SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(Cn1cnnn1)Nc1ccc(OC(F)F)cc1OC(F)F | 703412 | [O][=C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][O][C][Branch1][C][F][F] | c15ccc3cc14.n16cnnn1.O=C2C6.O3C(F)F.O4C(F)F.N25 |
CCN1CCN(C(=O)CCC(=O)c2cc(F)ccc2F)CC1 | 714407 | [C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][Ring2] | c15cc(F)ccc1F.N14CCN3CC1.C3(=O)CCC5=O.CC4 |
O=C(CCC(=O)c1ccccc1)Nc1ccc(-n2cccn2)nc1 | 436173 | [O][=C][Branch1][#C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=C][Ring1][O] | O=C3CCC5=O.c14ccc6nc1.c15ccccc1.n16cccn1.N34 |
COc1ccc(Cl)c(S(=O)(=O)Nc2ccnn2C(C)C)c1 | 1017574 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring1] | c13ccc(Cl)c(S4(=O)=O)c1.c15ccnn16.C6(C)C.CO3.N45 |
Cc1nn(C)c(C)c1CC(=O)OCCc1cccnc1 | 1049986 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1nn(C)c(C)c14.c15cccnc1.C4C2=O.C3C5.O23 |
Cc1ccc(CNC(=O)NCCn2cccc2)c(N(C)C)c1 | 1277515 | [C][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][Ring1][Branch1][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc9c7c1.n18cccc1.C34=O.C6C8.N7(C)C.C59.N35.N46 |
CC(=O)c1c(F)cccc1N(C)Cc1ccc(C)o1 | 1812668 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1] | c14c3cccc1F.c15ccc(C)o1.CC4=O.N23C.C25 |
CC(=O)c1ccc(OCc2noc(C(C)C)n2)cc1F | 1859499 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][C][=N][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][C][=C][Ring1][S][F] | c15ccc4cc1F.c16noc7n1.CC5=O.C7(C)C.O34.C36 |
CCc1nn(C)c(CC)c1CNc1ccc(F)cc1 | 1351126 | [C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14nn(C)c5c16.c13ccc(F)cc1.CC4.C5C.C26.N23 |
Cc1nc(N2CCC(C(O)c3ccccc3)CC2)c2cnn(C)c2n1 | 744206 | [C][C][=N][C][Branch2][Ring1][#Branch1][N][C][C][C][Branch1][=N][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=C][C][=N][N][Branch1][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2] | Cc1nc4c2cnn(C)c2n1.N14CCC5CC1.c16ccccc1.C56O |
O=C(CO)N1C2CCC1CN(Cc1cccs1)C2 | 1517686 | [O][=C][Branch1][Ring1][C][O][N][C][C][C][C][Ring1][Branch1][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=N] | N13C2CCC1CN4C2.c15cccs1.O=C3CO.C45 |
COC(=O)Nc1cccc(C(=O)N(C(C)C)C2CCC2)c1 | 1185324 | [C][O][C][=Branch1][C][=O][N][C][=C][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][Ring1][S] | c17cccc9c1.C18CCC1.C34=O.C59=O.N568.C6(C)C.CO3.N47 |
CCOc1cc(S(=O)(=O)NC(C)CC)ccc1Cl | 139617 | [C][C][O][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][Ring1][=C][Cl] | c13cc(S5(=O)=O)ccc1Cl.C4(C)CC.CC2.O23.N45 |
Cc1ccc(CN2CC(C(=O)NCCCC(C)C)CC2=O)cc1 | 1626942 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7cc1.N16CC5CC1=O.C4CCC(C)C.C35=O.C67.N34 |
Cn1cc(CC2C(O)CCN2C(=O)c2cccc(C#N)c2)cn1 | 1494761 | [C][N][C][=C][Branch2][Ring1][N][C][C][C][Branch1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=N][Ring2][Ring1][=Branch1] | c14cccc(C#N)c1.C15C(O)CCN13.Cn1cc6cn1.C34=O.C56 |
CC(NCC(=O)NCC1CCCO1)c1ccccc1 | 1858687 | [C][C][Branch1][S][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.C16CCCO1.C4C2=O.CC37.N34.N25.C56 |
Cn1cc(S(=O)(=O)NC2CCc3c(F)cccc32)cn1 | 681521 | [C][N][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring1] | N4C1CCc2c(F)cccc21.Cn1cc(S4(=O)=O)cn1 |
COCc1c(C(=O)N=c2[nH]c3ccccc3[nH]2)oc2ccccc12 | 1674800 | [C][O][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] | C5(=O)N=c1[nH]c2ccccc2[nH]1.c16c5oc2ccccc12.CO4.C46 |
CC1=C(c2ccccc2)Nc2ccccc2NC1=O | 823681 | [C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][P][=O] | CC1=C(c2ccccc2)Nc2ccccc2NC1=O |
COCC1CN(c2ncc(F)cn2)Cc2cnn(C)c21 | 1511896 | [C][O][C][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][Ring1][P] | C3C1CN4Cc2cnn(C)c21.c14ncc(F)cn1.CO3 |
CCOC(=O)c1cnc2c(-c3ccccc3)c(C(C)C)nn2c1N | 1798118 | [C][C][O][C][=Branch1][C][=O][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][Ring1][=C][C][=Ring2][Ring1][C][N] | c16cnc2c8c7nn2c1N.c18ccccc1.C46=O.C7(C)C.CC5.O45 |
CCOCCCNC(=O)C(N)c1cccc(C)c1F | 1265426 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][F] | c16cccc(C)c1F.C2(=O)C6N.C4CC5.CC3.O34.N25 |
CCCN(CC(=O)OCC)C(=O)c1ccc(Br)cc1F | 500443 | [C][C][C][N][Branch1][=Branch2][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] | c17ccc(Br)cc1F.C6C2=O.CCC5.N356.C37=O.O24.C4C |
COC(C)(C)c1noc(CC(C)NC(=O)c2ccccc2)n1 | 1279915 | [C][O][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Ring1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][P] | c17noc8n1.c16ccccc1.C47(C)C.C8C5C.C36=O.CO4.N35 |
CC(=O)Nc1nc(C)c(Cc2cccc(C(F)(F)F)c2)s1 | 479419 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][S][Ring1][P] | c14nc(C)c5s1.c16cccc7c1.C7(F)(F)F.CC3=O.N34.C56 |
Cc1noc(C)c1C(C)NC(=O)Nc1cccc(Cl)c1 | 1875741 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | Cc1noc(C)c16.c15cccc(Cl)c1.C46C.C23=O.N24.N35 |
Cc1cc(SCC(=O)Cc2ccc(F)cc2)n(C)n1 | 730782 | [C][C][C][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][C][N][=Ring2][Ring1][C] | Cc1cc5n(C)n1.c14ccc(F)cc1.C3C(=O)C4.S35 |
CCOC(=O)c1ccc(NC(=O)c2n[nH]c3ccccc23)cc1 | 232195 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c18n[nH]c2ccccc12.c19ccc7cc1.C49=O.C58=O.CC6.O46.N57 |
O=C1CCN(C(=O)CCc2cccc(Cl)c2Cl)CCN1 | 986798 | [O][=C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][N][Ring2][Ring1][Ring1] | O=C1CCN3CCN1.c14cccc(Cl)c1Cl.C3(=O)CC4 |
Cc1cc(NC(=O)COC(=O)c2ccc3ccccc3c2)no1 | 74262 | [C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][O][Ring2][Ring1][=Branch1] | c18ccc2ccccc2c1.Cc1cc7no1.C5(=O)C6.C48=O.N57.O46 |
CC(NC(N)=O)C(=O)N(Cc1ccco1)Cc1cccs1 | 568726 | [C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1] | CC4C3=O.c17ccco1.c18cccs1.C2(N)=O.N356.N24.C57.C68 |
CCOC(=O)C(Nc1ccc2[nH]ncc2c1)C(F)(F)F | 1100568 | [C][C][O][C][=Branch1][C][=O][C][Branch1][#C][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F] | c16ccc2[nH]ncc2c1.C3(=O)C5C(F)(F)F.CC4.O34.N56 |
O=C(OCc1cc(-c2ccco2)on1)c1cnccn1 | 166594 | [O][=C][Branch2][Ring1][Ring1][O][C][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1] | c16cc7on1.c15cnccn1.c17ccco1.O=C35.O34.C46 |
O=C(CNC(=O)c1ccsc1)Nc1ccccc1N1CCCC1=O | 1843025 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=O] | c15ccccc17.N17CCCC1=O.c16ccsc1.O=C2C4.C36=O.N34.N25 |
CC(C)C(c1ccccc1Cl)N(C)C(=O)CCn1cncn1 | 954089 | [C][C][Branch1][C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1] | c15ccccc1Cl.CC(C)C35.C2(=O)CC4.n14cncn1.N23C |
O=C(NCC1CCOC1)Nc1ccc(F)c(F)c1F | 581957 | [O][=C][Branch1][#Branch2][N][C][C][C][C][O][C][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] | c15ccc(F)c(F)c1F.C16CCOC1.O=C23.N24.C46.N35 |
Cc1cc(C)cc(NC(=O)Cn2cnc(-c3ccccc3)cc2=O)c1 | 259262 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][N][=O][=C][Ring2][Ring1][Branch2] | Cc1cc5cc(C)c1.n16cnc7cc1=O.c17ccccc1.C4(=O)C6.N45 |
O=C(NCC#Cc1ccc(F)cc1)c1ccccn1 | 1521692 | [O][=C][Branch1][S][N][C][C][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | C3C#Cc1ccc(F)cc1.c14ccccn1.O=C24.N23 |
CCN(CC)C(=O)CCC(=O)Nc1ccccc1C#N | 1293861 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c16ccccc1C#N.C2(=O)CCC3=O.N245.CC4.C5C.N36 |
CCCC(C)CNc1ccc(F)c(NC(C)=O)c1 | 493627 | [C][C][C][C][Branch1][C][C][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][O] | c14ccc(F)c5c1.CCCC(C)C3.C2(C)=O.N34.N25 |
CCOc1cc2c(cc1CNC(=O)Cc1ccc[nH]1)OC(C)C2 | 1335669 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][O][C][Branch1][C][C][C][Ring2][Ring1][C] | c15cc2c(cc18)OC(C)C2.c17ccc[nH]1.C3(=O)C7.CC4.O45.C68.N36 |
Cc1nnsc1C(=O)N1CCC(Oc2ncccn2)CC1 | 1396454 | [C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N] | N13CCC5CC1.Cc1nnsc16.c14ncccn1.C36=O.O45 |
CCCNC(=O)C(C)NC(=O)C1CCCN(C(=O)N(C)C)C1 | 1647740 | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][O] | C18CCCN4C1.C2(=O)C7C.CCC6.C38=O.C45=O.N5(C)C.N26.N37 |
CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NCc1ccco1)C2 | 874555 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][S] | c16cc2c(s1)CCC7C2.c18ccco1.CN3C.C36=O.C47=O.N45.C58 |
O=C(NCCCC1CCCC1)c1cnn(-c2ccccc2)c1 | 415325 | [O][=C][Branch1][N][N][C][C][C][C][C][C][C][C][Ring1][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | c15cnn7c1.c17ccccc1.C16CCCC1.C4CC6.O=C35.N34 |
Cc1ccsc1CNC(=O)NCc1nnc2n1CCCCC2 | 612842 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1] | c18nnc2n1CCCCC2.Cc1ccsc17.C34=O.C57.N35.N46.C68 |
CCC(CCO)NC(=O)Nc1cc(OC)cc(OC)c1 | 1568018 | [C][C][C][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c17cc4cc5c1.CCC6CCO.C23=O.N26.N37.O4C.O5C |
Cc1ccc(-c2noc(C(C)Oc3ccccc3)n2)nn1 | 1239105 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][O][C][Branch1][=C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C][N][=N][Ring2][Ring1][Ring2] | Cc1ccc7nn1.c17noc6n1.c15ccccc1.C46C.O45 |
O=C(c1ccccc1)C(Cc1ccccc1)N1CCOCC1 | 1796431 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | O=C3C2C4.c13ccccc1.c14ccccc1.N12CCOCC1 |
Cc1occc1C(=O)NCC(=O)NCc1ccnc(OC2CCC2)c1 | 1368595 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | c1%10ccnc5c1.Cc1occc19.C7C4=O.C16CCC1.C39=O.N37.N48.C8%10.O56 |
CC(=O)N1CCC2OCCC(C(=O)Nc3cccnc3C)C2C1 | 1926475 | [C][C][=Branch1][C][=O][N][C][C][C][O][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][S][C][Ring2][Ring1][Ring2] | N14CCC2OCCC7C2C1.c16cccnc1C.CC4=O.C57=O.N56 |
CC1CCCC(N(C)C(=O)Nc2ccc3c(c2)oc(=O)n3C)C1 | 1158600 | [C][C][C][C][C][C][Branch2][Ring1][=N][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch1] | c16ccc2c(c1)oc(=O)n2C.CC1CCCC7C1.N47C.C45=O.N56 |
O=C(NCCC(=O)N1CCCC1)NCC1(c2ccccc2)CCCC1 | 1651827 | [O][=C][Branch1][#C][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O] | C189CCCC1.c19ccccc1.C6CC5=O.N15CCCC1.O=C34.N36.N47.C78 |
CCC1CCC(NC(=O)NCC(C)(C)C(N)=O)CC1 | 1233547 | [C][C][C][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O][C][C][Ring1][P] | C16CCC5CC1.C4C(C)(C)C(N)=O.C23=O.CC6.N25.N34 |
COc1cc(C)ccc1NC(=O)c1cc(Cl)ccn1 | 504409 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1] | c13cc(C)ccc14.c15cc(Cl)ccn1.C25=O.CO3.N24 |
CCOc1ncccc1C(=O)N(C)Cc1ccc(SC)cc1 | 1568823 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2] | c14ncccc16.c17ccc8cc1.C26=O.N25C.CC3.O34.C57.S8C |
CCOc1c(Cl)cccc1NC(=O)CCn1cncn1 | 1841227 | [C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1] | c14c5cccc1Cl.C2(=O)CC6.n16cncn1.CC3.O34.N25 |
Cc1ccc(C)c2c(=O)cc(CN3CC(O)C(OC(C)C)C3)[nH]c12 | 1403077 | [C][C][=C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][C][N][C][C][Branch1][C][O][C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Ring1][#Branch2][NH1][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][C] | Cc1ccc(C)c2c(=O)cc7[nH]c12.N16CC5C(O)C1.C4(C)C.C67.O45 |
Cc1nc2ccc(C(=O)N(C)CCC3CCCCO3)cc2nc1C | 333435 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C][N][=C][Ring2][Ring1][=Branch1][C] | Cc1nc2ccc6cc2nc1C.C17CCCCO1.C46=O.N45C.C5C7 |
CNC(=O)c1ccc(NC(=O)NC(C)C(C)CO)cc1Cl | 1164363 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][C][O][C][=C][Ring1][S][Cl] | c17ccc6cc1Cl.C5(C)C(C)CO.C27=O.C34=O.CN2.N36.N45 |
CCCNC(=O)C(C)NC(=O)NC1CCCCC1 | 653207 | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | C17CCCCC1.C2(=O)C6C.CCC5.C34=O.N25.N36.N47 |
O=C(Cn1nc(-c2ccccc2)ccc1=O)NC1CCCCCC1 | 1762281 | [O][=C][Branch2][Ring1][Branch1][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1] | n15nc6ccc1=O.C14CCCCCC1.c16ccccc1.O=C3C5.N34 |
Cn1c(N)nnc1SCC(=O)N1CCCc2ccccc21 | 568170 | [C][N][C][Branch1][C][N][=N][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N13CCCc2ccccc21.Cn1c5nnc1N.C4C3=O.S45 |
Cc1nc(CNC(=O)c2ccc(Cl)cc2O)c(C)s1 | 1914630 | [C][C][=N][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][=C][Branch1][C][C][S][Ring2][Ring1][C] | c15ccc(Cl)cc1O.Cc1nc6c(C)s1.C35=O.C46.N34 |
CC1CN(C)c2ccccc2N(C(=O)c2cc[nH]c(=O)c2)C1 | 1736464 | [C][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][Ring2][Ring1][Branch1] | CC1CN3c2ccccc2N(C)C1.c14cc[nH]c(=O)c1.C34=O |
CCn1c(SCC(=O)c2ccccc2)nnc1-c1ccncc1 | 30676 | [C][C][N][C][Branch1][#C][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][#C][C][=C][C][=N][C][=C][Ring1][=Branch1] | n15c6nnc17.c14ccccc1.c17ccncc1.C3C4=O.CC5.S36 |
O=C(CCc1nc2ccccc2n1-c1ccccc1)Nc1ccncc1 | 790604 | [O][=C][Branch2][Ring1][Branch2][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15nc2ccccc2n16.c16ccccc1.c14ccncc1.O=C3CC5.N34 |
Cc1nccc(C(=O)N(Cc2ccccc2)CC(O)c2ccco2)n1 | 1272721 | [C][C][=N][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][=N][Ring2][Ring1][Branch2] | Cc1nccc6n1.c18ccccc1.c17ccco1.C5C7O.C36=O.N345.C48 |
Cc1nc2cc(NC(=O)c3nn(-c4ccccc4)nc3C)ccc2o1 | 173387 | [C][C][=N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][Ring2][Ring1][Branch1][O][Ring2][Ring1][Branch2] | Cc1nc2cc6ccc2o1.c17nn8nc1C.c18ccccc1.C57=O.N56 |
CC(C)Oc1cc(CNC(=O)N2CCc3cc(F)ccc3C2)ccn1 | 1429604 | [C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=C][C][=N][Ring2][Ring1][Branch1] | N15CCc2cc(F)ccc2C1.c17cc9ccn1.CC6C.C45=O.O67.C89.N48 |
CC(=O)NC(CC(=O)N(C)Cc1cc(C)on1)c1ccccc1 | 379378 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C47CC3=O.c16cc(C)on1.c17ccccc1.CC2=O.N35C.N24.C56 |
CCn1nc(C)c(NCc2ccc3c(c2)OCCO3)c1C | 1432854 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][C][C] | c17ccc2c(c1)OCCO2.n16nc(C)c5c1C.CC6.N45.C47 |
CCC(NC(=O)c1c(Cl)cnn1C)c1ccc(C(C)C)cc1 | 23013 | [C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=N][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2] | c14c(Cl)cnn1C.c15ccc6cc1.CCC35.C24=O.C6(C)C.N23 |
O=C(c1cn(-c2cccc(Br)c2)nn1)N1CCCC1 | 530837 | [O][=C][Branch2][Ring1][Branch1][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][=N][Ring1][N][N][C][C][C][C][Ring1][Branch1] | c15cccc(Br)c1.c14cn5nn1.N13CCCC1.O=C34 |
CS(=O)(=O)NC1CCC(NC(=O)CC2CCCCCC2)CC1 | 1332084 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][P] | C15CCC6CC1.C17CCCCCC1.CS4(=O)=O.C3(=O)C7.N45.N36 |
NS(=O)(=O)c1ccc(NC(=O)c2cc3n(n2)CCCO3)cc1 | 1392401 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | NS(=O)(=O)c1ccc5cc1.c16cc2n(n1)CCCO2.C46=O.N45 |
CC(NCC(=O)N1c2ccccc2NC(=O)C1(C)C)c1ccccc1 | 1612398 | [C][C][Branch2][Ring1][N][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][O][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13c2ccccc2NC(=O)C1(C)C.c16ccccc1.C5C3=O.CC46.N45 |
CCCCOc1ccccc1NC(=O)NCc1nncn1C | 1670450 | [C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C] | c15ccccc17.c18nncn1C.CCCC4.C23=O.O45.N27.N36.C68 |
Cc1cc(C(=O)N2CCC3(CCCCC3)CC2)no1 | 1456341 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][O][=N][O][Ring2][Ring1][C] | N14CCC2(CCCCC2)CC1.Cc1cc5no1.C45=O |
OC1=Nc2ccccc2-c2nc(C=Cc3cccs3)nn2C1 | 1613142 | [O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][S][Ring1][Branch1][=N][N][Ring1][N][C][Ring2][Ring1][Branch1] | OC1=Nc2ccccc2-c2nc(C=4)nn2C1.C=4c1cccs1 |
CCCNC(=O)c1cnc2c(c1)nc(-c1ccccc1Cl)n2C | 1159912 | [C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][=N][C] | c15cnc2c(c1)nc6n2C.c16ccccc1Cl.CCC4.C35=O.N34 |
CCNC(=O)c1ccc(NCc2ccnn2C)cc1 | 1815279 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][Ring1][=C] | c17ccc6cc1.c18ccnn1C.C37=O.CC4.N34.N56.C58 |
CCOc1ccc(OCC)c(NC(=O)N2CCOCC2C2CC2)c1 | 1360243 | [C][C][O][C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1] | c17ccc8c9c1.N14CCOCC1%10.C34=O.C1%10CC1.CC5.O57.O68.C6C.N39 |
O=C(Cn1nc2n(c1=O)CCCCC2)OC1CCCC1 | 1066857 | [O][=C][Branch2][Ring1][Ring1][C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][C][C][C][Ring1][=Branch2][O][C][C][C][C][C][Ring1][Branch1] | n15nc2n(c1=O)CCCCC2.C14CCCC1.O=C3C5.O34 |
COc1cc(NC(=O)c2csc(Cc3ccc(C)cc3)n2)ncn1 | 1744561 | [C][O][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring1][=N][=N][C][=N][Ring2][Ring1][=Branch1] | c15cc6ncn1.c19ccc(C)cc1.c17csc8n1.C47=O.CO5.N46.C89 |
CC(C)C1Oc2ccc(N)cc2N(Cc2ccccc2F)C1=O | 328160 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][Ring1][=O] | C13Oc2ccc(N)cc2N(C4)C1=O.c14ccccc1F.CC3C |
COc1ccc2c(c1)c(=O)c(C(=O)Nc1ccccc1)cn2C | 547711 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][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] | c14ccc2c(c1)c(=O)c6cn2C.c15ccccc1.C36=O.CO4.N35 |
COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc(F)cc1 | 117877 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14cc7ccc15.c16ccc(F)cc1.C3C2=O.C7(C)=O.CO4.O35.N26 |
Cc1ccc(N2CCN(C(=O)C3CCCO3)CC2)cc1N | 1898538 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1][N] | Cc1ccc5cc1N.N15CCN4CC1.C16CCCO1.C46=O |
CN(C)S(=O)(=O)NCC(O)c1ccc2c(c1)OCO2 | 709900 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c14ccc2c(c1)OCO2.CN(C)S(=O)(=O)N3.C3C4O |
Cc1cc(NC(=O)c2cccc(NC(N)=O)c2)n(C)n1 | 664532 | [C][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][=C][Ring1][#Branch2][N][Branch1][C][C][N][=Ring2][Ring1][Ring1] | Cc1cc5n(C)n1.c17cccc6c1.C37=O.C4(N)=O.N35.N46 |
O=C(c1cccc(OCC(F)F)n1)N1CCOc2ncccc21 | 1355968 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O][N][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N13CCOc2ncccc21.c16cccc5n1.C4C(F)F.O=C36.O45 |
C=CCNC(=O)Cc1csc(NC(=O)c2ccc[nH]c2=O)n1 | 1611616 | [C][=C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][=N][Ring1][#C] | c17ccc[nH]c1=O.c18csc6n1.C3(=O)C8.C=CC5.C47=O.N35.N46 |
COC(=O)c1ccc(C(=O)Nc2nnc(C3CC3)s2)cc1 | 343394 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C][=C][Ring1][P] | c17ccc8cc1.c16nnc9s1.C47=O.C58=O.C19CC1.CO4.N56 |
Cc1ccc(-n2nnnc2NC2CCc3nc(C)nn3C2)cc1 | 947804 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][N][C][C][C][C][=N][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | C15CCc2nc(C)nn2C1.Cc1ccc6cc1.n16nnnc14.N45 |
Cc1ccc(CCNC(=O)Cn2nc(C)c(C)c2C)cc1C | 1617982 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc6cc1C.n15nc(C)c(C)c1C.C3(=O)C5.C6C4.N34 |
O=C(NC1c2ccccc2CC1O)c1n[nH]c2ccccc12 | 1559236 | [O][=C][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | N3C1c2ccccc2CC1O.c14n[nH]c2ccccc12.O=C34 |
Cc1cccc(CSc2nnnn2CC(F)(F)F)c1 | 970055 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C] | Cc1cccc5c1.c16nnnn14.C4C(F)(F)F.C35.S36 |
CC(C)n1nccc1C(=O)N1CCOCC1C1CC1 | 1912898 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | N12CCOCC15.n14nccc13.CC4C.C23=O.C15CC1 |
CC(C)(C)OCC(=O)Nc1cc(N)ccc1Cl | 488458 | [C][C][Branch1][C][C][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Cl] | c15cc(N)ccc1Cl.CC3(C)C.C4C2=O.O34.N25 |
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