SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCC(C)NC(=O)Cn1ncc2ccsc2c1=O | 338168 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][N][=C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=O] | n15ncc2ccsc2c1=O.CCC4C.C3(=O)C5.N34 |
CCNc1nn2c(=O)c3cc(Cl)ccc3nc2s1 | 877413 | [C][C][N][C][=N][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][=C][Ring1][N][S][Ring1][#C] | c15nn2c(=O)c3cc(Cl)ccc3nc2s1.CC4.N45 |
Cc1ccc(CC2CCCN(C(=O)c3csnn3)C2)cc1 | 722824 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | Cc1ccc7cc1.C16CCCN4C1.c15csnn1.C45=O.C67 |
CNC(=O)c1cc(C)ccc1NC(=O)c1ccncc1F | 1184462 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F] | c15cc(C)ccc14.c16ccncc1F.C25=O.C36=O.CN2.N34 |
COCCc1nc2scc(-c3ccc(C)cc3)c2c(=O)[nH]1 | 329714 | [C][O][C][C][C][=N][C][S][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][N][C][=Branch1][C][=O][NH1][Ring1][P] | c15nc2scc6c2c(=O)[nH]1.c16ccc(C)cc1.C4C5.CO4 |
O=C(c1nc2ccccn2c1-c1ccc(F)cc1)N1CCOCC1 | 871979 | [O][=C][Branch2][Ring1][=Branch2][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c14nc2ccccn2c15.c15ccc(F)cc1.N13CCOCC1.O=C34 |
CCOc1ccc(-c2cnn(C)c(=O)c2CO)cc1C | 1143422 | [C][C][O][C][=C][C][=C][Branch1][P][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][O][C][=C][Ring1][S][C] | c16cnn(C)c(=O)c15.c14ccc6cc1C.CC3.O34.C5O |
N#CCc1ccc(NC(=O)N2CCCN(CC(F)(F)F)CC2)cc1 | 1186896 | [N][#C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | N14CCCN5CC1.c17ccc6cc1.C5C(F)(F)F.N#CC7.C34=O.N36 |
CC1(C)Cc2occc2C(NC(=O)c2ccccc2)C1 | 34285 | [C][C][Branch1][C][C][C][C][O][C][=C][C][=Ring1][Branch1][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | CC1(C)Cc2occc2C(N3)C1.c14ccccc1.C34=O |
Cc1ccc(CC(=O)NC(C)Cc2c(Cl)cccc2Cl)cn1 | 1324153 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=N][Ring2][Ring1][Branch1] | c16c(Cl)cccc1Cl.Cc1ccc5cn1.C5C3=O.C4(C)C6.N34 |
COc1ccc2[nH]cc(CC(=O)Nc3cc(F)c(F)c(F)c3)c2c1 | 1715898 | [C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c15ccc2[nH]cc7c2c1.c16cc(F)c(F)c(F)c1.C7C4=O.CO5.N46 |
Cc1ccc(C(C)NC(=O)C(Cc2ccccc2)NC(N)=O)cc1 | 1070013 | [C][C][=C][C][=C][Branch2][Ring1][N][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7cc1.C3(=O)C6C8.c18ccccc1.C57C.C4(N)=O.N35.N46 |
CC(C)OC(=O)CNC(=O)NCc1ccc(F)cc1 | 587698 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c18ccc(F)cc1.C2(=O)C6.CC5C.C34=O.O25.N36.N47.C78 |
Cc1cc(C)c(OCCN2CCC(=O)CC2)cc1C | 425294 | [C][C][=C][C][Branch1][C][C][=C][Branch1][#C][O][C][C][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][=C][Ring1][P][C] | Cc1cc(C)c4cc1C.N15CCC(=O)CC1.C3C5.O34 |
CCOc1cccc(-c2nc(C3CC3)c(CO)s2)c1 | 1243149 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Branch1][Ring1][C][O][S][Ring1][#Branch2][=C][Ring1][S] | c15cccc8c1.c18nc7c6s1.C17CC1.CC4.O45.C6O |
COC(=O)CCN(C)S(=O)(=O)NC1(C)Cc2ccccc2C1 | 1428860 | [C][O][C][=Branch1][C][=O][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C15(C)Cc2ccccc2C1.N4(C)S(=O)(=O)N5.C3(=O)CC4.CO3 |
COc1ccccc1OC(=O)C1CCN(C(=O)C(C)C)CC1 | 1207789 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][O] | c14ccccc15.C16CCN3CC1.C3(=O)C(C)C.C26=O.CO4.O25 |
N#CCC(=O)c1ccc(Sc2ccccc2)nc1 | 1868228 | [N][#C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N] | c13ccc4nc1.c15ccccc1.N#CCC3=O.S45 |
CC(C)c1noc(CCC(=O)N2CCC(Oc3ccccc3)CC2)n1 | 766514 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][=Branch1] | N14CCC5CC1.c17noc8n1.c16ccccc1.C8CC4=O.CC7C.O56 |
CC(=O)NCCNC(=O)c1cc(-c2csc(C)n2)cn1C | 1046444 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][N][Ring1][O][C] | c17cc8cn1C.c18csc(C)n1.CC3=O.C5C6.C47=O.N35.N46 |
Cc1[nH]nc2c1NC(c1cnn(-c3ccccc3)c1)NC2=O | 904509 | [C][C][NH1][N][=C][C][=Ring1][Branch1][N][C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][Ring1][P][=O] | Cc1[nH]nc2c1NC5NC2=O.c15cnn4c1.c14ccccc1 |
CC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 | 512949 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S] | n17c(=O)[nH]c2ccccc21.N15CCC7CC1.CC6(C)C.C45=O.O46 |
COCCCNC(=O)C1CCCN(C(=O)c2cc(C)cc(C)c2)C1 | 597472 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][S] | c18cc(C)cc(C)c1.C17CCCN4C1.C5CC6.C37=O.C48=O.CO5.N36 |
COC(=O)CNc1ccc(C(=O)N2CCOCC2)c(Cl)c1 | 765416 | [C][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C] | c16ccc7c(Cl)c1.N14CCOCC1.C3(=O)C5.C47=O.CO3.N56 |
CCCn1ncc(-c2cccc(OC(C)C)c2)c(N)c1=O | 1142995 | [C][C][C][N][N][=C][C][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2][=C][Branch1][C][N][C][Ring1][P][=O] | n15ncc6c(N)c1=O.c16cccc4c1.CCC5.C3(C)C.O34 |
O=C(CNC(=O)c1ccc(F)c(F)c1)NCC(F)(F)F | 1654206 | [O][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][Branch1][C][F][Branch1][C][F][F] | c16ccc(F)c(F)c1.C5C(F)(F)F.O=C2C4.C36=O.N34.N25 |
Cc1cc(C)n(CCCNC(=O)NCc2ncn(C)n2)n1 | 1411158 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][N][=Ring2][Ring1][Ring2] | Cc1cc(C)n7n1.c18ncn(C)n1.C7CC5.C34=O.N35.N46.C68 |
CNS(=O)(=O)c1ccc(-c2nccn2C2CCN(C)C2=O)cc1 | 1038251 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][C][=C][N][Ring1][Branch1][C][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][C] | S3(=O)(=O)c1ccc5cc1.C14CCN(C)C1=O.c15nccn14.CN3 |
CCS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cscn2)c1 | 1859542 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1][=C][Ring1][S] | CCS(=O)(=O)c1ccc(Cl)c5c1.c16cscn1.C35=O.N34.C46 |
COC(=O)CNC(=O)CNC(=O)c1cccc(Cl)c1 | 1635577 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c17cccc(Cl)c1.C2(=O)C5.C3(=O)C6.C47=O.CO2.N35.N46 |
COc1cc(F)c(NC(=O)CC2CCCC2)cc1OC | 1197628 | [C][O][C][=C][C][Branch1][C][F][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][S][O][C] | c14cc(F)c6cc15.C17CCCC1.C3(=O)C7.CO4.N36.O5C |
C#CCOC(=O)c1ccc(-c2cc(N)ccc2OC)o1 | 1054602 | [C][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][O][C][O][Ring1][=C] | c17cc(N)ccc15.c16ccc7o1.C#CC4.C36=O.O34.O5C |
c1ccc2c(-c3csc(NCC4CCCO4)n3)c[nH]c2c1 | 58315 | [C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][S][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][=N][Ring1][N][=C][NH1][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c1ccc2c8c[nH]c2c1.c18csc6n1.C17CCCO1.N56.C57 |
O=C1N(Cc2ccccc2)CC2(Br)COCOC12O | 50728 | [O][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][Br][C][O][C][O][C][Ring1][P][Ring1][#Branch1][O] | O=C1N3CC2(Br)COCOC12O.c14ccccc1.C34 |
Cc1nc(NC(=O)C(C)OCc2ccccc2)sc1C | 477744 | [C][C][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring2][Ring1][C][C] | Cc1nc6sc1C.c17ccccc1.C3(=O)C4C.N36.O45.C57 |
Cn1nnnc1SCCC(=O)Nc1nc2c(s1)CCC2 | 1835392 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1] | c15nc2c(s1)CCC2.Cn1nnnc16.C4CC3=O.S46.N35 |
CC(=O)Nc1cc(-c2cccs2)nn1-c1nc2c(c(=O)[nH]1)CCC2 | 218146 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][Ring1][#Branch2][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][C][Ring1][Branch2] | c15nc2c(c(=O)[nH]1)CCC2.c14cc6nn15.c16cccs1.CC3=O.N34 |
Cc1ccc2cnn(CCC(=O)N3CCC(C(N)=O)CC3)c2c1 | 540828 | [C][C][=C][C][=C][C][=N][N][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2cnn6c2c1.N14CCC5CC1.C6CC4=O.C5(N)=O |
CC1CNc2cc(C(=O)CNCc3ccccc3F)ccc2O1 | 973536 | [C][C][C][N][C][=C][C][Branch1][P][C][=Branch1][C][=O][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=C][Ring2][Ring1][C][O][Ring2][Ring1][=Branch1] | CC1CNc2cc6ccc2O1.c17ccccc1F.C6(=O)C4.N45.C57 |
CCN1CCOCC12CCN(C(=O)Cc1cccs1)CC2 | 1929486 | [C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C] | N14CCOCC12CCN3CC2.c15cccs1.C3(=O)C5.CC4 |
Cc1ccc(C)c(OS(=O)(=O)c2ccc3c(c2)C(=O)NCC3)c1C | 1206429 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Ring1][Branch2][=C][Ring2][Ring1][=Branch1][C] | O4S(=O)(=O)c1ccc2c(c1)C(=O)NCC2.Cc1ccc(C)c4c1C |
Cc1nn(CC(=O)N2C3CCC2CC(=O)NC3)c(=O)c2ccccc12 | 1856646 | [C][C][=N][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1] | Cc1nn5c(=O)c2ccccc12.N14C2CCC1CC(=O)NC2.C5C4=O |
Cc1nn(C)cc1CN(C)S(=O)(=O)Cc1ccccc1 | 267891 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nn(C)cc14.c15ccccc1.S3(=O)(=O)C5.N23C.C24 |
CCOc1c(Cl)cccc1NC(=O)c1cnn(C)c1 | 665197 | [C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c14c5cccc1Cl.c16cnn(C)c1.C26=O.CC3.O34.N25 |
C#CCN1CCN(Cc2nn(-c3ccccc3)c3c2CCC3)CC1 | 1367447 | [C][#C][C][N][C][C][N][Branch2][Ring1][Branch2][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Branch1] | c16nn7c2c1CCC2.N14CCN5CC1.c17ccccc1.C#CC4.C56 |
O=C(c1ccco1)N1CCC(Nc2cccn3ncnc23)CC1 | 875194 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][Branch1][#C][N][C][=C][C][=C][N][N][=C][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][Ring1][S] | c15cccn2ncnc12.N14CCC6CC1.c17ccco1.O=C47.N56 |
COc1ccc(CCc2nnc(C(C)C)o2)cc1N | 1247386 | [C][O][C][=C][C][=C][Branch1][P][C][C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][Branch2][C][=C][Ring1][S][N] | c13ccc6cc1N.c14nnc5o1.C6C4.C5(C)C.CO3 |
CCNC(=O)c1cc(NCc2ccccn2)ccn1 | 466770 | [C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=N][Ring1][=C] | c17cc6ccn1.c18ccccn1.C37=O.CC4.N34.N56.C58 |
O=C(NCCC(=O)N1CCCC1)C1CCCN1C(=O)C1CC1 | 1876859 | [O][=C][Branch1][#C][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | C16CCCN14.C5CC3=O.N13CCCC1.O=C26.C47=O.C17CC1.N25 |
O=C(c1ccc(OCCN2CCOCC2)cc1)C1CC1 | 555021 | [O][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][C][C][Ring1][Ring1] | c17ccc4cc1.N15CCOCC1.O=C67.C3C5.C16CC1.O34 |
Cc1cc(S(=O)(=O)NCC(O)c2ccoc2)ccc1F | 1082394 | [C][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][=C][O][C][=Ring1][Branch1][=C][C][=C][Ring2][Ring1][C][F] | Cc1cc(S4(=O)=O)ccc1F.c15ccoc1.C3C5O.N34 |
CCn1nc(CC(C)C)cc1C(=O)N1CCn2cncc2C1 | 1871310 | [C][C][N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][Ring1][Branch1][C][Ring1][=Branch2] | N13CCn2cncc2C1.n15nc6cc14.C6C(C)C.C34=O.CC5 |
CCNC(=O)NCCC1CN(Cc2ccccn2)CCO1 | 912778 | [C][C][N][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][O][Ring1][=N] | C18CN7CCO1.c19ccccn1.C34=O.C6C8.CC5.N35.N46.C79 |
CCc1nnc(NC(=O)c2ccc3cc(OC)ccc3n2)s1 | 264300 | [C][C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][C][Ring1][Branch2][=N][Ring1][N][S][Ring2][Ring1][Ring2] | c17ccc2cc5ccc2n1.c18nnc6s1.C47=O.CC8.N46.O5C |
CC(C)C(CNC(=O)C1CC(=O)N(C)C1)c1ccccc1 | 393819 | [C][C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14CC(=O)N(C)C1.CC(C)C5C3.c15ccccc1.C24=O.N23 |
CCCCCCNC(=O)CN1CCn2c(nn(C)c2=O)C1 | 1915775 | [C][C][C][C][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][C][=Branch1][#Branch2][=N][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][O] | N15CCn2c(nn(C)c2=O)C1.CCCCCC4.C3(=O)C5.N34 |
Cc1csc(CNc2ccn(-c3ncccc3Cl)n2)n1 | 1342097 | [C][C][=C][S][C][Branch2][Ring1][Branch1][C][N][C][C][=C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][N][=N][Ring2][Ring1][Ring1] | c17ncccc1Cl.Cc1csc6n1.c15ccn7n1.C46.N45 |
COCCN(Cc1ccoc1)C(=O)NCc1cccs1 | 1283712 | [C][O][C][C][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1] | c19ccoc1.c18cccs1.C4C5.N256.C23=O.CO4.C69.N37.C78 |
COc1ccccc1OCCOc1ccc(Cl)cc1N | 1809147 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N] | c16ccc(Cl)cc1N.c14ccccc15.C2C3.CO4.O25.O36 |
CSc1cc(C(=O)N2CCC(Nc3ccc(F)cc3)CC2)ccn1 | 911805 | [C][S][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][=C][C][=N][Ring2][Ring1][=Branch1] | c18cc7ccn1.N14CCC6CC1.c15ccc(F)cc1.C47=O.CS8.N56 |
Cc1c(C(=O)CSc2ccccc2Cl)sc2ncnn12 | 46293 | [C][C][=C][Branch1][S][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][C][=N][C][=N][N][Ring2][Ring1][Ring1][Ring1][Branch1] | Cc1c4sc2ncnn12.c15ccccc1Cl.C4(=O)C3.S35 |
CCOCCCC(=O)N1CCC(C(N)=O)c2ccccc21 | 1330597 | [C][C][O][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | N13CCC(C(N)=O)c2ccccc21.C5CCC3=O.CC4.O45 |
Cc1cnc(CCNC(=O)c2cccc(-n3cccc3)c2)s1 | 1702573 | [C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O][S][Ring2][Ring1][Branch1] | c16cccc8c1.Cc1cnc7s1.n18cccc1.C7C5.C46=O.N45 |
Cc1ccc(CC(=O)NC2CCOc3c(Cl)cccc32)cn1 | 759837 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][O][C][=N][Ring2][Ring1][Branch1] | N4C1CCOc2c(Cl)cccc21.Cc1ccc5cn1.C5C4=O |
COc1ccc(CN(C)c2nc3c(cnn3C)c(=O)[nH]2)cc1F | 809639 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][NH1][Ring1][O][C][=C][Ring2][Ring1][Ring2][F] | c16nc2c(cnn2C)c(=O)[nH]1.c14ccc7cc1F.N56C.CO4.C57 |
CC(NC(=O)c1cc(-c2cccn2C)n[nH]1)c1cn2ccsc2n1 | 980527 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][Ring1][Branch1][C][=N][NH1][Ring1][O][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2] | c16cn2ccsc2n1.c15cc7n[nH]1.c17cccn1C.CC46.C35=O.N34 |
Cc1ccccc1OCC(=O)Nc1ccccc1C(=O)NC(C)C | 260887 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | Cc1ccccc15.c17ccccc18.C4C2=O.C38=O.C6(C)C.O45.N27.N36 |
Cc1cc(CS(=O)(=O)c2ccccc2Br)no1 | 602342 | [C][C][=C][C][Branch2][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=N][O][Ring1][S] | C3S(=O)(=O)c1ccccc1Br.Cc1cc3no1 |
Cc1nc(C(=O)OCC(C#N)Cc2ccc(F)cc2)c2ccccn12 | 1108386 | [C][C][=N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][#N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][C][=C][N][Ring2][Ring1][Branch2][Ring1][=Branch1] | Cc1nc5c2ccccn12.c16ccc(F)cc1.C4C(C#N)C6.C35=O.O34 |
O=C(Nc1c(-c2ccccc2)nc2ncccn12)OCc1ccccc1 | 182293 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][=C][C][=C][N][Ring1][#C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16c8nc2ncccn12.c18ccccc1.c17ccccc1.O=C34.N46.O35.C57 |
Cc1ccc(CNC(=O)c2c[nH]c3cccc(F)c23)cc1F | 1380032 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][F] | c16c[nH]c2cccc(F)c12.Cc1ccc7cc1F.C46=O.C57.N45 |
Cc1ccc(C(CNC(=O)C2CCC2)N2CCOCC2)o1 | 439883 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][N][C][C][O][C][C][Ring1][=Branch1][O][Ring2][Ring1][Ring2] | Cc1ccc7o1.N14CCOCC1.C47C5.C16CCC1.C36=O.N35 |
CCN(Cc1cccc(F)c1)C(=O)NCCNC(=O)C1CC1 | 582913 | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | c1%10cccc(F)c1.N256.C23=O.C7C8.C49=O.C19CC1.CC5.C6%10.N37.N48 |
O=C(CCn1cc(Br)cn1)NCCCn1ccnc1 | 1628612 | [O][=C][Branch1][=N][C][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1] | n14cc(Br)cn1.O=C2CC4.n15ccnc1.C3CC5.N23 |
CC(C)n1nccc1NC(=O)NCc1ccc2c(c1)OCO2 | 584408 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c18ccc2c(c1)OCO2.n17nccc16.CC7C.C34=O.N36.N45.C58 |
Cn1ncc2c(SCCOc3cccc(Cl)c3)ncnc21 | 817187 | [C][N][N][=C][C][=C][Branch1][S][S][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=C][N][=C][Ring1][P][Ring2][Ring1][Ring2] | Cn1ncc2c7ncnc21.c15cccc(Cl)c1.C6C4.S67.O45 |
O=C(CCn1ccccc1=O)Nc1ccc2c(c1)COC2 | 1421707 | [O][=C][Branch1][N][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c14ccc2c(c1)COC2.n15ccccc1=O.O=C3CC5.N34 |
Cn1c(C(F)(F)F)nn(CCNC(=O)Nc2ccccc2)c1=O | 1521246 | [C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Branch1][P][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O] | Cn1c8nn7c1=O.c16ccccc1.C8(F)(F)F.C7C5.C34=O.N35.N46 |
CC(C)(C)OC(=O)N1CCC(Sc2cccc(N)c2)C1 | 1261006 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][S][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][Ring1][=N] | c17cccc(N)c1.N14CCC6C1.CC5(C)C.C34=O.O35.S67 |
O=C(COC(=O)c1cc(C2CC2)nn1-c1ccccc1)NC1CC1 | 1777367 | [O][=C][Branch2][Ring1][=N][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Ring1][Ring1] | c17cc9nn18.c18ccccc1.O=C4C5.C37=O.C19CC1.C16CC1.O35.N46 |
CC1Sc2ccc(C(=O)Nc3ccccc3)cc2NC1=O | 1607022 | [C][C][S][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][Ring2][Ring1][Ring1][=O] | CC1Sc2ccc6cc2NC1=O.c15ccccc1.C46=O.N45 |
Cc1cc(C)cc(OCC(=O)N2CCN(Cc3cncs3)CC2)c1 | 1541160 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][=C][N][=C][S][Ring1][Branch1][C][C][Ring1][N][=C][Ring2][Ring1][#Branch1] | Cc1cc6cc(C)c1.N14CCN7CC1.c18cncs1.C5C4=O.O56.C78 |
COC(=O)CCN1CCOC(c2ccc(F)c(Cl)c2)C1 | 893005 | [C][O][C][=Branch1][C][=O][C][C][N][C][C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C] | c15ccc(F)c(Cl)c1.N14CCOC5C1.C3(=O)CC4.CO3 |
O=C(c1cc(-n2cccn2)ccn1)N(CC1CCCO1)C1CCCC1 | 1363217 | [O][=C][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][C][=N][Ring1][O][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] | c16cc8ccn1.n18cccn1.C17CCCO1.C15CCCC1.O=C36.N345.C47 |
COCCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 | 135866 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][S] | c17ccc(C)c(S6(=O)=O)c1.N16CCCCC1.C4C5.C37=O.CO4.N35 |
CCc1cc(C(F)(F)F)c2c(C3CC3)nn(C)c2n1 | 1798037 | [C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Branch1][C][C][C][Ring1][=Branch2][=N][Ring1][P] | c14cc5c2c6nn(C)c2n1.C5(F)(F)F.C16CC1.CC4 |
Cc1cccc(C)c1NCc1nnc(-c2ccccc2)o1 | 703528 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] | Cc1cccc(C)c14.c15nnc6o1.c16ccccc1.N34.C35 |
CCc1onc(C)c1NC(=O)CCCOc1ccccc1 | 1326311 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16onc(C)c15.C2(=O)CCC3.c14ccccc1.CC6.N25.O34 |
CC1(CCc2ccc3c(c2)OCO3)NC(=O)c2ccccc2N1 | 1586644 | [C][C][Branch2][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1] | CC14NC(=O)c2ccccc2N1.c15ccc2c(c1)OCO2.C4C5 |
COCCOc1ccccc1NC(=O)N(C)Cc1cnn(C)c1 | 902098 | [C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c16ccccc18.c19cnn(C)c1.C4C5.C23=O.N37C.CO4.O56.N28.C79 |
COC(=O)c1cc(Br)ccc1S(N)(=O)=O | 246897 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][S][Branch1][C][N][=Branch1][C][=O][=O] | c13cc(Br)ccc1S(N)(=O)=O.C23=O.CO2 |
CC(c1ccc(C(F)(F)F)cc1)N1CCN(S(N)(=O)=O)CC1 | 1887924 | [C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][N][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][Ring1][#Branch2] | N12CCN(S(N)(=O)=O)CC1.c13ccc4cc1.C4(F)(F)F.CC23 |
COC(=O)CNC(=O)Cc1sc(C)nc1-c1ccc(C)cc1 | 1823106 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c15sc(C)nc16.c16ccc(C)cc1.C2(=O)C4.C3(=O)C5.CO2.N34 |
CCC(=O)N1CCN(c2c(C)nn(-c3ccccc3)c2C)CC1 | 777092 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][C][C][Ring2][Ring1][Ring1] | c15c(C)nn6c1C.N14CCN5CC1.c16ccccc1.CCC4=O |
CC(NC(=O)c1cccs1)C(=O)N1CCCC1c1ccsc1 | 645512 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=C][S][C][=Ring1][Branch1] | N13CCCC16.CC4C3=O.c15cccs1.c16ccsc1.C25=O.N24 |
COc1ccc(-c2cc(C(C)=O)c(C)s2)c(OC)c1OC | 1886713 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][S][Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C] | c13ccc7c4c15.c17cc6c(C)s1.C6(C)=O.CO3.O4C.O5C |
CCCNC(=O)C(C)NS(=O)(=O)c1cc(N)cs1 | 673672 | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][S][Ring1][=Branch1] | S5(=O)(=O)c1cc(N)cs1.C2(=O)C4C.CCC3.N23.N45 |
Cc1ccccc1CNC(=O)CCC(=O)c1cccs1 | 164267 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | Cc1ccccc15.C2(=O)CCC4=O.c14cccs1.C35.N23 |
CC(C)c1ncc(Cl)c(C(=O)NCc2cscn2)n1 | 1839137 | [C][C][Branch1][C][C][C][=N][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1][=N][Ring1][S] | c16ncc(Cl)c5n1.c17cscn1.CC6C.C35=O.N34.C47 |
CCN1CCOC(CCNC(=O)c2onc3ccccc23)C1 | 911444 | [C][C][N][C][C][O][C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][O][N][=C][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring2] | c17onc2ccccc12.N15CCOC8C1.C8C6.C47=O.CC5.N46 |
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