SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(Oc1cccc(F)c1)C(=O)Nc1ccc2c(c1)COC2 | 1407666 | [C][C][Branch1][=N][O][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][C][O][C][Ring1][=Branch1] | c16ccc2c(c1)COC2.c15cccc(F)c1.CC4C3=O.O45.N36 |
COc1ncccc1C(=O)NCCC12CC3CC(CC(C3)C1)C2 | 1270333 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C128CC3CC(CC(C3)C1)C2.c15ncccc17.C47=O.C6C8.CO5.N46 |
COc1ccc(C(N)C(=O)NC2CC2)cc1OC | 1155900 | [C][O][C][=C][C][=C][Branch1][#C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=C][O][C] | c14ccc7cc15.C7(N)C3=O.C16CC1.CO4.N36.O5C |
CCNS(=O)(=O)c1cccc(C(=O)NCC(F)(F)F)c1 | 566406 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C] | S5(=O)(=O)c1cccc6c1.C4C(F)(F)F.C26=O.CC3.N35.N24 |
CC(NS(=O)(=O)c1sccc1Br)c1ccncc1 | 568256 | [C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Br][C][=C][C][=N][C][=C][Ring1][=Branch1] | S3(=O)(=O)c1sccc1Br.c14ccncc1.CC24.N23 |
CNc1cccc(C(=O)Nc2ccc(Br)cc2)n1 | 1664907 | [C][N][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring1][S] | c14cccc6n1.c15ccc(Br)cc1.C36=O.CN4.N35 |
Cc1cc2c(=O)n(CC(=O)NCCC(C)C)ccc2s1 | 1634433 | [C][C][=C][C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][=C][C][=Ring1][S][S][Ring2][Ring1][Ring1] | Cc1cc2c(=O)n5ccc2s1.C4CC(C)C.C5C3=O.N34 |
CCOc1ccc2c(C(=O)Nc3nc(C)c(C)s3)cc(=O)oc2c1 | 561941 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][=C][C][=Branch1][C][=O][O][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c16ccc2c8cc(=O)oc2c1.c17nc(C)c(C)s1.C48=O.CC5.O56.N47 |
COc1ccc(OCC(=O)Nc2ccc(CC(=O)N(C)C)cc2)cc1 | 257941 | [C][O][C][=C][C][=C][Branch2][Ring1][N][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][#Branch1] | c16ccc7cc1.c18ccc9cc1.C5C3=O.C9C4=O.N4(C)C.CO6.O57.N38 |
COc1ccccc1Cc1nnc(SCC(C)(C)O)o1 | 1209500 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][=C][Branch1][O][S][C][C][Branch1][C][C][Branch1][C][C][O][O][Ring1][O] | c12ccccc15.c14nnc6o1.C3C(C)(C)O.CO2.C45.S36 |
CCc1ccc(C2CCCCCN2Cc2nnc(C3CC3)o2)o1 | 1906563 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][C][C][C][N][Ring1][#Branch1][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][O][Ring2][Ring1][Branch1] | C17CCCCCN14.c15ccc7o1.c16nnc8o1.C18CC1.CC5.C46 |
Cc1cccc(CNc2nnc(C)c(C)c2C#N)c1 | 406431 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=N][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][#N][=C][Ring2][Ring1][C] | c14nnc(C)c(C)c1C#N.Cc1cccc5c1.C35.N34 |
Cc1nc(CNC(=O)N(C)C(C)C2CC2)sc1C | 1236872 | [C][C][N][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][C][Ring1][Ring1][S][C][=Ring1][S][C] | Cc1nc7sc1C.C34=O.N46C.C68C.C18CC1.C57.N35 |
C#CCNC(=O)CCNC(=O)c1ccc(Br)cc1 | 299581 | [C][#C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c16ccc(Br)cc1.C2(=O)CC5.C#CC4.C36=O.N24.N35 |
Cc1ccncc1NC(=O)NCCc1c(C)cccc1C | 1322757 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] | c16c(C)cccc1C.Cc1ccncc15.C23=O.C4C6.N25.N34 |
C=CCCC(=O)NC1CC(=O)N(Cc2cccc3ccccc23)C1 | 219421 | [C][=C][C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][P] | c17cccc2ccccc12.C15CC(=O)N6C1.C=CCCC4=O.N45.C67 |
CCn1c(SCC(=O)N(C)C(C)C)nnc1-c1ccccc1C | 1665686 | [C][C][N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=N][N][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | n15c6nnc17.c17ccccc1C.C4C2=O.N23C.C3(C)C.CC5.S46 |
CCC(=O)NCCNC(=O)c1ccn2ccsc12 | 1171187 | [C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][=C][N][C][=C][S][C][=Ring1][Branch2][Ring1][Branch1] | c17ccn2ccsc12.CCC3=O.C5C6.C47=O.N35.N46 |
Cc1ncc(CNC(=O)N(Cc2ccco2)CC2CCCO2)s1 | 1580910 | [C][C][=N][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][C][O][Ring1][Branch1][S][Ring2][Ring1][=Branch1] | Cc1ncc9s1.c1%10ccco1.C18CCCO1.C34=O.N467.C59.N35.C6%10.C78 |
Cc1cccc(C)c1OCC(C)NC(=O)c1cnns1 | 1658516 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=N][S][Ring1][Branch1] | Cc1cccc(C)c14.c16cnns1.C3C5C.C26=O.O34.N25 |
O=C(Nc1cccc2c1CCC2)N1CC(c2cccnc2)C1 | 1473706 | [O][=C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#Branch2] | c15cccc2c1CCC2.c16cccnc1.N14CC6C1.O=C34.N35 |
CN1CCN(C(=O)CC(C#N)c2c[nH]c3ccccc23)CC1 | 1129865 | [C][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][#N][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] | c15c[nH]c2ccccc12.CN1CCN4CC1.C4(=O)CC5C#N |
COCCOCC(=O)NC1CCN(c2ccccc2)C1=O | 923049 | [C][O][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | C17CCN8C1=O.c18ccccc1.C6C3=O.C4C5.CO4.O56.N37 |
Nc1ccc(Cl)cc1NC(=O)CCCn1cccn1 | 353323 | [N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=C][C][=N][Ring1][Branch1] | Nc1ccc(Cl)cc13.C2(=O)CCC4.n14cccn1.N23 |
Cc1ccccc1OCc1n[nH]c(-c2ccncc2)n1 | 166245 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][O] | Cc1ccccc14.c15n[nH]c6n1.c16ccncc1.O34.C35 |
CCCC1CN(C(=O)Cn2nc3ccccn3c2=O)CCO1 | 1732337 | [C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][C][O][Ring2][Ring1][Ring1] | n15nc2ccccn2c1=O.C16CN4CCO1.C4(=O)C5.CCC6 |
CC(C)C(=O)N1CCC(c2nccnc2Oc2ccccc2F)CC1 | 1026628 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][=N][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][Ring2] | N13CCC6CC1.c16nccnc14.c15ccccc1F.CC(C)C3=O.O45 |
O=C(Cc1ccc[nH]1)NCCCc1nc2ccccc2[nH]1 | 1336656 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16nc2ccccc2[nH]1.c15ccc[nH]1.O=C3C5.C4CC6.N34 |
CNC(=O)NCC(=O)NCc1ccccc1OC1CCC1 | 1376935 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring2] | c19ccccc16.C7C4=O.C15CCC1.C23=O.CN2.N37.N48.C89.O56 |
CCN(C(=O)C(C)c1ccsc1)C(C)c1ccc(C#N)cc1 | 1179029 | [C][C][N][Branch1][S][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c16ccc(C#N)cc1.C2(=O)C5C.c15ccsc1.N234.C46C.CC3 |
CCNC(=O)c1ccc(NC(=O)c2nc3nc(C)cc(C)n3n2)cc1 | 1647154 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][N][=Ring1][O][C][=C][Ring2][Ring1][Ring2] | c18nc2nc(C)cc(C)n2n1.c19ccc7cc1.C49=O.C58=O.CC6.N46.N57 |
O=C(c1cccs1)N1CCC2COC(CN3CCOCC3)C2C1 | 1926944 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][C][O][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][C][Ring1][S] | N14CCC2COC7C2C1.N15CCOCC1.c16cccs1.O=C46.C57 |
CC(C)(C)C(NC(=O)Cc1csc(-c2cnccn2)n1)C(N)=O | 1728845 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][C][Branch1][C][N][=O] | CC(C)(C)C4C(N)=O.c15csc6n1.c16cnccn1.C3(=O)C5.N34 |
CC(C)Oc1ccc(OC(=O)c2ncn(-c3ccccc3)n2)cc1 | 1413983 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16ccc7cc1.c18ncn9n1.c19ccccc1.CC5C.C48=O.O56.O47 |
Cc1cccc2c1N(CC(C)C)C(=O)C21OCCCO1 | 1817102 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch2][O][C][C][C][O][Ring1][=Branch1] | Cc1cccc2c1N(CC(C)C)C(=O)C21OCCCO1 |
Cc1noc(C)c1C(=O)Nc1nnc(C2CCCO2)s1 | 1228057 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2] | Cc1noc(C)c15.c14nnc6s1.C16CCCO1.C35=O.N34 |
Cc1cc(C)cc(N(C)C(=O)c2ccc(=O)n(C)n2)c1 | 680513 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][=C][Ring2][Ring1][Ring1] | Cc1cc4cc(C)c1.c15ccc(=O)n(C)n1.N34C.C35=O |
COc1cccc(Sc2ncc(N)cc2C#N)c1 | 1815895 | [C][O][C][=C][C][=C][C][Branch1][#C][S][C][=N][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][#N][=C][Ring1][S] | c14ncc(N)cc1C#N.c13cccc5c1.CO3.S45 |
CCn1cc(Cn2ccnc2-c2cc(-c3ccccc3)no2)cn1 | 978179 | [C][C][N][C][=C][Branch2][Ring1][#Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=N][Ring2][Ring1][=Branch1] | n14cc6cn1.n15ccnc17.c17cc8no1.c18ccccc1.CC4.C56 |
COc1ccc(OC)c(NCc2ccc3c(c2)OCCO3)c1 | 427272 | [C][O][C][=C][C][=C][Branch1][Ring1][O][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][Ring2] | c18ccc2c(c1)OCCO2.c14ccc5c7c1.CO4.O5C.N67.C68 |
O=C(Cc1csc(-c2cccs2)n1)Nc1ccccn1 | 349600 | [O][=C][Branch2][Ring1][C][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15csc6n1.c14ccccn1.c16cccs1.O=C3C5.N34 |
O=C(OCC(=O)N1CCOCC1)c1ccc2c(c1)OCCO2 | 70931 | [O][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.N14CCOCC1.C5C4=O.O=C36.O35 |
CC(C)CCN(C)C(=O)c1ccccc1SCC(N)=O | 609484 | [C][C][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][Branch1][C][N][=O] | c15ccccc16.CC(C)CC3.C4C(N)=O.N23C.C25=O.S46 |
O=C(NCC1CCCO1)c1cccc(Cn2cccn2)c1 | 340187 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][N] | c15cccc8c1.C17CCCO1.n16cccn1.O=C35.N34.C47.C68 |
N#Cc1cnc(N2CCN(C(=O)C3CCCCC3)CC2)c(Cl)c1 | 1850473 | [N][#C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch1] | N#Cc1cnc5c(Cl)c1.N15CCN4CC1.C16CCCCC1.C46=O |
CCOCC(O)CN1CCN(C(=O)c2csc(C)n2)CC1 | 952890 | [C][C][O][C][C][Branch1][C][O][C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][Ring1][=C] | N16CCN3CC1.c17csc(C)n1.C5C(O)C6.C37=O.CC4.O45 |
CC1CCCC(C)N1C(=O)NC1CCCC1C(N)=O | 1743566 | [C][C][C][C][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=O] | CC1CCCC(C)N12.C14CCCC15.C23=O.C5(N)=O.N34 |
Cc1nscc1C(=O)OCCCn1cccn1 | 1549768 | [C][C][=N][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C][N][C][=C][C][=N][Ring1][Branch1] | Cc1nscc14.n15cccn1.C3CC5.C24=O.O23 |
O=C(Cc1csc(-c2ccsc2)n1)Nc1ccc2c(c1)OCO2 | 165192 | [O][=C][Branch2][Ring1][C][C][C][=C][S][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c14ccc2c(c1)OCO2.c15csc6n1.c16ccsc1.O=C3C5.N34 |
C=CCCCN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1 | 1884443 | [C][=C][C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][N] | S5(=O)(=O)c1c[nH]c6c1.C=CCCC4.N13CCCC1.N45C.C36=O |
CC(=O)N1CCN(C(=O)c2cc(C)nc3onc(C)c23)CC1 | 645040 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][O][N][=C][Branch1][C][C][C][Ring1][O][=Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | c16cc(C)nc2onc(C)c12.N14CCN5CC1.CC4=O.C56=O |
COc1cccc(NC(=O)C(C)Oc2cccc(C(C)=O)c2)c1 | 1625588 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1] | c15cccc7c1.c16cccc8c1.C3(=O)C4C.C8(C)=O.CO5.N37.O46 |
COc1cccc(CCCNC(=O)c2cc3c([nH]c2=O)CCCC3)c1 | 922415 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1] | c17cc2c([nH]c1=O)CCCC2.c15cccc8c1.C8CC6.C47=O.CO5.N46 |
O=C(COc1ccccc1)Nc1nc2cc3c(cc2s1)OCCO3 | 1770332 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][C][C][O][Ring1][=Branch2] | c17nc2cc3c(cc2s1)OCCO3.c16ccccc1.O=C4C5.O56.N47 |
COc1ccc(-c2noc(-c3cccc(N)c3)n2)cc1OC | 82563 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C][O][C] | c14ccc6cc15.c17cccc(N)c1.c16noc7n1.CO4.O5C |
COC(=O)c1ccc(C(=O)N2C(C)COCC2C)cc1 | 1116130 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][C][Ring1][#Branch1][C][C][=C][Ring1][S] | N14C(C)COCC1C.c15ccc6cc1.C35=O.C46=O.CO3 |
COCCNc1ccc(-c2nc(-c3ccc(C)cc3)no2)cn1 | 860885 | [C][O][C][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][=N][Ring2][Ring1][C] | c16ccc7cn1.c18ccc(C)cc1.c17nc8no1.C4C5.CO4.N56 |
COCCNS(=O)(=O)c1cc(F)ccc1F | 138181 | [C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | S4(=O)(=O)c1cc(F)ccc1F.C2C3.CO2.N34 |
O=C(NCCn1cccc1)c1cc(N2CCCC2=O)ccc1Cl | 1358632 | [O][=C][Branch1][O][N][C][C][N][C][=C][C][=C][Ring1][Branch1][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][Cl] | c15cc7ccc1Cl.N17CCCC1=O.n16cccc1.O=C35.C4C6.N34 |
Cn1ccc(NC(=O)c2ccc(Cl)cc2F)n1 | 239043 | [C][N][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][=N][Ring1][S] | c15ccc(Cl)cc1F.Cn1ccc4n1.C35=O.N34 |
COc1ccc(OC)c(CN2c3ccccc3C(=O)C23CC3)c1 | 714266 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1] | N16c2ccccc2C(=O)C12CC2.c14ccc5c7c1.CO4.O5C.C67 |
CC(Sc1ccc2c(c1)OCCO2)C(=O)N1CCc2ccccc21 | 79628 | [C][C][Branch2][Ring1][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c15ccc2c(c1)OCCO2.N13CCc2ccccc21.CC4C3=O.S45 |
CCNC(=O)CN(CC)S(=O)(=O)c1cc(F)ccc1C | 428954 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C] | S6(=O)(=O)c1cc(F)ccc1C.C2(=O)C4.N456.CC3.N23.C5C |
Cc1cccc(-c2noc(CNc3nc(C)cc(C)n3)n2)c1 | 883107 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=N][O][C][Branch1][P][C][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][=N][Ring1][#C][=C][Ring2][Ring1][Branch1] | c15nc(C)cc(C)n1.Cc1cccc7c1.c17noc6n1.C46.N45 |
O=C(C1COc2ccc(F)cc2C1)N1CCC2(C1)OCCO2 | 1391397 | [O][=C][Branch2][Ring1][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][O][C][C][O][Ring1][=Branch1] | C14COc2ccc(F)cc2C1.N13CCC2(C1)OCCO2.O=C34 |
Cc1noc(C)c1CCC(=O)Nc1cccc(CO)c1 | 1816176 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2] | Cc1noc(C)c14.c13cccc5c1.C4CC2=O.N23.C5O |
O=C(Nc1ccc2oc(=O)[nH]c2c1)c1c[nH]nc1-c1ccccc1F | 1294859 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][O][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccc2oc(=O)[nH]c2c1.c16ccccc1F.c15c[nH]nc16.O=C35.N34 |
CCc1nc(CNc2ccccc2OCC(F)(F)F)no1 | 1288427 | [C][C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F][=N][O][Ring2][Ring1][Ring1] | c16ccccc14.c17nc8no1.C3C(F)(F)F.CC7.C58.N56.O34 |
O=C(CCCc1nc(-c2cccs2)no1)NCc1cscn1 | 719111 | [O][=C][Branch2][Ring1][Ring2][C][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][N][C][C][=C][S][C][=N][Ring1][Branch1] | O=C3CCC5.c15nc7no1.c17cccs1.c16cscn1.N34.C46 |
CCCNC(=O)c1cn2c3c(ccc(Cl)c3c1=O)OC(C)C2 | 339380 | [C][C][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][O][=O][O][C][Branch1][C][C][C][Ring1][=C] | c16cn2c3c(ccc(Cl)c3c1=O)OC(C)C2.CCC5.C46=O.N45 |
CCOC(=O)c1cnn2c(=O)n(-c3ccc(Cl)cc3)nnc12 | 180830 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=N][C][=Ring1][P][Ring1][=C] | c16cnn2c(=O)n7nnc12.c17ccc(Cl)cc1.C46=O.CC5.O45 |
CC1(C)CN(C(=O)CCCn2cncn2)CCO1 | 1158237 | [C][C][Branch1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][N][C][=N][C][=N][Ring1][Branch1][C][C][O][Ring1][P] | CC1(C)CN3CCO1.C3(=O)CCC4.n14cncn1 |
CCOc1ccc(C(C)=O)cc1Cn1ccsc1=NC(C)=O | 1630504 | [C][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][N][C][=C][S][C][Ring1][Branch1][=N][C][Branch1][C][C][=O] | n15ccsc1=NC(C)=O.c13ccc4cc16.C4(C)=O.CC2.O23.C56 |
CC(C)C(=O)Nc1nnc(S(=O)(=O)NCc2cccnc2)s1 | 1034974 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][S] | c16nnc(S5(=O)=O)s1.c17cccnc1.CC(C)C3=O.N36.N45.C47 |
Cn1c(NCC(O)CN2CCCC2=O)nc2c1c(=O)[nH]c(=O)n2C | 986990 | [C][N][C][Branch1][S][N][C][C][Branch1][C][O][C][N][C][C][C][C][Ring1][Branch1][=O][=N][C][=C][Ring1][S][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | Cn1c4nc2c1c(=O)[nH]c(=O)n2C.N15CCCC1=O.C3C(O)C5.N34 |
Cn1nc(C2CN(c3ccc(F)cc3)C2)c2nccnc21 | 1026806 | [C][N][N][=C][Branch2][Ring1][Ring2][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][C][=N][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | Cn1nc5c2nccnc21.c14ccc(F)cc1.C15CN4C1 |
CCCCC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1 | 295723 | [C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C] | c15ccc7cc1.CCCCC3=O.c16cccnc1.C47=O.N35.N46 |
Nc1ccc(F)c(NC(=O)c2cc3c(s2)CCC3)c1 | 302497 | [N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C] | Nc1ccc(F)c5c1.c16cc2c(s1)CCC2.C46=O.N45 |
Cc1ccc(NC(=O)CN(C)Cc2cncs2)nc1 | 1436224 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][=C][N][=C][S][Ring1][Branch1][N][=C][Ring2][Ring1][C] | Cc1ccc6nc1.c17cncs1.C3(=O)C4.N45C.N36.C57 |
CCCc1cc(C(=O)Nc2cccc(NC(C)=O)c2)cs1 | 1612585 | [C][C][C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][=C][S][Ring2][Ring1][C] | c15cccc6c1.c18cc7cs1.CCC8.C37=O.C4(C)=O.N35.N46 |
Cc1ccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c(C)c1 | 635253 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7c(C)c1.N14CCN5CC1.C16CCCO1.C47=O.C56=O |
Cc1c(CNC(C)C(C)n2cccn2)c(=O)n(-c2ccccc2)n1C | 932973 | [C][C][=C][Branch2][Ring1][C][C][N][C][Branch1][C][C][C][Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch1][C] | Cc1c6c(=O)n7n1C.c17ccccc1.C4(C)C5C.n15cccn1.C36.N34 |
O=C(Cn1ccnn1)NC1(c2ccc(F)cc2F)CCCC1 | 1360232 | [O][=C][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][N][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][C][C][Ring1][=N] | c16ccc(F)cc1F.C146CCCC1.n15ccnn1.O=C3C5.N34 |
Cc1cc(C)nc(NC2CCCN(C(=O)c3ccccc3)C2)n1 | 1481339 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch2][N][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)nc5n1.C16CCCN4C1.c17ccccc1.C47=O.N56 |
COc1ccc(-c2n[nH]c3oc(=O)c(CCO)c(C)c23)cc1 | 283864 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][NH1][C][O][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][O][=C][Branch1][C][C][C][Ring1][=C][=Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16n[nH]c2oc(=O)c5c(C)c12.c14ccc6cc1.C5CO.CO4 |
CN(C(=O)c1ccc(Br)cc1)C1Cc2ccccc2C1 | 663781 | [C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2] | C14Cc2ccccc2C1.c15ccc(Br)cc1.CN34.C35=O |
CC(C)c1cnc(NC(=O)c2scnc2C2CC2)s1 | 1355232 | [C][C][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][S][Ring1][S] | c16cnc4s1.c15scnc17.CC6C.C35=O.C17CC1.N34 |
COc1cc(Cl)ccc1S(=O)(=O)Nc1ccccc1O | 390280 | [C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | c12cc(Cl)ccc1S3(=O)=O.c14ccccc1O.CO2.N34 |
COC(=O)CN(Cc1ncccc1C(F)(F)F)C1CCCC1 | 1447436 | [C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][C][Ring1][Branch1] | c16ncccc17.C15CCCC1.C2(=O)C3.C7(F)(F)F.N345.CO2.C46 |
O=C(Nc1cccc2cn[nH]c12)c1cccc(NC(=O)c2ccco2)c1 | 725456 | [O][=C][Branch1][#C][N][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C] | c15cccc2cn[nH]c12.c18cccc6c1.c17ccco1.O=C38.C47=O.N35.N46 |
CCCNC(=O)CSc1nnc(-c2cccnc2)n1C | 58183 | [C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][O][C] | c16nnc7n1C.c17cccnc1.C3(=O)C5.CCC4.N34.S56 |
Cc1cc(=O)n(CCNC(=O)c2ccccc2Cl)cn1 | 1283253 | [C][C][=C][C][=Branch1][C][=O][N][Branch1][P][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=N][Ring2][Ring1][Ring1] | Cc1cc(=O)n6cn1.c15ccccc1Cl.C6C4.C35=O.N34 |
Cc1cnc(NC(=O)c2coc(NC(=O)c3ccccc3)n2)s1 | 965078 | [C][C][=C][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C][S][Ring2][Ring1][=Branch1] | Cc1cnc6s1.c18coc7n1.c19ccccc1.C48=O.C59=O.N46.N57 |
Cc1nc2sccn2c(=O)c1NC(=O)NC1CCCCC1 | 215574 | [C][C][N][=C][S][C][=C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | Cc1nc2sccn2c(=O)c15.C16CCCCC1.C34=O.N35.N46 |
O=C(NCc1ccccc1)C1CCN(C(=O)C2CCOCC2)CC1 | 527341 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C] | C16CCN4CC1.c18ccccc1.C17CCOCC1.O=C36.C47=O.N35.C58 |
COc1ccc(-c2noc(C(CC(C)C)N3CCCCC3=O)n2)cn1 | 1905076 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=N][O][C][Branch2][Ring1][Ring1][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O][=N][Ring1][P][C][=N][Ring2][Ring1][#Branch1] | c14ccc7cn1.N15CCCCC1=O.c17noc6n1.C56CC(C)C.CO4 |
CCCC(C)C(=O)NCc1ccnc(OC2CCC2)c1 | 1912622 | [C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | CCCC(C)C3=O.c17ccnc4c1.C15CCC1.N36.C67.O45 |
O=C(Cc1ccccn1)N1CCOC2C(OCC3CCCC3)CCC21 | 1489652 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][O][C][C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][N][Ring1][S] | N14CCOC2C6CCC21.c17ccccn1.C18CCCC1.O=C4C7.O56.C58 |
CCn1nnnc1SCC(=O)Nc1nc(C)c(C(=O)OC)s1 | 1788699 | [C][C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][S][Ring1][#Branch2] | c15nc(C)c6s1.n17nnnc18.C4C3=O.C26=O.CC7.S48.N35.O2C |
COc1ccc(NC(=O)c2ccc(C#N)cc2)cn1 | 73257 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=N][Ring1][P] | c16ccc(C#N)cc1.c14ccc5cn1.C36=O.CO4.N35 |
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