SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1nn(CC(=O)NCc2ccco2)c(=O)c2cc3ccccc3n12 | 142779 | [C][C][=N][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch2][Ring1][=Branch2] | Cc1nn6c(=O)c2cc3ccccc3n12.c17ccco1.C6C4=O.N45.C57 |
CC(=O)Nc1cc(C(=O)N2CCC(C)CC2)ccc1F | 1657862 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][#C][F] | c15cc6ccc1F.N14CCC(C)CC1.CC3=O.C46=O.N35 |
O=C(Cc1ccon1)N1CCC(OCc2ccccc2F)CC1 | 1434234 | [O][=C][Branch1][=Branch2][C][C][C][=C][O][N][=Ring1][Branch1][N][C][C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C] | N13CCC5CC1.c17ccccc1F.c16ccon1.O=C3C6.O45.C47 |
Cc1nn(CC(C)C)c(C)c1CC(=O)Nc1ccccc1F | 163639 | [C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1nn4c(C)c15.c13ccccc1F.C4C(C)C.C5C2=O.N23 |
Cc1ccccc1C1CCCN1S(=O)(=O)c1ccccc1C#N | 768241 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | S2(=O)(=O)c1ccccc1C#N.Cc1ccccc13.C13CCCN12 |
CCOC(=O)c1csc(Nc2cc(N)ccc2C)n1 | 472215 | [C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][=C][N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=N][Ring1][=C] | c16cc(N)ccc1C.c17csc5n1.C37=O.CC4.O34.N56 |
Cc1cccc(Nc2ncnc(N3CCCC(C)C3)c2N)n1 | 537216 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=N][C][=N][C][Branch1][N][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][=N][N][=N][Ring2][Ring1][Branch1] | c15ncnc6c1N.Cc1cccc4n1.N16CCCC(C)C1.N45 |
Cc1ccc(CN(C)C(CCO)c2ccccc2)cc1F | 1443652 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][F] | Cc1ccc5cc1F.c16ccccc1.C46CCO.N34C.C35 |
Cc1cc(C(C)NC(=O)C(C)Oc2ccccc2)c(C)o1 | 906937 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][O][Ring2][Ring1][Ring2] | Cc1cc7c(C)o1.c15ccccc1.C3(=O)C4C.C67C.N36.O45 |
COCCn1cc(NC(=O)C2CC(=O)N(Cc3ccccn3)C2)cn1 | 1163521 | [C][O][C][C][N][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][C][=N][Ring2][Ring1][Branch1] | C17CC(=O)N9C1.n18cc6cn1.c1%10ccccn1.C5C8.C47=O.CO5.N46.C9%10 |
Cc1ccc(NCc2nnc(-c3ccccc3)o2)c(F)c1 | 703518 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][Branch1][C][F][=C][Ring2][Ring1][Ring2] | Cc1ccc5c(F)c1.c16nnc7o1.c17ccccc1.N45.C46 |
COc1ccc(NC(=O)COc2nnc3ccccn23)cc1OC | 169857 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][O][C] | c16nnc2ccccn12.c17ccc9cc18.C4(=O)C5.CO7.N49.O56.O8C |
CC(C)C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 | 817918 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][#N][C][C][Ring2][Ring1][C] | c15oc6nc1C#N.N14CCN5CC1.CC(C)C4=O.c16ccco1 |
O=C(NCc1cc2ccccn2n1)Nc1cccs1 | 1524491 | [O][=C][Branch1][S][N][C][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][N][C][=C][C][=C][S][Ring1][Branch1] | c17cc2ccccn2n1.c16cccs1.O=C34.N35.C57.N46 |
CCOc1ccccc1Oc1c(C)oc2cc(O)ccc2c1=O | 1598236 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][C][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][N][=O] | c16c(C)oc2cc(O)ccc2c1=O.c14ccccc15.CC3.O34.O56 |
Cc1cccc(-c2nc3ncccc3c(=O)n2N)c1 | 1408739 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][N][=C][Ring2][Ring1][C] | c14nc2ncccc2c(=O)n1N.Cc1cccc4c1 |
CCNc1ncccc1S(=O)(=O)NCc1ccsc1 | 851252 | [C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][S][C][=Ring1][Branch1] | c15ncccc1S4(=O)=O.c16ccsc1.CC2.N25.N34.C36 |
COc1ccccc1OCC(=O)Nc1ccc(N)cc1Cl | 329476 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Cl] | c16ccc(N)cc1Cl.c14ccccc15.C3C2=O.CO4.O35.N26 |
COC(=O)C(C)NC1=NS(=O)(=O)c2ccccc21 | 160974 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N4C1=NS(=O)(=O)c2ccccc21.C3(=O)C4C.CO3 |
COc1ccc(OC)c(COC(=O)c2ccc(N)cc2)c1 | 709702 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c15ccc6c8c1.c17ccc(N)cc1.C37=O.CO5.O6C.C48.O34 |
Cc1cc(C(=O)COC(=O)c2ccc3c(c2)OCO3)c(C)[nH]1 | 1801779 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Branch1][C][C][NH1][Ring2][Ring1][Branch1] | c17ccc2c(c1)OCO2.Cc1cc6c(C)[nH]1.C6(=O)C5.C47=O.O45 |
CC(C)CCCOc1nc2sccn2c1CO | 352834 | [C][C][Branch1][C][C][C][C][C][O][C][N][=C][S][C][=C][N][Ring1][Branch1][C][=Ring1][Branch2][C][O] | c14nc2sccn2c15.CC(C)CCC3.O34.C5O |
CS(=O)(=O)N1CCC(c2nc3cc(Cl)ccc3s2)CC1 | 655968 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][S] | c15nc2cc(Cl)ccc2s1.N14CCC5CC1.CS4(=O)=O |
O=C(c1cccnc1)N(CCCN1CCOCC1)Cc1ccncc1 | 952972 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16cccnc1.N14CCOCC1.c17ccncc1.C3CC4.O=C26.N235.C57 |
N#Cc1ccc(C(=O)NCC(O)c2ccsc2)cc1 | 835344 | [N][#C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][P] | N#Cc1ccc5cc1.c16ccsc1.C4C6O.C35=O.N34 |
COC(=O)C(C)(C)NC(=O)c1ccc(Cl)cc1F | 363475 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | c15ccc(Cl)cc1F.C2(=O)C4(C)C.C35=O.CO2.N34 |
CC(C)COc1ccc(C(=O)N(C)C)cc1Br | 323914 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][Br] | c14ccc5cc1Br.CC(C)C3.C25=O.N2(C)C.O34 |
COc1cc(C#N)ccc1CN1CCc2cc(F)ccc2C1 | 1918029 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | N14CCc2cc(F)ccc2C1.c13cc(C#N)ccc15.CO3.C45 |
CNC(=O)CCNc1ccc(F)c(C(F)(F)F)c1 | 728365 | [C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] | c14ccc(F)c5c1.C2(=O)CC3.C5(F)(F)F.CN2.N34 |
COc1ccc(C(=O)N2CCN(CC(=O)NC(C)C)CC2)cc1 | 981845 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | c15ccc8cc1.N13CCN6CC1.C6C4=O.C38=O.C7(C)C.CO5.N47 |
CN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccccc3)ccc21 | 210568 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][#Branch1] | CN1C(=O)C(C)(C)COc2cc5ccc21.c16ccccc1.C46=O.N45 |
CN(Cc1nccn1C(F)F)S(=O)(=O)c1cccc(C#N)c1 | 409131 | [C][N][Branch1][=C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | S3(=O)(=O)c1cccc(C#N)c1.c15nccn14.CN23.C4(F)F.C25 |
CC(C)(CNC(=O)c1cccc(-n2cccn2)n1)c1ccncc1 | 1413907 | [C][C][Branch1][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15cccc7n1.c16ccncc1.CC6(C)C4.n17cccn1.C35=O.N34 |
CCOC(=O)c1noc(Cc2cccc(OC)c2)n1 | 526401 | [C][C][O][C][=Branch1][C][=O][C][=N][O][C][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=N][Ring1][=C] | c18cccc5c1.c16noc7n1.C36=O.CC4.O34.C78.O5C |
Cc1cccc(OCCNC(=O)COc2ccc(F)c(F)c2)c1 | 303184 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][=Branch1] | c17ccc(F)c(F)c1.Cc1cccc6c1.C3(=O)C5.C4C8.O46.N38.O57 |
CCC(C)N(C)C(=O)NCc1cccc(NC(C)=O)c1 | 1232950 | [C][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2] | c18cccc7c1.CCC5C.N25C.C23=O.C4(C)=O.N36.C68.N47 |
CC1CCN(C(=O)c2ccc(F)c(S(=O)(=O)NC(C)C)c2)CC1 | 617550 | [C][C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Ring1][=C][C][C][Ring2][Ring1][=Branch1] | c16ccc(F)c(S5(=O)=O)c1.CC1CCN3CC1.C36=O.C4(C)C.N45 |
CCOC(=O)c1nnn(CC(=O)N2CCCCC2)c1N | 840437 | [C][C][O][C][=Branch1][C][=O][C][N][=N][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Ring1][=C][N] | c16nnn7c1N.N14CCCCC1.C7C4=O.C36=O.CC5.O35 |
Cc1cc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)on1 | 921824 | [C][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Ring1][N][O][N][=Ring2][Ring1][Ring2] | c17cccc(Cl)c1.Cc1cc6on1.c15nnc7s1.C46=O.N45 |
Cn1nnnc1NCc1ccc(-c2ccccc2Cl)o1 | 104355 | [C][N][N][=N][N][=C][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][N] | c16ccccc1Cl.Cn1nnnc14.c15ccc6o1.N34.C35 |
O=C(C1CCCN1C(=O)c1cc2scnc2[nH]1)N1CCCC1 | 1172578 | [O][=C][Branch2][Ring1][Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][S][C][=N][C][=Ring1][Branch1][NH1][Ring1][Branch2][N][C][C][C][C][Ring1][Branch1] | c16cc2scnc2[nH]1.C15CCCN14.N13CCCC1.O=C35.C46=O |
O=C(Nc1cccc(-c2ccc(=O)[nH]n2)c1)c1ccco1 | 1848754 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][N][C][C][=C][C][=Branch1][C][=O][NH1][N][=Ring1][#Branch1][=C][Ring1][=N][C][=C][C][=C][O][Ring1][Branch1] | c14cccc6c1.c16ccc(=O)[nH]n1.c15ccco1.O=C35.N34 |
O=c1cc(Nc2cccc3ccccc23)[nH]c(=O)[nH]1 | 20542 | [O][=C][C][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][NH1][C][=Branch1][C][=O][NH1][Ring2][Ring1][C] | c15cccc2ccccc12.O=c1cc4[nH]c(=O)[nH]1.N45 |
Cc1ccc(NC(=O)CN2CCOCC2C2CC2)cc1Cl | 1374570 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1][Cl] | Cc1ccc5cc1Cl.N14CCOCC16.C3(=O)C4.C16CC1.N35 |
Cc1noc(C23COCC2CN(C(=O)c2ccnn2C)C3)n1 | 1501090 | [C][C][=N][O][C][Branch2][Ring1][O][C][C][O][C][C][Ring1][Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][Ring1][S][=N][Ring2][Ring1][Branch1] | C126COCC1CN4C2.Cc1noc6n1.c15ccnn1C.C45=O |
Cc1csc(NC(=O)c2cc(F)cc3[nH]cnc23)n1 | 648124 | [C][C][=C][S][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1][=N][Ring2][Ring1][C] | c16cc(F)cc2[nH]cnc12.Cc1csc5n1.C46=O.N45 |
O=C(CCn1cc(Br)cn1)N1CCN(CCO)CC1 | 1273107 | [O][=C][Branch1][=N][C][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | N12CCN3CC1.n14cc(Br)cn1.O=C2CC4.C3CO |
O=C(NCc1ccc2c(c1)OCO2)N1CCc2sccc2C1 | 198577 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | c16ccc2c(c1)OCO2.N14CCc2sccc2C1.O=C34.N35.C56 |
COCCCNC(=O)C1(C)CCC(=O)N1c1ccc(C(C)C)cc1 | 347284 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2] | C15(C)CCC(=O)N17.c17ccc6cc1.C3CC4.C25=O.C6(C)C.CO3.N24 |
CN(C)C(=O)COc1ccccc1CNc1cccc2c1CCCC2 | 1760709 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1] | c17cccc2c1CCCC2.c15ccccc18.C3(=O)C4.CN3C.O45.C68.N67 |
CCN(CC(=O)Nc1sccc1C#N)Cc1c(F)cccc1F | 811168 | [C][C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][#N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c17c(F)cccc1F.c16sccc1C#N.C4C2=O.N345.CC3.N26.C57 |
CCN(C(=O)C1CC(=O)Nc2ccccc21)c1ccc(C)cc1C | 609316 | [C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] | C3(=O)C1CC(=O)Nc2ccccc21.c15ccc(C)cc1C.N345.CC4 |
Cc1ccc(NC(=O)Cn2cnnc2C#N)cc1Cl | 188783 | [C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][N][C][=N][N][=C][Ring1][Branch1][C][#N][C][=C][Ring1][P][Cl] | Cc1ccc4cc1Cl.n15cnnc1C#N.C3(=O)C5.N34 |
CCn1ncc(-c2c(OC)cccc2OC)c(CO)c1=O | 1143179 | [C][C][N][N][=C][C][Branch1][#C][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][O][C][=C][Branch1][Ring1][C][O][C][Ring2][Ring1][C][=O] | n15ncc7c6c1=O.c17c3cccc14.CC5.O3C.O4C.C6O |
Cc1cc(C(=O)NCC(=O)NC2CCCCCC2)nn1C | 541778 | [C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][=N][N][Ring2][Ring1][Ring1][C] | Cc1cc7nn1C.C16CCCCCC1.C5C4=O.C37=O.N35.N46 |
CS(=O)(=O)c1nc(C(=O)N2CCCC2)c2ccccn12 | 679095 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][C][=C][N][Ring1][S][Ring1][=Branch1] | CS(=O)(=O)c1nc4c2ccccn12.N13CCCC1.C34=O |
O=C1C(Sc2ncn[nH]2)CCN1c1ccccc1 | 921977 | [O][=C][C][Branch1][=Branch2][S][C][=N][C][=N][NH1][Ring1][Branch1][C][C][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1C5CCN13.c13ccccc1.c14ncn[nH]1.S45 |
CCOC(=O)c1nc(NCc2ccccc2)sc1C | 82731 | [C][C][O][C][=Branch1][C][=O][C][N][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][=N][C] | c17nc6sc1C.c18ccccc1.C37=O.CC4.O34.N56.C58 |
CN(C(=O)c1cnn(C)c1)C(c1cccc(F)c1)c1ccccn1 | 1690725 | [C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16cccc(F)c1.c14cnn(C)c1.c15ccccn1.CN23.C24=O.C356 |
CCNS(=O)(=O)C1CCN(C(=O)CCc2ccccc2)C1 | 1433118 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] | S5(=O)(=O)C1CCN3C1.c16ccccc1.C3(=O)CC6.CC4.N45 |
COC(=O)N1CCC(c2nnc(Cn3cncn3)n2C2CC2)CC1 | 1918769 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][N][Ring1][O][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Ring2] | N15CCC9CC1.c19nnc7n18.n16cncn1.C45=O.C18CC1.CO4.C67 |
CNC(=O)c1cc(S(=O)(=O)N2CCCC2)c(C)s1 | 1599513 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Branch1][C][C][S][Ring1][=C] | c15cc(S4(=O)=O)c(C)s1.N14CCCC1.C35=O.CN3 |
COc1cccc2c(C)c(C(=O)NCc3csc(=O)[nH]3)oc12 | 1333308 | [C][O][C][=C][C][=C][C][C][Branch1][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1][O][C][Ring2][Ring1][Ring2][=Ring1][S] | c15cccc2c(C)c7oc12.c18csc(=O)[nH]1.C47=O.CO5.N46.C68 |
CN(Cc1ccco1)C(=O)c1cccnc1N1CCOCC1 | 413695 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c15cccnc14.N14CCOCC1.c16ccco1.CN23.C25=O.C36 |
Cc1cc(CCNS(=O)(=O)c2cc(F)cc(F)c2)on1 | 1145957 | [C][C][C][=C][Branch2][Ring1][=Branch2][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][O][N][=Ring2][Ring1][Ring1] | S4(=O)(=O)c1cc(F)cc(F)c1.Cc1cc5on1.C5C3.N34 |
Cc1nn(C)cc1CCC(=O)NCC1CN2CCCCC2CO1 | 1738836 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2] | C15CN2CCCCC2CO1.Cc1nn(C)cc16.C6CC3=O.N34.C45 |
NC(=O)C1Cc2ccccc2N1C(=O)OCc1ccccc1 | 1458979 | [N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C16Cc2ccccc2N14.c17ccccc1.NC6=O.C34=O.O35.C57 |
CCc1nnc(NC(=O)CCCNc2ncccn2)s1 | 1828233 | [C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][S][Ring2][Ring1][C] | c17nnc5s1.C3(=O)CCC4.c16ncccn1.CC7.N35.N46 |
O=C1NCCCN1c1cccc(NCc2ccc(F)cc2)c1 | 1462452 | [O][=C][N][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][#C] | O=C1NCCCN16.c16cccc4c1.c15ccc(F)cc1.N34.C35 |
CN1C(=O)c2cc(Cl)ccc2NC12CCCC2 | 654963 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][Ring1][N][C][C][C][C][Ring1][Branch1] | CN1C(=O)c2cc(Cl)ccc2NC12CCCC2 |
COc1ccc2c(c1OC)C(=O)OC2Nc1ccccn1 | 1796436 | [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Ring1][=Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c13ccc2c(c14)C(=O)OC2N5.c15ccccn1.CO3.O4C |
O=C(Cn1nc(-c2cccs2)oc1=O)c1ccccc1 | 152843 | [O][=C][Branch2][Ring1][Ring1][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | n14nc5oc1=O.c13ccccc1.c15cccs1.O=C3C4 |
Fc1ccc(CN2CCN(CC(F)F)CC2)cc1Cl | 1919929 | [F][C][=C][C][=C][Branch2][Ring1][C][C][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2][C][=C][Ring1][P][Cl] | Fc1ccc5cc1Cl.N13CCN4CC1.C4C(F)F.C35 |
COc1ccc(C)cc1NC(=O)C1CCN(c2nccc(C)n2)CC1 | 1772022 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][C][Ring1][=N] | c14ccc(C)cc16.C17CCN5CC1.c15nccc(C)n1.C37=O.CO4.N36 |
COc1ccc(-c2n[nH]c(NC(=O)CC3C=CCC3)n2)cc1 | 962256 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][NH1][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c15ccc8cc1.c18n[nH]c6n1.C17C=CCC1.C4(=O)C7.CO5.N46 |
CCN(CC)C(=O)Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1 | 1587597 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][N][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][Ring1][P] | c19ccc7cc1.n18nnc9n1.N17CCOCC1.C4(=O)C8.N456.CC5.C6C |
Cc1c(C(=O)Nc2ccc(-n3cnnn3)cc2)oc2ccccc12 | 26610 | [C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][O][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] | Cc1c6oc2ccccc12.c15ccc7cc1.n17cnnn1.C46=O.N45 |
O=C(N1CC(O)C1)C1(c2ccc(F)cc2)CCCC1 | 1350930 | [O][=C][Branch1][#Branch2][N][C][C][Branch1][C][O][C][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][N] | c15ccc(F)cc1.C145CCCC1.N13CC(O)C1.O=C34 |
Cn1cc(Cl)cc1C(=O)Nc1ccc(OCC(F)(F)F)nc1 | 1847429 | [C][N][C][=C][Branch1][C][Cl][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N] | Cn1cc(Cl)cc16.c15ccc4nc1.C3C(F)(F)F.C26=O.N25.O34 |
O=C(C1CCCO1)N1CC(n2cc(-c3ccccc3)nn2)C1 | 1485742 | [O][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][N][C][C][Branch2][Ring1][C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][Ring1][#C] | n16cc7nn1.c17ccccc1.C15CCCO1.N14CC6C1.O=C45 |
CC(OC(=O)c1ccc(N(C)C)cc1)c1nc2ccccc2c(=O)[nH]1 | 178296 | [C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O] | c17nc2ccccc2c(=O)[nH]1.c16ccc5cc1.CC47.C36=O.N5(C)C.O34 |
Cc1cc(NC(=O)CNc2ccccc2Br)no1 | 214443 | [C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=N][O][Ring1][P] | c16ccccc1Br.Cc1cc5no1.C3(=O)C4.N35.N46 |
CC(C)(C)NC(=O)C1CC(=O)N(C2CCCC2)C1 | 1596049 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O] | C15CC(=O)N6C1.C16CCCC1.CC4(C)C.C35=O.N34 |
NC(=O)Cc1ccccc1OCC(=O)N1CCCCC1 | 1923677 | [N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c15ccccc14.N12CCCCC1.NC(=O)C5.C3C2=O.O34 |
COc1ccccc1-c1ccc(CO)c(=O)n1C(C)C | 1250057 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch2][C][Branch1][C][C][C] | c15ccc4c(=O)n13.c12ccccc15.C3(C)C.CO2.C4O |
CC(=O)Nc1ccc(C(=O)N2CCC(N3CCCC3=O)CC2)c(C)c1 | 978573 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][C][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | c16ccc7c(C)c1.N15CCC8CC1.N18CCCC1=O.CC4=O.C57=O.N46 |
CCCN(CC1CC1)C(=O)COc1ccc2ccc(=O)oc2c1 | 1226313 | [C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O] | c15ccc2ccc(=O)oc2c1.C3(=O)C4.CCC6.N367.C18CC1.C78.O45 |
O=C1CCN(C(=O)COc2ccc(Cl)c(Cl)c2)CCN1 | 823100 | [O][=C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][N][Ring2][Ring1][Ring1] | O=C1CCN3CCN1.c15ccc(Cl)c(Cl)c1.C3(=O)C4.O45 |
Cc1noc(C)c1C(=O)OCCCC(=O)c1ccc(F)cc1 | 148564 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1noc(C)c14.c15ccc(F)cc1.C3CCC5=O.C24=O.O23 |
CC(C)(C)OC(=O)NCCNC(=O)c1nccnc1N | 687772 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N] | c18nccnc1N.CC5(C)C.C23=O.C6C7.C48=O.O25.N36.N47 |
O=C(NCCc1ccc2c(c1)OCCO2)Nc1cn[nH]c1 | 580269 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][C][=N][NH1][C][=Ring1][Branch1] | c17ccc2c(c1)OCCO2.c16cn[nH]c1.O=C34.C5C7.N35.N46 |
Cc1noc(C)c1CN(C)Cc1ccc(S(=O)(=O)C(F)F)cc1 | 1188471 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][F][C][=C][Ring1][N] | c15ccc(S(=O)(=O)C(F)F)cc1.Cc1noc(C)c14.N23C.C24.C35 |
CCOC(=O)Nc1nnc(SCc2nnc(C(C)C)o2)s1 | 1691032 | [C][C][O][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][P][S][C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][Branch2][S][Ring1][#C] | c17nnc%10s1.c18nnc9o1.C34=O.C9(C)C.CC5.O35.N47.S6%10.C68 |
Cc1cnc(C(NC(=O)NC2(c3cccc(F)c3)CC2)C2CC2)s1 | 1878606 | [C][C][=C][N][=C][Branch2][Ring2][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][C][C][Ring1][Ring1][S][Ring2][Ring1][#Branch1] | c1%10cccc(F)c1.Cc1cnc8s1.C17%10CC1.C689.C45=O.C19CC1.N46.N57 |
CCCNc1nc2ccc(S(=O)(=O)C(C)C)cc2s1 | 1253069 | [C][C][C][N][C][=N][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N][S][Ring1][#C] | c14nc2ccc(S(=O)(=O)C(C)C)cc2s1.CCC3.N34 |
O=C1CN(CCSc2cc(Cl)ccc2Cl)CCN1 | 1040285 | [O][=C][C][N][Branch1][S][C][C][S][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][C][N][Ring1][P] | c15cc(Cl)ccc1Cl.O=C1CN3CCN1.C3C4.S45 |
COc1ccc(F)cc1NC(=O)c1scnc1C1CC1 | 1445079 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c13ccc(F)cc14.c15scnc16.C25=O.C16CC1.CO3.N24 |
COc1ccc(C(=O)Nc2nc3c(s2)CCCC3C(N)=O)cc1 | 186510 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Branch1] | c16nc2c(s1)CCCC2C(N)=O.c15ccc7cc1.C47=O.CO5.N46 |
Cc1cc(C)c(NC(=O)CN(C)S(N)(=O)=O)c(C)c1 | 1211115 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1cc(C)c4c(C)c1.N3(C)S(N)(=O)=O.C2(=O)C3.N24 |
CC(C)c1cc(C(=O)N2CC3C4CCC(C4)C3C2)no1 | 977396 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][#Branch2][=N][O][Ring1][P] | N15CC2C3CCC(C3)C2C1.c17cc6no1.CC7C.C56=O |
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