SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCOC(=O)CCC1CCCN(C(=O)c2scnc2C2CC2)C1 | 1361133 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][S] | C17CCCN4C1.c16scnc18.C3(=O)CC7.C46=O.C18CC1.CC5.O35 |
CC(C)CC(C)OCCC(=O)Nc1ccncc1 | 1293417 | [C][C][Branch1][C][C][C][C][Branch1][C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | CC(C)CC3C.c15ccncc1.C4CC2=O.O34.N25 |
COc1ccc(-c2nnc(-c3cc[nH]n3)o2)cc1OC | 597056 | [C][O][C][=C][C][=C][Branch1][P][C][=N][N][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][O][Ring1][#Branch2][C][=C][Ring1][S][O][C] | c14ccc7cc15.c17nnc6o1.c16cc[nH]n1.CO4.O5C |
Cc1cc(S(=O)(=O)NC2CC2)ccc1C#CCO | 492005 | [C][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][=N][C][#C][C][O] | Cc1cc(S3(=O)=O)ccc1C#CCO.C14CC1.N34 |
O=c1n(CCOc2ccccc2F)nnn1-c1cccs1 | 209389 | [O][=C][N][Branch1][=N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=N][N][Ring1][#C][C][=C][C][=C][S][Ring1][Branch1] | O=c1n5nnn16.c14ccccc1F.c16cccs1.C5C3.O34 |
CCS(=O)(=O)N1CC(c2ccccc2)C2(CCNC2=O)C1 | 1929240 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][C][C][N][C][Ring1][Branch1][=O][C][Ring1][S] | N13CC4C2(CCNC2=O)C1.c14ccccc1.CCS3(=O)=O |
N#Cc1ncn(Cc2cccc(OCc3ccccc3)c2)n1 | 802884 | [N][#C][C][N][=C][N][Branch2][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][N][=Ring2][Ring1][Ring2] | N#Cc1ncn6n1.c17cccc5c1.c18ccccc1.C67.O45.C48 |
CNC(=O)c1ccc(N2CCCCS2(=O)=O)cc1 | 911920 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=C] | N14CCCCS1(=O)=O.c15ccc4cc1.C35=O.CN3 |
COc1cc(Br)ccc1S(=O)(=O)n1cccn1 | 548324 | [C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=N][Ring1][Branch1] | c12cc(Br)ccc1S(=O)(=O)n1cccn1.CO2 |
N#Cc1ccc(CNC(=O)CCCc2c[nH]c3ccccc23)cc1 | 1825398 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c17c[nH]c2ccccc12.N#Cc1ccc6cc1.C4(=O)CCC7.C56.N45 |
CCN(Cc1ccc(S(=O)(=O)N(C)C)o1)c1ccccc1C | 1841578 | [C][C][N][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][O][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c16ccc(S4(=O)=O)o1.c15ccccc1C.N235.N4(C)C.CC2.C36 |
Cc1ccc(C(=O)NC(C)(C)C#N)cc1Br | 1214649 | [C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][#N][C][=C][Ring1][=C][Br] | Cc1ccc4cc1Br.C3(C)(C)C#N.C24=O.N23 |
COCc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1 | 461208 | [C][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1.CO3.C34 |
COCCn1nc(-c2ccccn2)cc(CC#N)c1=O | 1244292 | [C][O][C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Branch1][Ring2][C][C][#N][C][Ring1][#C][=O] | n14nc6cc5c1=O.c16ccccn1.C3C4.C5C#N.CO3 |
O=C(NCC1CCCO1)c1cnn(-c2ccccc2)c1C(F)(F)F | 1636536 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][Branch1][C][F][Branch1][C][F][F] | c15cnn8c17.c18ccccc1.C16CCCO1.C7(F)(F)F.O=C35.N34.C46 |
Cc1ncccc1C(=O)N(C)c1cccc2ncccc12 | 1358503 | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c14cccc2ncccc12.Cc1ncccc15.C35=O.N34C |
Cc1ccc2c(c1)CCNC2C(=O)Cc1ccc(O)cc1 | 1529848 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | Cc1ccc2c(c1)CCNC2C(=O)C3.c13ccc(O)cc1 |
NC(=O)c1cccc(CNC(=O)Nc2cc(-c3ccccc3)on2)c1 | 1727159 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][=C][Ring2][Ring1][=Branch1] | c18cccc9c1.c17cc%10on1.c1%10ccccc1.NC8=O.C45=O.C69.N46.N57 |
O=C(NCc1cccc(Cn2ccnc2)c1)C1CC2C=CC1C2 | 1096467 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][N][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1] | c17cccc8c1.C15CC2C=CC1C2.n16ccnc1.O=C35.N34.C47.C68 |
Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(N)=O | 1624562 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O] | Cc1cc(F)ccc1S2(=O)=O.c13ccccc14.C4(N)=O.N23 |
O=C1CCCN1Cc1ccc(NC(=O)N2CCOCC2C2CC2)cc1 | 1360836 | [O][=C][C][C][C][N][Ring1][Branch1][C][C][=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][=C][Ring2][Ring1][C] | c17ccc5cc1.N14CCOCC18.O=C1CCCN16.C34=O.C18CC1.C67.N35 |
O=C(NCc1ccoc1)C1(c2cccc(F)c2)CCC1 | 669652 | [O][=C][Branch1][#Branch2][N][C][C][C][=C][O][C][=Ring1][Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][O] | c17cccc(F)c1.c16ccoc1.C157CCC1.O=C35.N34.C46 |
COC(=O)c1ccccc1NC(=O)Cn1cc2c(n1)CCCCC2 | 183469 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch2] | n17cc2c(n1)CCCCC2.c16ccccc15.C4(=O)C7.C36=O.CO3.N45 |
O=C(Nc1nc[nH]n1)c1cccc(S(=O)(=O)NC2CC2)c1 | 363177 | [O][=C][Branch1][=Branch2][N][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][=N] | c17cccc(S4(=O)=O)c1.c15nc[nH]n1.O=C37.C16CC1.N35.N46 |
CCC(=O)N1CC(NC(C)=O)C(c2ccc(C)cc2)C1 | 1151672 | [C][C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][S] | N13CC5C6C1.c16ccc(C)cc1.CCC3=O.C4(C)=O.N45 |
COc1cccc(C(=O)NCC2Cc3ccccc3O2)c1O | 1193155 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring2][Ring1][Ring1][O] | C18Cc2ccccc2O1.c15cccc7c1O.C47=O.CO5.N46.C68 |
CNc1ccccc1C(=O)N1CCN(c2ccccc2)CC1 | 32016 | [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | c14ccccc16.N13CCN5CC1.c15ccccc1.C36=O.CN4 |
CC(NC(N)=O)C(=O)NCC(=O)NCc1ccccc1 | 568876 | [C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccccc1.CC5C3=O.C6C4=O.C2(N)=O.N25.N36.N47.C78 |
CC(C)Cc1cc(C(=O)N2CCC(C(=O)N3CCCC3)CC2)[nH]n1 | 1893163 | [C][C][Branch1][C][C][C][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N][NH1][N][=Ring2][Ring1][Ring2] | N14CCC7CC1.c18cc6[nH]n1.N15CCCC1.CC(C)C8.C46=O.C57=O |
COCC(C)NC(=O)c1ccc(Oc2ccccc2)cc1 | 245483 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | c18ccc5cc1.c16ccccc1.C4C7C.C38=O.CO4.N37.O56 |
COc1cccc(C(=O)Nc2cccc(Oc3cccnn3)c2)c1F | 1394092 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=N][Ring1][=Branch1][=C][Ring1][=N][=C][Ring2][Ring1][=Branch1][F] | c16cccc9c1F.c18cccc7c1.c15cccnn1.C49=O.CO6.N48.O57 |
CCCNC(=O)NC1(c2nc(C3CC3)no2)CCCCC1 | 1081696 | [C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][C][C][C][C][Ring1][=C] | C178CCCCC1.c18nc9no1.CCC6.C45=O.C19CC1.N46.N57 |
CCN(CCC(=O)OC)C(=O)C1CC2CCC1C2 | 500475 | [C][C][N][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | C17CC2CCC1C2.C6CC3=O.N456.C47=O.CC5.O3C |
COc1cc(C)sc1C(=O)N(C)CC(=O)Nc1ccc(C)cc1 | 1041709 | [C][O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c14cc(C)sc17.c16ccc(C)cc1.C5C3=O.C27=O.N25C.CO4.N36 |
Nc1cccc2c1nc(C1CCCCC1)n2CCO | 473953 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][O][C][C][O] | Nc1cccc2c1nc4n23.C14CCCCC1.C3CO |
CNC(=O)CNC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C | 409424 | [C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=N][O][C][=Ring1][=N][C] | c17c(Cl)cccc1Cl.c16c7noc1C.C3(=O)C5.C46=O.CN3.N45 |
CSc1cccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)c1 | 92479 | [C][S][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | c17cccc5c1.C16CCCN4C1.S4(C)(=O)=O.C36=O.CS7.N35 |
Cc1occc1C(=O)N1CC2COCC2(COCc2ccncc2)C1 | 1500834 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][C][Ring1][Branch1][Branch1][N][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][P] | N13CC2COCC27C1.Cc1occc16.c18ccncc1.C36=O.C47.O45.C58 |
O=C(c1ccccn1)N1CCC2C1CCN2c1ncccn1 | 1509949 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1] | N13CCC2C1CCN24.c15ccccn1.c14ncccn1.O=C35 |
O=C(Nc1cccnc1)c1cc(-c2cccs2)on1 | 56215 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][N][=Ring1][#Branch2] | c14cccnc1.c15cc6on1.c16cccs1.O=C35.N34 |
N#Cc1ccc(CNC(=O)Nc2ccn(-c3ccccc3)n2)c(F)c1 | 947342 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][Branch1][C][F][=C][Ring2][Ring1][#Branch1] | N#Cc1ccc8c(F)c1.c17ccn9n1.c19ccccc1.C45=O.C68.N46.N57 |
CNC(=O)CSc1nnc(-c2ccncc2)n1N | 98194 | [C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][N] | c15nnc6n1N.c16ccncc1.C3(=O)C4.CN3.S45 |
Cc1ccc2c(COC(=O)c3ccccn3)cc(=O)oc2c1C | 1768898 | [C][C][=C][C][=C][C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=Branch1][C][=O][O][C][Ring1][P][=C][Ring2][Ring1][Branch1][C] | Cc1ccc2c7cc(=O)oc2c1C.c16ccccn1.C46=O.C57.O45 |
N#Cc1ccc(NC2CCCc3cn(CC(F)(F)F)nc32)nc1 | 1486384 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][C][C][C][=C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][Ring1][=C][N][=C][Ring2][Ring1][Branch1] | N4C1CCCc2cn5nc21.N#Cc1ccc4nc1.C5C(F)(F)F |
Cc1oc(-c2ccco2)nc1Cn1c(-c2ncccn2)noc1=O | 933211 | [C][C][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][N][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][O][C][Ring1][O][=O] | Cc1oc5nc14.n13c6noc1=O.c16ncccn1.c15ccco1.C34 |
COC(=O)c1ccccc1N(C)S(=O)(=O)c1cccc(F)c1 | 1536382 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | S3(=O)(=O)c1cccc(F)c1.c15ccccc14.C25=O.N34C.CO2 |
CCCNC(=O)C1CCN(C(=O)C(C)(C)c2ccc(F)cc2)C1 | 312016 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][P] | c17ccc(F)cc1.C16CCN4C1.C4(=O)C7(C)C.CCC5.C36=O.N35 |
CC(C)[S+]([O-])c1ccc(C(=O)N2CCOCC2C2CC2)cc1 | 1369792 | [C][C][Branch1][C][C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][P] | CC(C)[S+]([O-])c1ccc4cc1.N13CCOCC15.C34=O.C15CC1 |
Cc1nc(CC(=O)NC2CCc3nnc(C(C)C)n3C2)cs1 | 885104 | [C][C][=N][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][Ring1][N][=C][S][Ring2][Ring1][Branch1] | C15CCc2nnc7n2C1.Cc1nc6cs1.C6C4=O.C7(C)C.N45 |
Cn1c(=O)n(C2CCN(C(=O)Cc3ccccc3)C2)c2ncncc21 | 1759534 | [C][N][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][=N][C][=N][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | Cn1c(=O)n6c2ncncc21.C16CCN4C1.c15ccccc1.C4(=O)C5 |
CC(O)(CO)CCCS(=O)(=O)c1nc2ccccc2s1 | 981006 | [C][C][Branch1][C][O][Branch1][Ring1][C][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | CC(O)(CO)CCCS(=O)(=O)c1nc2ccccc2s1 |
Cc1cc(C)n(C2CCN(C(=O)Nc3ccc4c(c3)CC(=O)N4)C2)n1 | 1506668 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][Ring1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring2][Ring1][C][N][=Ring2][Ring1][Branch2] | c17ccc2c(c1)CC(=O)N2.Cc1cc(C)n8n1.C18CCN5C1.C56=O.N67 |
CC1(CNC(=O)N2CCOCC2C2CC2)CCCC1 | 1364435 | [C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][C][Ring2][Ring1][C] | N14CCOCC17.CC16CCCC1.C34=O.C17CC1.C56.N35 |
CC(C)(C)c1noc(CNc2ccccc2CN2CCNC2=O)n1 | 1548098 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Ring2][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][C][Ring1][Branch1][=O][=N][Ring2][Ring1][Ring2] | c14ccccc18.c16noc7n1.N15CCNC1=O.CC6(C)C.C37.N34.C58 |
CS(=O)(=O)NCC1CCCN(C(=O)COCC(F)(F)F)C1 | 602969 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#C] | C17CCCN2C1.C4C(F)(F)F.CS6(=O)=O.C2(=O)C3.N56.C57.O34 |
OC1CC(c2ccc(C(F)(F)F)cc2)N(CCc2ccncc2)C1 | 1464081 | [O][C][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] | OC1CC6N3C1.c16ccc4cc1.c15ccncc1.C4(F)(F)F.C3C5 |
CC(C)(C)c1ccc(-c2nc(NC(=O)CC#N)cs2)cc1 | 1698404 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][C][#N][=C][S][Ring1][O][C][=C][Ring1][P] | c15ccc6cc1.c16nc4cs1.C3(=O)CC#N.CC5(C)C.N34 |
O=C(OCCn1cncn1)c1cccc(Br)c1Cl | 1541393 | [O][=C][Branch1][O][O][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][Cl] | c14cccc(Br)c1Cl.n15cncn1.O=C24.C3C5.O23 |
NC(=O)c1ccc(COC(=O)c2cccc(C(F)(F)F)c2)cc1 | 291073 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c15ccc7cc1.c16cccc8c1.C8(F)(F)F.NC5=O.C36=O.C47.O34 |
Cc1ccc(C(=O)N2CCCCC2C(C)O)c(C)c1 | 1539963 | [C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1ccc4c(C)c1.N13CCCCC15.C34=O.C5(C)O |
CCN(CC)C(=O)c1ccc(NC(=O)Nc2cnn(C)c2)cc1 | 1887383 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][Ring1][S] | c1%10ccc8cc1.c19cnn(C)c1.N367.C3%10=O.C45=O.CC6.C7C.N48.N59 |
CCCOc1ccc(OCc2cccnc2N)cc1 | 732986 | [C][C][C][O][C][=C][C][=C][Branch1][N][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][Ring1][#C] | c15ccc6cc1.c17cccnc1N.CCC3.O35.O46.C47 |
Cc1cscc1C(=O)NCc1cccc2c1OCCCO2 | 1345144 | [C][C][=C][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][#Branch1] | c16cccc2c1OCCCO2.Cc1cscc15.C35=O.N34.C46 |
CCN(CCO)C(=O)c1cn(-c2ccc(C)cc2)nn1 | 1559963 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=N][Ring1][N] | c17ccc(C)cc1.c16cn7nn1.N345.C5CO.C36=O.CC4 |
CC(C)CC1COCCN1C(=O)C1CCN(c2ncccn2)CC1 | 968856 | [C][C][Branch1][C][C][C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | C16COCCN13.C15CCN4CC1.c14ncccn1.CC(C)C6.C35=O |
Cc1ccc(C(C)NC(=O)c2cc(Cl)c[nH]2)s1 | 665406 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1][S][Ring1][S] | Cc1ccc6s1.c15cc(Cl)c[nH]1.C46C.C35=O.N34 |
CCOC(=O)CNC(=O)N(C)C(C)c1ccc(C)s1 | 684207 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1] | c18ccc(C)s1.C2(=O)C6.C34=O.N47C.C78C.CC5.O25.N36 |
Cc1csc(N2CCN(C(=O)Nc3cccc(C#N)c3)CC2)n1 | 583075 | [C][C][=C][S][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][Ring1][P][=N][Ring2][Ring1][=Branch1] | c17cccc(C#N)c1.N16CCN4CC1.Cc1csc6n1.C45=O.N57 |
O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccncc1 | 1775668 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14ccccc17.C15CCCCC1.c16ccncc1.O=C26.C37=O.N24.N35 |
Cc1ccc(NC(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)cc1 | 296230 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | c17ccc(S(C)(=O)=O)cc1.Cc1ccc6cc1.C34=O.C57C.N36.N45 |
COc1ccc(Cl)cc1CSc1nnc(C)c(=O)n1N | 416734 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][S][C][=N][N][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][N] | c15nnc(C)c(=O)n1N.c12ccc(Cl)cc14.CO2.C34.S35 |
O=C1CCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1 | 1583332 | [O][=C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][Ring2][Ring1][Branch1] | O=C1CCN4CC1.c17ccc5cc1.c16ccccc1.C47=O.O56 |
O=C(Nc1ccc2c(c1)OCCO2)c1ccc2sncc2c1 | 1172845 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][S][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | c14ccc2c(c1)OCCO2.c15ccc2sncc2c1.O=C35.N34 |
CC(=O)c1ccc(OCC(=O)N(C(C)C)C(C)C)cc1 | 832722 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][Ring1][P] | c17ccc4cc1.C3C2=O.CC7=O.N256.C5(C)C.C6(C)C.O34 |
Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(N(C)C)n1 | 1466549 | [C][C][=C][C][=C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring2][Ring1][Ring2] | Cc1ccc5c4n1.c16ccccc1.S3(=O)(=O)C6.N4(C)C.N35 |
Cc1ncc(CNC(=O)NC(C)c2ccc(OC(F)F)cc2)s1 | 1580409 | [C][C][=N][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][S][Ring2][Ring1][=Branch1] | c19ccc5cc1.Cc1ncc8s1.O5C(F)F.C34=O.C79C.C68.N36.N47 |
O=C(NCc1ccc(F)cc1)c1cc(-c2cccc(F)c2)no1 | 439310 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][O][Ring1][N] | c16ccc(F)cc1.c17cccc(F)c1.c15cc7no1.O=C35.N34.C46 |
CCc1nnc(SCC(=O)Nc2cccc(SC)c2)n1C | 273771 | [C][C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][S][C][=C][Ring1][Branch2][N][Ring2][Ring1][C][C] | c16nnc7n1C.c15cccc8c1.C4C3=O.CC6.S47.N35.S8C |
Cc1ccc2cccc(-c3nc(C4CC4)no3)c2n1 | 1272173 | [C][C][=C][C][=C][C][=C][C][=C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][Ring1][=C][=N][Ring2][Ring1][C] | Cc1ccc2cccc6c2n1.c16nc5no1.C15CC1 |
CCn1nc(C)cc1C(=O)Nc1ccnn1C(C)C | 923249 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C] | n15nc(C)cc14.c13ccnn16.C24=O.C6(C)C.CC5.N23 |
CNC(=O)c1ccc(N)c(OCc2ccc(C)cc2)c1 | 474536 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring1][S] | c16ccc(N)c5c1.c17ccc(C)cc1.C36=O.CN3.O45.C47 |
CC(C)COCCC(=O)Nc1cccn(C)c1=O | 1061815 | [C][C][Branch1][C][C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O] | c15cccn(C)c1=O.C4CC2=O.CC(C)C3.O34.N25 |
O=C(COc1ccccc1Cl)NCc1ccco1 | 5365 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][=C][C][=C][O][Ring1][Branch1] | c14ccccc1Cl.c16ccco1.O=C2C3.O34.N25.C56 |
Cn1ncc2c(N3CCC(CNc4ncccc4C#N)C3)ncnc21 | 885421 | [C][N][N][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][C][Branch1][=N][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Ring1][#C][N][=C][N][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2] | Cn1ncc2c6ncnc21.c17ncccc1C#N.N16CCC8C1.C58.N57 |
Cc1c(C(=O)N(C)CC2CCCCO2)sc2ccc(F)cc12 | 736687 | [C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][O][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][Branch1][Ring1][#Branch1] | Cc1c5sc2ccc(F)cc12.C16CCCCO1.C35=O.N34C.C46 |
C#Cc1cccc(NC(=O)COc2ccc(C)cc2)c1 | 1626731 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | C#Cc1cccc6c1.c15ccc(C)cc1.C3(=O)C4.N36.O45 |
Cc1cccc(CCNC(=O)c2ccc3[nH]cnc3c2)c1 | 727848 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | c16ccc2[nH]cnc2c1.Cc1cccc7c1.C7C5.C46=O.N45 |
Cc1ccc(O)c(C(=O)N2CCCN(C(=O)c3ccncc3)CC2)c1 | 1116247 | [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][Branch2] | Cc1ccc(O)c6c1.N14CCCN5CC1.c17ccncc1.C46=O.C57=O |
O=C(CCC(=O)c1cccs1)NCc1ccccc1F | 147856 | [O][=C][Branch1][=C][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | O=C2CCC4=O.c15ccccc1F.c14cccs1.N23.C35 |
Cc1ccccc1CSc1n[nH]c(=O)n1CC1CCCO1 | 926966 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][C][C][O][Ring1][Branch1] | Cc1ccccc15.c16n[nH]c(=O)n13.C14CCCO1.C25.S26.C34 |
COc1cccc(COCC(=O)Nc2nnc(C)s2)c1 | 534264 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][O][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring2][Ring1][C] | c16cccc8c1.c17nnc(C)s1.C5C3=O.CO6.C48.O45.N37 |
COc1ccccc1CNC(=O)C(Cc1ccccc1)n1cnnn1 | 833443 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1] | c13ccccc16.C2(=O)C5C7.c17ccccc1.n15cnnn1.CO3.C46.N24 |
CCn1c(C)cc(C(=O)Nc2cccc(OC)c2)c1C | 391328 | [C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring1][P][C] | n17c(C)cc6c1C.c15cccc4c1.C36=O.CC7.N35.O4C |
CC1(C)C(NC(=O)CCc2cccc(F)c2F)C2CCOC21 | 1183657 | [C][C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][C][C][O][C][Ring1][Branch1][Ring2][Ring1][Branch1] | CC1(C)C4C2CCOC21.c15cccc(F)c1F.C3(=O)CC5.N34 |
CC(C)OCCCNC(=O)C(C)c1ccsc1 | 1182758 | [C][C][Branch1][C][C][O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1] | C2(=O)C6C.c16ccsc1.C4CC5.CC3C.O34.N25 |
CCC(=O)NCC(=O)N1CCc2cc(Br)ccc21 | 682689 | [C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N14CCc2cc(Br)ccc21.CCC3=O.C5C4=O.N35 |
Cc1ccc(NC(=O)CCCN2CCOC2=O)c2[nH]ncc12 | 853901 | [C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][N][C][C][O][C][Ring1][Branch1][=O][C][NH1][N][=C][C][Ring2][Ring1][Branch1][=Ring1][Branch1] | Cc1ccc4c2[nH]ncc12.C3(=O)CCC5.N15CCOC1=O.N34 |
CC(C)CC(=O)C1CCCN(C(=O)c2ccc(N3CCCC3)nc2)C1 | 911734 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][C][Ring2][Ring1][Ring1] | C16CCCN4C1.c17ccc5nc1.CC(C)CC6=O.N15CCCC1.C47=O |
COCCCNC(=O)c1nnc(-c2cccnc2)o1 | 1782435 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][O] | c16nnc7o1.c17cccnc1.C4CC5.C36=O.CO4.N35 |
CCCOCc1ccccc1CNC(=O)c1cnc2[nH]nc(C)c2c1 | 1849585 | [C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][NH1][N][=C][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c17cnc2[nH]nc(C)c2c1.c18ccccc19.CCC4.C37=O.O45.C58.C69.N36 |
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