SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(C(=O)N2CCCC2c2ccncc2)cc1 | 442417 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c14ccc5cc1.N13CCCC16.c16ccncc1.C35=O.CO4 |
O=C(NCCCN1CCOCC1)c1ccc(-c2cn[nH]c2)nc1 | 1626971 | [O][=C][Branch1][=N][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][N][=C][Ring1][O] | c16ccc7nc1.N15CCOCC1.c17cn[nH]c1.C4CC5.O=C36.N34 |
CC(C)(C)CCOC(=O)CCn1nnc2ccccc2c1=O | 1065268 | [C][C][Branch1][C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n15nnc2ccccc2c1=O.CC(C)(C)CC4.C3(=O)CC5.O34 |
COc1cc2nn(-c3ccccc3)nc2c2nonc12 | 1766198 | [C][O][C][=C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=N][O][N][=C][Ring2][Ring1][C][Ring1][Branch1] | c14cc2nn5nc2c2nonc12.c15ccccc1.CO4 |
O=C(Nc1ccc(Cl)cc1)c1nn(-c2ccccc2)ccc1=O | 140918 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=O] | c15nn6ccc1=O.c14ccc(Cl)cc1.c16ccccc1.O=C35.N34 |
Cn1cc(CCOC(=O)CCn2nnc3ccccc3c2=O)cn1 | 957847 | [C][N][C][=C][Branch2][Ring1][=Branch2][C][C][O][C][=Branch1][C][=O][C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=N][Ring2][Ring1][#Branch1] | n16nnc2ccccc2c1=O.Cn1cc7cn1.C4(=O)CC6.C7C5.O45 |
CCc1c(C)nc(SCC(=O)Nc2ccc(F)cc2F)[nH]c1=O | 108255 | [C][C][C][=C][Branch1][C][C][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][NH1][C][Ring2][Ring1][Ring2][=O] | c16c(C)nc7[nH]c1=O.c15ccc(F)cc1F.C4C3=O.CC6.S47.N35 |
CC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 | 39102 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | S4(=O)(=O)c1ccc2c(c1)OCCO2.c16cccc5c1.CC6=O.N45 |
O=C(Cc1ccc(N2CCCC2=O)cc1)N1CCc2ccccc2C1 | 265875 | [O][=C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N13CCc2ccccc2C1.c14ccc5cc1.N15CCCC1=O.O=C3C4 |
Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCNC(=O)C1 | 591878 | [C][C][=N][N][Branch1][Branch1][C][C][C][#N][C][Branch1][C][C][=C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1] | Cc1nn3c(C)c14.N12CCNC(=O)C1.C4CC2=O.C3CC#N |
Cc1cc(C(=O)NCC(C)COCc2ccccc2)on1 | 1541660 | [C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring2][Ring1][Ring2] | Cc1cc7on1.c18ccccc1.C6C(C)C4.C37=O.N36.O45.C58 |
COc1ccc(NC(=O)c2ncc(C)c3c(N)cccc23)cc1 | 1531218 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][N][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c17ncc(C)c2c(N)cccc12.c15ccc6cc1.C47=O.CO5.N46 |
O=C1CCCN1c1cccc(OCC(=O)N2CCOCC2C2CC2)c1 | 1912794 | [O][=C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring1] | c16cccc5c1.N13CCOCC17.O=C1CCCN16.C4C3=O.C17CC1.O45 |
CC(C)(C)NC(=O)CNC(=O)Nc1ccc(C#N)c(Cl)c1 | 1102671 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2] | c17ccc(C#N)c(Cl)c1.CC5(C)C.C2(=O)C6.C34=O.N25.N36.N47 |
C=CCNC(=O)c1c(-c2ccc3c(c2)OCO3)cnnc1N | 1711125 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=N][N][=C][Ring1][#C][N] | c17ccc2c(c1)OCO2.c16c7cnnc1N.C=CC5.C46=O.N45 |
CC(c1ccccn1)N(C)C(=O)Nc1ccc(Cl)cc1 | 923930 | [C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.c16ccccn1.CC46.N24C.C23=O.N35 |
O=C(c1cn(-c2ccccc2Cl)nn1)N1CCN(CCO)CC1 | 1089701 | [O][=C][Branch2][Ring1][Ring1][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=N][Ring1][N][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | c16ccccc1Cl.N13CCN4CC1.c15cn6nn1.O=C35.C4CO |
COc1cccc(CNC(=O)Nc2cccc(-n3nnnc3C)c2)c1 | 610929 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][#Branch1] | c16cccc9c1.c18cccc%10c1.n1%10nnnc1C.C45=O.CO6.C79.N47.N58 |
COc1ccc2c(c1)CCCC2CC(=O)Nc1sccc1C#N | 1760044 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][#N] | c14ccc2c(c1)CCCC2CC3=O.c15sccc1C#N.CO4.N35 |
O=C(Nc1ccc(Oc2ccc(F)cc2)cn1)c1cnccn1 | 1863422 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring1][=C][C][=C][N][=C][C][=N][Ring1][=Branch1] | c16ccc4cn1.c15ccc(F)cc1.c17cnccn1.O=C37.N36.O45 |
CCOC(=O)CC1CCN(C(=O)Nc2ccncc2)CC1 | 1574797 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | C18CCN4CC1.c17ccncc1.C3(=O)C8.C45=O.CC6.O36.N57 |
Cc1nn(C)c(C)c1CC(=O)OCc1ccc(F)cc1 | 1876400 | [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][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1nn(C)c(C)c14.c15ccc(F)cc1.C4C2=O.O23.C35 |
C#CCCC(CC)OC(=O)C1CCCN(C(N)=O)C1 | 1275808 | [C][#C][C][C][C][Branch1][Ring1][C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2] | C#CCCC4CC.C15CCCN3C1.C25=O.C3(N)=O.O24 |
CCC(C)C(=O)N1CCC(NC(=O)c2cccs2)CC1 | 680598 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C] | N13CCC5CC1.CCC(C)C3=O.c16cccs1.C46=O.N45 |
Cc1nc2cc(F)ccc2cc1C(=O)N(C)C1CC1 | 674057 | [C][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][Ring1] | Cc1nc2cc(F)ccc2cc15.C35=O.N34C.C14CC1 |
Cc1noc(C)c1CN1CCN(C(=O)c2n[nH]c3ccccc23)CC1 | 1097281 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][P] | c16n[nH]c2ccccc12.Cc1noc(C)c17.N15CCN4CC1.C46=O.C57 |
COC(=O)C(NC(=O)c1cc(C)no1)C(C)(C)C | 1210038 | [C][O][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | C2(=O)C4C(C)(C)C.c15cc(C)no1.C35=O.CO2.N34 |
O=C(CC(c1ccccc1)c1ccc2c(c1)OCO2)N1CCOCC1 | 237942 | [O][=C][Branch2][Ring1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c15ccc2c(c1)OCO2.O=C3CC45.c14ccccc1.N13CCOCC1 |
CCN(CC)C(=O)CN(C)C(=O)Cc1ccccc1O | 1003192 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | c17ccccc1O.C2(=O)C6.C3(=O)C7.N245.N36C.CC4.C5C |
O=C(NCC1CCCC1)N(Cc1cccnc1)CC1CCCO1 | 775128 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][C][O][Ring1][Branch1] | c19cccnc1.C18CCCC1.C17CCCO1.O=C23.N356.N24.C48.C59.C67 |
CC(C)(C)CCNS(=O)(=O)c1cccc(C#N)c1 | 410625 | [C][C][Branch1][C][C][Branch1][C][C][C][C][N][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.CC(C)(C)CC2.N23 |
CC(C)c1nc(CN(C)C(=O)c2ccc(-n3ccnc3)cc2)cs1 | 1712675 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][=C][S][Ring2][Ring1][Branch1] | c16ccc9cc1.c17nc8cs1.n19ccnc1.CC7C.N45C.C46=O.C58 |
CC(C)C1OCCC1CNC(=O)NC(C)(CO)C1CCCCC1 | 1314221 | [C][C][Branch1][C][C][C][O][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][C][C][C][Ring1][=Branch1] | C16OCCC17.C18CCCCC1.C58(C)CO.CC6C.C23=O.C47.N24.N35 |
O=C(Nc1ccn(CCc2ccccn2)n1)c1ccco1 | 726894 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=Ring1][=N][C][=C][C][=C][O][Ring1][Branch1] | c14ccn6n1.c17ccccn1.c15ccco1.O=C35.C6C7.N34 |
N#Cc1ccc(N2CCC(Sc3ccccc3O)C2=O)cc1 | 1354954 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Ring2] | N#Cc1ccc4cc1.N14CCC5C1=O.c16ccccc1O.S56 |
COC(=O)C1CC(=O)N(c2ccc(Br)c(C)c2)C1 | 614292 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][=C] | c15ccc(Br)c(C)c1.C14CC(=O)N5C1.C34=O.CO3 |
COC(=O)c1cccc(NC(=O)C2CCN(C(=O)C3CC3)CC2)c1 | 249296 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][=C][Ring2][Ring1][Ring2] | c1%10cccc7c1.C18CCN6CC1.C4%10=O.C58=O.C69=O.C19CC1.CO4.N57 |
Cc1ccccc1CN(C)C(=O)CSc1nc(N)cc(N)n1 | 100857 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][N][=C][C][Branch1][C][N][=N][Ring1][Branch2] | c16nc(N)cc(N)n1.Cc1ccccc15.C2(=O)C4.N23C.C35.S46 |
CCc1ccccc1NC(=O)CN(C)C(=O)c1cn2cccnc2n1 | 643025 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c17cn2cccnc2n1.c18ccccc16.C3(=O)C5.N45C.C47=O.CC8.N36 |
Cc1ccc(C2CC(=O)Oc3c2c(=O)[nH]c2ccccc32)cc1 | 102478 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(C2CC(=O)Oc3c2c(=O)[nH]c2ccccc32)cc1 |
Cc1csc(NC(=O)c2n[nH]c3ccccc23)n1 | 1600965 | [C][C][=C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][P] | c16n[nH]c2ccccc12.Cc1csc5n1.C46=O.N45 |
CC(C)CN(C(=O)Cn1c(-c2cccnc2)noc1=O)C1CC1 | 1124383 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][C][Ring1][O][=O][C][C][C][Ring1][Ring1] | n16c7noc1=O.c17cccnc1.CC(C)C4.C3(=O)C6.N345.C15CC1 |
O=C(NCc1ccc2c(c1)OCCO2)NCc1ccco1 | 439478 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][C][=C][C][=C][O][Ring1][Branch1] | c18ccc2c(c1)OCCO2.c17ccco1.O=C34.N35.C58.N46.C67 |
NC(=O)CN(C(=O)Cc1ccc2c(c1)OCO2)C1CCCC1 | 984206 | [N][C][=Branch1][C][=O][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] | c16ccc2c(c1)OCO2.C15CCCC1.NC(=O)C4.C3(=O)C6.N345 |
Cc1noc(C)c1CCC(=O)Nc1cccnc1-n1cccn1 | 363678 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1] | Cc1noc(C)c14.c13cccnc15.C4CC2=O.n15cccn1.N23 |
O=C(Nc1cccc(Cl)c1Cl)c1cnccn1 | 15562 | [O][=C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=C][N][=C][C][=N][Ring1][=Branch1] | c13cccc(Cl)c1Cl.c14cnccn1.O=C24.N23 |
CNC(CCOc1ccc(F)c(F)c1)C(=O)OC | 847535 | [C][N][C][Branch2][Ring1][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C] | c14ccc(F)c(F)c1.C5(CC3)C2=O.CN5.O34.O2C |
NC(=O)c1cccnc1N1CCC(N2CCOCC2)C(O)C1 | 1867982 | [N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][=N] | N13CCC4C(O)C1.c15cccnc13.N14CCOCC1.NC5=O |
CC(C(=O)N(C)CC(=O)NCC1(O)CCCCCC1)n1cccn1 | 1079655 | [C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch2][N][C][=C][C][=N][Ring1][Branch1] | C17(O)CCCCCC1.CC6C2=O.n16cccn1.C4C3=O.N24C.N35.C57 |
CC(C)(C)C(C#N)NC(=O)c1cc2cc(F)ccc2oc1=O | 1282715 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O] | c15cc2cc(F)ccc2oc1=O.CC(C)(C)C4C#N.C35=O.N34 |
CCc1ncc(C(=O)N2CCCN(c3nccs3)CC2)s1 | 985758 | [C][C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][N][S][Ring2][Ring1][Ring1] | N14CCCN5CC1.c17ncc6s1.c15nccs1.C46=O.CC7 |
Cc1noc(C(C)C)c1C(=O)N1CCCC(NS(C)(=O)=O)C1 | 404439 | [C][C][=N][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][O] | Cc1noc6c15.N12CCCC4C1.S3(C)(=O)=O.C6(C)C.C25=O.N34 |
CCCc1cc(C(=O)N2CCCC2C(F)(F)F)[nH]n1 | 1741331 | [C][C][C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][NH1][N][=Ring1][S] | c16cc4[nH]n1.N13CCCC15.C5(F)(F)F.CCC6.C34=O |
CCn1cc(C(=O)NCc2cccc(COC3CCOCC3)c2)cn1 | 1072023 | [C][C][N][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][O][C][O][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][C][=N][Ring2][Ring1][#Branch1] | c1%10cccc%11c1.n19cc8cn1.C16CCOCC1.C48=O.CC9.N47.C7%10.C5%11.O56 |
CCC(C)NC(=O)c1c(-c2ccccc2)cnnc1N | 1885252 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Ring1][N][N] | c15c6cnnc1N.c16ccccc1.CCC4C.C35=O.N34 |
CCOC(=O)Cn1c(-c2ccccc2)nc2c(N)cccc21 | 473970 | [C][C][O][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][Ring1][S] | n15c6nc2c(N)cccc21.c16ccccc1.C3(=O)C5.CC4.O34 |
O=S(=O)(NCC#CCOc1ccc2c(c1)OCO2)c1ccccc1 | 1399612 | [O][=S][=Branch1][C][=O][Branch2][Ring1][=Branch1][N][C][C][#C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S6(=O)c1ccccc1.c14ccc2c(c1)OCO2.C5C#CC3.N56.O34 |
CCOC(=O)c1ccc(NC(=O)C(C)NC(=O)C(C)(C)C)cc1 | 1701388 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C] | c18ccc7cc1.C4(=O)C(C)(C)C.C3(=O)C6C.C28=O.CC5.O25.N37.N46 |
CNc1cc(C2CCN(C(=O)C3CC3)CC2)nc(-c2ccncc2)n1 | 308805 | [C][N][C][=C][C][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | c15cc7nc8n1.C17CCN4CC1.c18ccncc1.C46=O.C16CC1.CN5 |
CC(NC(=O)Cc1c[nH]c2ccccc12)c1cccnc1 | 435262 | [C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16c[nH]c2ccccc12.c15cccnc1.C3(=O)C6.CC45.N34 |
CC(Sc1nc(-c2ccccc2)n[nH]1)C(=O)N1CCCC1 | 126130 | [C][C][Branch2][Ring1][Ring1][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c15nc6n[nH]1.c16ccccc1.CC4C3=O.N13CCCC1.S45 |
COc1ccccc1NC(=O)CCNC1=NC=NC2=NC=NC21 | 851790 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][C][=N][C][=N][C][Ring1][Branch1][Ring1][=Branch2] | N5C1=NC=NC2=NC=NC21.c14ccccc16.C3(=O)CC5.CO4.N36 |
O=C1CN(C(=O)COc2ccccc2F)c2ccccc2N1 | 145616 | [O][=C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch1] | O=C1CN3c2ccccc2N1.c15ccccc1F.C3(=O)C4.O45 |
CS(=O)(=O)Nc1ccccc1-c1nc2ccccc2[nH]1 | 181528 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c15nc2ccccc2[nH]1.c14ccccc15.CS3(=O)=O.N34 |
N#Cc1ccccc1NC(=O)Cc1coc(-c2ccccc2)n1 | 790071 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | N#Cc1ccccc14.c15coc6n1.c16ccccc1.C3(=O)C5.N34 |
Cc1cnccc1CCNC(=O)Nc1cccc(-n2ccnn2)c1 | 1464449 | [C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][=C][Ring1][O] | Cc1cnccc17.c16cccc8c1.n18ccnn1.C7C5.C34=O.N35.N46 |
CCc1nnc(CN(CC)C(=O)c2cnn3c2CCCC3)o1 | 1004847 | [C][C][C][=N][N][=C][Branch2][Ring1][Branch2][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][O][Ring2][Ring1][Ring2] | c17cnn2c1CCCC2.c18nnc9o1.N456.C47=O.CC8.C59.C6C |
COc1ccccc1OCCNC(=O)NCC1CC1C | 636615 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C] | c15ccccc16.C19CC1C.C4C7.C23=O.CO5.O46.N27.N38.C89 |
O=C(CCS(=O)(=O)c1ccc(Cl)cc1)NCc1cccs1 | 402600 | [O][=C][Branch2][Ring1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][S][Ring1][Branch1] | O=C2CCS(=O)(=O)c1ccc(Cl)cc1.c14cccs1.N23.C34 |
CN(C(=O)NC1CCCc2c1cnn2C)C(C1CC1)C1CC1 | 725513 | [C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] | N4C1CCCc2c1cnn2C.CN35.C34=O.C567.C16CC1.C17CC1 |
Cc1cc(CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)no1 | 1078106 | [C][C][=C][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch2][C][=N][O][Ring2][Ring1][=Branch1] | c16c(C)[nH]c(=O)c(C#N)c1C.Cc1cc5no1.C3(=O)CC6.C45.N34 |
Cc1noc(NC(=O)C2CCN(C(=O)COc3ccccc3)CC2)n1 | 582556 | [C][C][=N][O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=N][Ring2][Ring1][Branch2] | C19CCN5CC1.Cc1noc8n1.c17ccccc1.C5(=O)C6.C49=O.N48.O67 |
Cc1ncc(-c2ccc(NC(=O)CN3CCCCCC3=O)cc2)o1 | 408315 | [C][C][=N][C][=C][Branch2][Ring1][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][C][O][Ring2][Ring1][#Branch1] | N16CCCCCC1=O.c17ccc5cc1.Cc1ncc7o1.C4(=O)C6.N45 |
Cc1cc(C)c2c(OCC(=O)Nc3ccccc3C#N)nn(C)c2n1 | 1124612 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][Branch2] | Cc1cc(C)c2c6nn(C)c2n1.c17ccccc1C#N.C5C4=O.O56.N47 |
COCCCN(C)C(=O)Nc1cc(Cl)ccc1Cl | 683802 | [C][O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c16cc(Cl)ccc1Cl.C4CC5.N25C.C23=O.CO4.N36 |
CCNS(=O)(=O)c1cccnc1Nc1ccc(Cl)c(C)c1 | 869417 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2] | S3(=O)(=O)c1cccnc14.c15ccc(Cl)c(C)c1.CC2.N23.N45 |
Cn1cc(NC(=O)Nc2nnc(C3CC3)s2)ccc1=O | 661879 | [C][N][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C][=C][C][Ring2][Ring1][C][=O] | Cn1cc7ccc1=O.c16nnc8s1.C45=O.C18CC1.N47.N56 |
CN(C)C(=O)c1cc(NCCC2CCCC2)ccn1 | 492900 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][Branch1][=C][C][=N][Ring1][=C] | c16cc5ccn1.C17CCCC1.CN3C.C36=O.C4C7.N45 |
O=C(c1cnco1)N1CCN(c2ncnc3[nH]cnc23)CC(O)C1 | 1565528 | [O][=C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][N][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Branch1][C][O][C][Ring1][P] | N14CCN5CC(O)C1.c15ncnc2[nH]cnc12.c16cnco1.O=C46 |
COC(=O)CNC(=O)CCOc1cccc(C)c1C | 460471 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C] | c15cccc(C)c1C.C3(=O)CC4.C2(=O)C6.CO2.N36.O45 |
COc1ccc(-c2cc(=O)[nH]c(-c3ccccc3C)n2)cc1N | 798550 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2][N] | c14ccc5cc1N.c15cc(=O)[nH]c6n1.c16ccccc1C.CO4 |
CC(C)CCN(C)C(=O)CN(C)S(=O)(=O)c1ccccc1 | 1053813 | [C][C][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S5(=O)(=O)c1ccccc1.CC(C)CC3.C2(=O)C4.N23C.N45C |
O=C(Cn1cn[nH]c1=O)Nc1nc(-c2cc3ccccc3o2)cs1 | 1546062 | [O][=C][Branch1][#Branch2][C][N][C][=N][NH1][C][Ring1][Branch1][=O][N][C][=N][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][S][Ring1][=C] | c17cc2ccccc2o1.n16cn[nH]c1=O.c15nc7cs1.O=C4C6.N45 |
COCCNC(=O)CN1CC(C(C)C)Oc2cccc(N)c21 | 1068338 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][C][C][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][Ring1][=C] | N16CC7Oc2cccc(N)c21.C3(=O)C6.C4C5.C7(C)C.CO4.N35 |
COc1ccc(CCC(=O)Nc2cccc(O)c2)c(OC)c1 | 557889 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c14ccc7c5c1.c16cccc(O)c1.C7CC3=O.CO4.N36.O5C |
Cc1nnsc1CN1CCC=C(CNC(=O)c2cccs2)C1 | 879359 | [C][C][N][=N][S][C][=Ring1][Branch1][C][N][C][C][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][#C] | N14CCC=C(C5)C1.Cc1nnsc17.c16cccs1.C36=O.C47.N35 |
Cc1cc(C)cc(N2CCN(Cc3cccc4nonc34)CC2=O)c1 | 1007986 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][#C][C][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][Ring1][S][=O][=C][Ring2][Ring1][Branch2] | c16cccc2nonc12.Cc1cc7cc(C)c1.N17CCN5CC1=O.C56 |
CCOC(=O)c1cnc(C(C)C)nc1-c1ccccc1C | 177655 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c14cnc5nc16.c16ccccc1C.C24=O.C5(C)C.CC3.O23 |
CN(CCC#N)C(=O)Nc1ccccc1-c1cc(F)c(F)c(F)c1 | 1285424 | [C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2] | c16cc(F)c(F)c(F)c1.c15ccccc16.C4CC#N.CN24.C23=O.N35 |
CCc1c(C)sc(NC(=O)C2CC(=O)N(CC)C2)c1C#N | 925328 | [C][C][C][=C][Branch1][C][C][S][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][Ring1][Branch2][=C][Ring1][P][C][#N] | c17c(C)sc4c1C#N.C15CC(=O)N6C1.C35=O.CC7.N34.C6C |
Cc1scc2nc(C(=O)NCc3cccs3)nc(N(C)C)c12 | 874967 | [C][C][S][C][=C][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=Ring2][Ring1][Branch1][Ring2][Ring1][C] | Cc1scc2nc7nc6c12.c18cccs1.C47=O.N6(C)C.N45.C58 |
CC(C)CCNC(=O)c1ccc(-n2cncn2)nc1 | 1202900 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O] | c15ccc6nc1.CC(C)CC4.n16cncn1.C35=O.N34 |
COc1cccc(C(N)=O)c1OCC(=O)N1CCOCC1 | 444806 | [C][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c14cccc6c15.N12CCOCC1.C3C2=O.C6(N)=O.CO4.O35 |
COc1ccc(CO)cc1-c1cc(F)cc(F)c1 | 703640 | [C][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c12ccc3cc14.c14cc(F)cc(F)c1.CO2.C3O |
Cc1ccc(S(=O)(=O)N(Cc2cccnc2)C2CC2)cc1 | 796029 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc(S4(=O)=O)cc1.c16cccnc1.N345.C15CC1.C36 |
O=C(CS(=O)(=O)c1ccccc1)Nc1cc(Cl)ccc1F | 1657164 | [O][=C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F] | O=C2CS(=O)(=O)c1ccccc1.c13cc(Cl)ccc1F.N23 |
Cc1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12 | 1650827 | [C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][Ring1][=C] | Cc1cc(=O)[nH]c2ccc(S4(=O)=O)cc12.N14CCCC1 |
O=C(NCc1ccc(Cn2cncn2)cc1)NCc1ccccc1F | 751647 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c18ccc9cc1.c1%10ccccc1F.n17cncn1.O=C34.N35.C58.C79.N46.C6%10 |
CCOC(=O)N1CCN(C(=O)Nc2ccn(C)n2)CC1 | 1003054 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][Ring1][#C] | N14CCN5CC1.c18ccn(C)n1.C34=O.C56=O.CC7.O37.N68 |
O=C(NCCn1cnc2ccccc21)c1cnccn1 | 700388 | [O][=C][Branch1][P][N][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1] | n16cnc2ccccc21.c15cnccn1.O=C35.C4C6.N34 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.