c[nH]cc(Br)c1=O.O=C24.N23 |
Cc1cccc(C(=O)NCCn2c(C)nc3ccccc32)c1C | 1791447 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Branch1][C] | n17c(C)nc2ccccc21.Cc1cccc6c1C.C46=O.C5C7.N45 |
c1cncc(-c2noc(C3CN(Cc4ccco4)C3)n2)c1 | 697180 | [C][=C][N][=C][C][Branch2][Ring1][#Branch2][C][=N][O][C][Branch1][P][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][#Branch2][=N][Ring1][#C][=C][Ring2][Ring1][Branch1] | c1cncc8c1.c18noc7n1.C17CN5C1.c16ccco1.C56 |
CN(CC1(O)CCCC1)C(=O)Cc1cccc(OCC#N)c1 | 1361175 | [C][N][Branch1][N][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2] | c17cccc4c1.C16(O)CCCC1.C2(=O)C7.CN25.C3C#N.C56.O34 |
CCCCc1nnc(NC(=O)N2CCc3sccc3C2)s1 | 583789 | [C][C][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][S][Ring1][P] | N15CCc2sccc2C1.c17nnc6s1.CCCC7.C45=O.N46 |
CN(C(=O)C1CN(C(=O)c2cnccn2)C1)C1CCCCC1 | 964913 | [C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][C][C][C][C][C][Ring1][=Branch1] | c16cnccn1.C15CCCCC1.C17CN4C1.CN35.C37=O.C46=O |
Cc1nc(-c2ccc(NC(=O)c3ccccc3)cc2)no1 | 447733 | [C][C][=N][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][=N][O][Ring2][Ring1][Ring2] | c17ccc5cc1.Cc1nc7no1.c16ccccc1.C46=O.N45 |
Cc1cc(C)c(NC(=O)c2nc(-c3ccco3)sc2C)c(C)n1 | 1757552 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][C][=Ring1][#Branch2][C][C][Branch1][C][C][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)c5c(C)n1.c16nc7sc1C.c17ccco1.C46=O.N45 |
CC(NC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1 | 633452 | [C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18cccc9c1.N19CCCC1=O.c17ccccc1.CC57.C34=O.N35.N46.C68 |
CCOC(=O)N1CCCC(C(=O)Nc2cc(F)ccc2Cl)C1 | 1110898 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Cl][C][Ring1][P] | c17cc(F)ccc1Cl.N14CCCC8C1.C34=O.C58=O.CC6.O36.N57 |
NC(=O)C1CCN(C(=O)CCNC(=O)c2ccc3ccccc3c2)C1 | 742956 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][=Branch1] | c18ccc2ccccc2c1.C17CCN4C1.C4(=O)CC6.NC7=O.C58=O.N56 |
CC(NC(=O)Cn1cnc(C#N)n1)c1ccc(Cl)cc1Cl | 349958 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c15ccc(Cl)cc1Cl.n14cnc(C#N)n1.C2(=O)C4.CC35.N23 |
CCOC(=O)C1CCN(C(=O)CC2CC3CCC2C3)CC1 | 459118 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][S] | C17CCN5CC1.C18CC2CCC1C2.C5(=O)C8.C47=O.CC6.O46 |
COC(=O)C(Cc1ccc(F)cc1)NC(=O)c1c(C)nn(C)c1C | 1464586 | [C][O][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] | c15c(C)nn(C)c1C.c16ccc(F)cc1.C2(=O)C4C6.C35=O.CO2.N34 |
CC(NS(C)(=O)=O)C(=O)NC(C)c1ccc(Cl)cc1Cl | 671802 | [C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c16ccc(Cl)cc1Cl.CC3C2=O.S5(C)(=O)=O.C46C.N35.N24 |
CCc1n[nH]c(NC(=O)Cc2cccc(F)c2F)c1Br | 1310656 | [C][C][C][=N][NH1][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=C][Ring1][P][Br] | c16cccc(F)c1F.c15n[nH]c4c1Br.C3(=O)C6.CC5.N34 |
CCC(NC(=O)c1ccc(F)cc1Cl)c1ccccc1 | 139449 | [C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc(F)cc1Cl.c15ccccc1.CCC35.C24=O.N23 |
CC(=O)NCCNC(=O)N1CCC(C(=O)c2ccccc2)CC1 | 752299 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | N15CCC8CC1.c19ccccc1.CC3=O.C6C7.C45=O.C89=O.N36.N47 |
C=CCNc1ncc(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)s1 | 1373101 | [C][=C][C][N][C][=N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][=C][Ring1][N][S][Ring2][Ring1][Ring2] | c17ccc2[nH]nc9c2c1.c16ncc8s1.C=CC5.C48=O.C9(N)=O.N56.N47 |
Cc1ccc(C(=O)N2CCN(S(C)(=O)=O)C2)cc1 | 12717 | [C][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][Ring1][=Branch2][C][=C][Ring1][P] | Cc1ccc5cc1.N13CCN4C1.S4(C)(=O)=O.C35=O |
CC(C)(C)n1cc(NC(=O)CCN2CCOC2=O)cn1 | 692886 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][N][C][C][O][C][Ring1][Branch1][=O][C][=N][Ring1][S] | n15cc4cn1.N16CCOC1=O.C3(=O)CC6.CC5(C)C.N34 |
CC(C)(C)NC(=O)c1cccc(NC(=O)NC(C)(CO)C2CC2)c1 | 1277199 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][Ring1][Ring1][=C][Ring1][P] | c19cccc8c1.C7%10(C)CO.CC6(C)C.C39=O.C45=O.C1%10CC1.N36.N48.N57 |
Cc1ccc(CNC(=O)c2cnn(-c3ccc(Cl)cc3)c2)cc1 | 624124 | [C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7cc1.c18ccc(Cl)cc1.c16cnn8c1.C46=O.C57.N45 |
CCNc1ncc2nc(C(=O)OCC)c(=O)n(CC)c2n1 | 50045 | [C][C][N][C][=N][C][=C][N][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][Ring1][=C][=N][Ring2][Ring1][C] | c16ncc2nc7c(=O)n8c2n1.C37=O.CC5.N56.O34.C4C.C8C |
FC(F)(F)CN1CCC(NC(c2ccccc2)c2ccncc2)C1 | 1747105 | [F][C][Branch1][C][F][Branch1][C][F][C][N][C][C][C][Branch2][Ring1][Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | N13CCC5C1.c16ccccc1.c17ccncc1.FC(F)(F)C3.C467.N45 |
COc1ccc(CNC(=O)Cc2c(F)cccc2F)cc1 | 1902947 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring1] | c17c(F)cccc1F.c14ccc6cc1.C3(=O)C7.CO4.C56.N35 |
O=C(Nc1ccc(Cl)cc1)c1ccc(-c2cncnc2)nc1 | 1879930 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][N] | c14ccc(Cl)cc1.c15ccc6nc1.c16cncnc1.O=C35.N34 |
CCCc1cc(-c2nc(-c3ccccn3)no2)[nH]n1 | 1207159 | [C][C][C][C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][NH1][N][=Ring1][S] | c14cc5[nH]n1.c15nc6no1.c16ccccn1.CCC4 |
CC1=NC(C(=O)N2CCC(CC(=O)N3CCCC3)CC2)C(C)=C1C | 853573 | [C][C][=N][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][C] | CC1=NC6C(C)=C1C.N14CCC7CC1.N15CCCC1.C7C5=O.C46=O |
C#CCNC(=O)C(C)NS(=O)(=O)c1ccc(OC)cc1 | 387552 | [C][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | S6(=O)(=O)c1ccc3cc1.C2(=O)C5C.C#CC4.N24.N56.O3C |
CC(C)OCCC(=O)Nc1nc(-c2cc(F)ccc2F)cs1 | 1892391 | [C][C][Branch1][C][C][O][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][S][Ring1][=N] | c17cc(F)ccc1F.c16nc7cs1.C5CC3=O.CC4C.O45.N36 |
Cc1ccn2cc(C(=O)Nc3nnc(C4CCCCC4)s3)nc2c1 | 232880 | [C][C][C][=C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O][N][=C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][#Branch1] | Cc1ccn2cc7nc2c1.c16nnc8s1.C18CCCCC1.C57=O.N56 |
CN(C)C(=O)c1cn(CCC#N)nc1-c1cccc2ccccc12 | 104454 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][Branch1][C][C][C][#N][N][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2ccccc12.c14cn5nc16.C5CC#N.CN3C.C34=O |
CNC(=O)c1cnn(-c2cc(-c3nc(C(C)C)no3)ccn2)c1C | 873418 | [C][N][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][=Branch2][C][=C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][=C][C][=N][Ring1][=C][C][=Ring2][Ring1][Ring1][C] | c15cnn7c1C.c17cc8ccn1.c18nc6no1.C45=O.C6(C)C.CN4 |
Cc1ncc(-c2ccc(NC(=O)c3c(C)oc(C)c3C)cc2)o1 | 1786916 | [C][C][=N][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][Ring1][P][O][Ring2][Ring1][=Branch1] | c16c(C)oc(C)c1C.c17ccc5cc1.Cc1ncc7o1.C46=O.N45 |
CC(C)Cc1cc(C(=O)NCc2nc(N)nc(N(C)C)n2)n(C)n1 | 1413557 | [C][C][Branch1][C][C][C][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][N][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][#Branch2][N][Branch1][C][C][N][=Ring2][Ring1][Ring2] | c18nc5nc(N)n1.c17cc6n(C)n1.CC(C)C7.C36=O.N5(C)C.N34.C48 |
Cc1nnc2cc(N3CCN(Cc4ccsc4)CC3)cnn12 | 1856024 | [C][C][=N][N][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][N][C][=N][N][Ring2][Ring1][Branch1][Ring2][Ring1][C] | Cc1nnc2cc6cnn12.N16CCN5CC1.c17ccsc1.C57 |
Cc1nnc2ccc(N3CCCC(C(=O)NCCC(C)C)C3)nn12 | 424225 | [C][C][=N][N][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][=C][=N][N][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | Cc1nnc2ccc6nn12.N16CCCC7C1.C5CC(C)C.C47=O.N45 |
Cc1cc(F)c(C(=O)Nc2ccc3c(c2)C(=O)NCC3)cc1F | 1749149 | [C][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1][F] | c15ccc2c(c1)C(=O)NCC2.Cc1cc(F)c6cc1F.C46=O.N45 |
CCn1nc(C)c(NC(=O)c2ccc(OC)c(OC)c2)c1C(N)=O | 1015253 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C][Branch1][C][N][=O] | n19nc(C)c6c17.c18ccc4c5c1.C38=O.C7(N)=O.CC9.N36.O4C.O5C |
COc1cc(CNc2ccccn2)cc(Cl)c1O | 313254 | [C][O][C][=C][C][Branch1][O][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][Branch1][C][Cl][=C][Ring1][#C][O] | c13cc6cc(Cl)c1O.c15ccccn1.CO3.C46.N45 |
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