SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCN(CC)C(=O)c1ccc(NC(=O)CNc2ccccc2)cc1 | 408720 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c1%10ccc8cc1.c19ccccc1.C4(=O)C7.N356.C3%10=O.CC5.C6C.N48.N79 |
C=CCN(Cc1ccccc1F)C(=O)c1cc(Cl)c[nH]1 | 1835236 | [C][=C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1] | c16ccccc1F.c15cc(Cl)c[nH]1.C=CC3.N234.C25=O.C46 |
O=C(OCCc1cccs1)c1cn2cccnc2n1 | 688629 | [O][=C][Branch1][O][O][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c15cn2cccnc2n1.c16cccs1.O=C35.C4C6.O34 |
Cc1cn(-c2ccccc2)nc1NC(=O)NCCn1cccc1 | 1725850 | [C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][N][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][Ring1][Branch1] | Cc1cn8nc16.c18ccccc1.n17cccc1.C34=O.C5C7.N36.N45 |
CNc1snc(C)c1C(=O)N1CCN(CC(=O)NC(C)C)CC1 | 1805487 | [C][N][C][S][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][=N] | c16snc(C)c17.N12CCN4CC1.C4C3=O.C27=O.C5(C)C.CN6.N35 |
CC(C)CNC(=O)COC(=O)c1ccc(NC(N)=O)cc1 | 1592880 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2] | c18ccc7cc1.CC(C)C6.C3(=O)C5.C28=O.C4(N)=O.N36.O25.N47 |
CCn1nc(C)c(CNc2ccccc2S(=O)(=O)C(F)F)c1C | 1211020 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][F][=C][Ring2][Ring1][Ring2][C] | c14ccccc1S(=O)(=O)C(F)F.n15nc(C)c6c1C.CC5.C36.N34 |
Cc1cc(C)c(CNC(=O)c2cccn2Cc2ccccc2)c(=O)[nH]1 | 1015885 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2] | Cc1cc(C)c7c(=O)[nH]1.c15cccn16.c18ccccc1.C35=O.C47.N34.C68 |
Cc1sc(-c2ccc(F)cc2)nc1C(=O)NCc1cccnc1 | 1608865 | [C][C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1sc7nc15.c17ccc(F)cc1.c16cccnc1.C35=O.N34.C46 |
COC(=O)Cc1nnc(NC(=O)c2ccccc2C)s1 | 1773719 | [C][O][C][=Branch1][C][=O][C][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][Ring1][#C] | c16ccccc1C.c17nnc5s1.C3(=O)C7.C46=O.CO3.N45 |
Cc1ccc(C)c(NC(=O)c2c(-c3cccnc3)noc2C)c1 | 857882 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(C)c5c1.c16c7noc1C.c17cccnc1.C46=O.N45 |
CCOC1COC2(CCN(C(=O)c3ccc4ccccc4n3)C2)C1 | 1500556 | [C][C][O][C][C][O][C][Branch2][Ring1][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][Ring1][P][C][Ring2][Ring1][Branch1] | C17COC2(CCN5C2)C1.c18ccc2ccccc2n1.C58=O.CC6.O67 |
O=C(NC1CCCCC1)c1cc2c(=O)n3ccccc3nc2s1 | 1522290 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=Ring1][O][S][Ring1][=C] | c16cc2c(=O)n3ccccc3nc2s1.C15CCCCC1.O=C46.N45 |
CN(Cc1cccc(Cl)c1)C(=O)COc1ccccc1O | 1568832 | [C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | c16cccc(Cl)c1.c14ccccc1O.C2(=O)C3.CN25.C56.O34 |
CCOCCOC1CCN(C(=O)Nc2ccc(C(C)=O)c(C)c2)C1 | 1329456 | [C][C][O][C][C][O][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][C] | c19ccc%10c(C)c1.C18CCN3C1.C6C7.C34=O.C%10(C)=O.CC5.O56.O78.N49 |
Cc1ncsc1C(=O)NCCCN1CCCC1=O | 653535 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O] | Cc1ncsc14.N15CCCC1=O.C3CC5.C24=O.N23 |
CCOCC1CCCN(C(=O)c2nccc3ccccc23)C1 | 1044735 | [C][C][O][C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][C] | c17nccc2ccccc12.C18CCCN4C1.C47=O.CC5.O56.C68 |
NC(=O)CSc1nnc(N2CCCC2)n1Cc1ccco1 | 212832 | [N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][O][Ring1][Branch1] | c17nnc4n15.N14CCCC1.c16ccco1.NC(=O)C3.S37.C56 |
COCCCc1nc(-c2ccc(OC)c(OC)c2)c(C)s1 | 1849590 | [C][O][C][C][C][C][=N][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=C][Branch1][C][C][S][Ring1][S] | c17ccc4c5c1.c16nc7c(C)s1.C3CC6.CO3.O4C.O5C |
CCN(C(=O)C1CCC(C(N)=O)CC1)C(C)c1cc2ccccc2o1 | 1569804 | [C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c18cc2ccccc2o1.C16CCC7CC1.N345.C36=O.C7(N)=O.C58C.CC4 |
COCC(=O)Nc1ccc(Cl)cc1-c1nc(CC(C)C)no1 | 1076878 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2] | c14ccc(Cl)cc16.c16nc5no1.C3C2=O.C5C(C)C.CO3.N24 |
COc1ccc(CNC(=O)c2cnc3snnc3c2)c(OC)c1 | 1173308 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][N][=C][S][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c18cnc2snnc2c1.c15ccc9c6c1.C48=O.CO5.C79.N47.O6C |
CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1 | 799685 | [C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c14nc2ccccc2c(=O)n13.c13ccc(C#N)cc1.CS4 |
O=C(Cn1c(=O)sc2ccccc21)Nc1ccccn1 | 134943 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | n15c(=O)sc2ccccc21.c14ccccn1.O=C3C5.N34 |
CCC(=O)N1CCC(NC2CCCN(c3ccccc3)C2=O)C(C)C1 | 1211600 | [C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][N][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][C][Branch1][C][C][C][Ring2][Ring1][Branch1] | N14CCC5C(C)C1.C16CCCN7C1=O.c17ccccc1.CCC4=O.N56 |
CNC(C(=O)OC)c1cc(Br)ccc1OC | 489882 | [C][N][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C] | c15cc(Br)ccc13.C45C2=O.CN4.O2C.O3C |
Cc1cccc(NC(=O)CNC(=O)NCc2ccccc2F)c1C | 241659 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][=Branch1][C] | Cc1cccc8c1C.c19ccccc1F.C3(=O)C6.C45=O.N38.N46.N57.C79 |
Cc1cc(NC(=O)CSc2nnc(CC3CCCC3)[nH]2)no1 | 218550 | [C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][NH1][Ring1][O][=N][O][Ring2][Ring1][Branch1] | Cc1cc6no1.c19nnc7[nH]1.C18CCCC1.C4(=O)C5.N46.S59.C78 |
CC(=O)NC(C)(C)c1noc(Cc2ccc(OC(F)(F)F)cc2)n1 | 1039733 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=N][Ring1][P] | c18ccc4cc1.c16noc7n1.O4C(F)(F)F.C56(C)C.CC3=O.N35.C78 |
CCCn1c(C)nnc1COc1cccc(Cl)c1Cl | 1466797 | [C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | c13cccc(Cl)c1Cl.n14c5nnc1C.CCC4.C25.O23 |
COC(=O)Cc1ccc(NC(=O)CC2CC3CCC2C3)cc1 | 406899 | [C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=C][Ring1][P] | c18ccc6cc1.C17CC2CCC1C2.C4(=O)C8.C5(=O)C7.CO4.N56 |
CCCc1nnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 | 547565 | [C][C][C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][S][Ring2][Ring1][Ring2] | c16c[nH]c2c(F)cccc2c1=O.c17nnc5s1.CCC7.C46=O.N45 |
CCC(C)C(NC(=O)c1ccc(C)c(OC)c1)C(N)=O | 961838 | [C][C][C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][Branch1][C][N][=O] | CCC(C)C4C(N)=O.c15ccc(C)c3c1.C25=O.N24.O3C |
CCOC(=O)c1cnc(COc2cc(C)cc(C)c2)nc1N | 797989 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][P][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][=C][Ring1][S][N] | c17cnc8nc1N.c16cc(C)cc(C)c1.C37=O.CC4.O34.C58.O56 |
Cc1cn(-c2ccccc2Cl)nc1NC(=O)CCc1cccnc1 | 1434717 | [C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring1][N][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1cn6nc14.c16ccccc1Cl.c15cccnc1.C3(=O)CC5.N34 |
Cc1nc(CCNC(=O)c2c(C)noc2C(C)C)cs1 | 414213 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][Branch1][C][C][C][=C][S][Ring2][Ring1][Ring1] | c15c(C)noc17.Cc1nc6cs1.C6C4.C35=O.C7(C)C.N34 |
COc1cc(C(=O)Nc2nc(C)cs2)c(-n2cccc2)cc1OC | 475766 | [C][O][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2][O][C] | c14cc7c8cc15.c16nc(C)cs1.n18cccc1.C37=O.CO4.N36.O5C |
O=C(c1ccncc1)N1CCN(C(=O)c2ccc(F)cc2F)CC1 | 964628 | [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][S] | c16ccc(F)cc1F.N13CCN4CC1.c15ccncc1.O=C35.C46=O |
CC(=O)c1cccc(NC(=O)N(CCO)CC2CC2)c1 | 1674312 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][C][C][Ring1][Ring1][=C][Ring1][P] | c18cccc7c1.CC8=O.C34=O.N456.C5CO.C19CC1.N37.C69 |
Cn1nc2n(c1=O)CCN(CC(=O)NCc1cccs1)C2 | 1739695 | [C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][C] | Cn1nc2n(c1=O)CCN4C2.c16cccs1.C4C3=O.N35.C56 |
CCN1CCc2nc3c(F)cccc3c(C(C)=O)c2C1 | 1244348 | [C][C][N][C][C][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=C][C][Ring2][Ring1][C] | N14CCc2nc3c(F)cccc3c5c2C1.C5(C)=O.CC4 |
CCOC(=O)c1cnc2c(c(C#N)cn2C2CCCCC2)c1C | 1023445 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch2][Ring1][C][C][Branch1][Ring1][C][#N][=C][N][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][P][C] | c15cnc2c(c(C#N)cn26)c1C.C16CCCCC1.C35=O.CC4.O34 |
Nc1cc(NC(=O)CCCN2CCOC2=O)ccc1F | 316076 | [N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][N][C][C][O][C][Ring1][Branch1][=O][=C][C][=C][Ring2][Ring1][C][F] | Nc1cc4ccc1F.C3(=O)CCC5.N15CCOC1=O.N34 |
N#Cc1cccc(C(=O)NCc2cc(F)cc(F)c2)c1 | 1024421 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][C] | N#Cc1cccc5c1.c16cc(F)cc(F)c1.C35=O.N34.C46 |
COCC(C)NC(=O)c1ccc(Cn2cccn2)o1 | 935209 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][O][Ring1][O] | c16ccc8o1.n17cccn1.C4C5C.C36=O.CO4.N35.C78 |
Cc1cccc(C(=O)N(C)C(C#N)c2cccc(Cl)c2)c1 | 712115 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | Cc1cccc5c1.c16cccc(Cl)c1.C46C#N.C35=O.N34C |
CS(=O)(=O)N1CCCC(c2nc3c4ccccc4ncn3n2)C1 | 64032 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring2][C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][#Branch2][N][=Ring1][=N][C][Ring2][Ring1][Ring1] | c16nc2c3ccccc3ncn2n1.N15CCCC6C1.CS5(=O)=O |
CC(OCc1ccccc1)C(=O)N1CCN(c2nccs2)CC1 | 600969 | [C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O] | N13CCN6CC1.c17ccccc1.CC4C3=O.c16nccs1.O45.C57 |
COCC(O)CN(C)C(=O)NCCc1cn2ccccc2n1 | 1324260 | [C][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c18cn2ccccc2n1.C5C(O)C6.N36C.C34=O.C7C8.CO5.N47 |
CCCCNc1nc(-c2ccc(C)n(CC)c2=O)cs1 | 1249478 | [C][C][C][C][N][C][=N][C][Branch1][P][C][=C][C][=C][Branch1][C][C][N][Branch1][Ring1][C][C][C][Ring1][=Branch2][=O][=C][S][Ring1][#C] | c16ccc(C)n5c1=O.c14nc6cs1.CCCC3.N34.C5C |
CCCCCNC(=O)c1cc2cnn(CCC)c2nc1N | 1139961 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][C][=N][N][Branch1][Ring2][C][C][C][C][=Ring1][Branch2][N][=C][Ring1][N][N] | c15cc2cnn6c2nc1N.CCCCC4.C35=O.C6CC.N34 |
O=C(Nc1ccc2c(c1)OCCO2)Oc1ccccc1 | 45084 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc2c(c1)OCCO2.c15ccccc1.O=C34.N46.O35 |
CC(=O)Nc1cccc(C(=O)NCC(C)N2CCc3ccccc32)c1 | 1828776 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][Branch1] | N17CCc2ccccc21.c18cccc9c1.C6C7C.CC4=O.C59=O.N48.N56 |
CC1c2cc3c(cc2CCN1C(=O)c1cccc(F)c1)OCCCO3 | 114958 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][C][C][C][O][Ring2][Ring1][Branch1] | CC1c2cc3c(cc2CCN14)OCCCO3.c15cccc(F)c1.C45=O |
CC(CNC(=O)C1CCCN1C(=O)C1CC1)c1cccs1 | 1185865 | [C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][S][Ring1][Branch1] | C15CCCN13.c17cccs1.CC7C4.C25=O.C36=O.C16CC1.N24 |
O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCOCC1 | 35652 | [O][=C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][O][Ring1][#C][N][C][C][O][C][C][Ring1][=Branch1] | c16cccc5c1.c14ccc6o1.N13CCOCC1.C5(F)(F)F.O=C34 |
CCn1ccc(-c2nc3c4ccccc4ncn3n2)n1 | 64012 | [C][C][N][C][=C][C][Branch2][Ring1][Ring2][C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][#Branch2][N][=Ring1][=N][=N][Ring2][Ring1][C] | c16nc2c3ccccc3ncn2n1.n15ccc6n1.CC5 |
Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccco1 | 42262 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | Cc1c5cccc1Cl.c16ccco1.C2(=O)C4.C36=O.N25.N34 |
CCc1nn(C)c(CC)c1CN1CCc2ccc(F)cc2C1 | 1443174 | [C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][C][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O] | N13CCc2ccc(F)cc2C1.c14nn(C)c5c16.CC4.C5C.C36 |
CCOC(=O)CC1(C(=O)OCC)CCCCC1=O | 50534 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][Ring1][O][=O] | C167CCCCC1=O.C2(=O)C7.C36=O.CC4.O24.O35.C5C |
O=C(NC1CCCc2ccccc21)c1ccccc1F | 81351 | [O][=C][Branch1][S][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | N3C1CCCc2ccccc21.c14ccccc1F.O=C34 |
CNC(=O)c1ccc(CNC(=O)NCc2ccccn2)cc1 | 1654871 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c18ccc%10cc1.c19ccccn1.C38=O.C45=O.CN3.C6%10.N46.N57.C79 |
CN(C)c1nc(-c2ccccc2)ncc1C(=O)NCc1ccncc1 | 468448 | [C][N][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15nc8ncc16.c18ccccc1.c17ccncc1.CN5C.C36=O.N34.C47 |
COc1ccc(-c2cc(N(C)CCCCC#N)n[nH]2)cc1 | 1153487 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][Branch1][O][N][Branch1][C][C][C][C][C][C][C][#N][=N][NH1][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c13ccc6cc1.c16cc5n[nH]1.C4CCCC#N.N45C.CO3 |
COc1cccc(NC(=O)Nc2ccc(N3CCCC3=O)c(C)c2)c1 | 1784091 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Branch1][C][C][=C][Ring1][=N][=C][Ring2][Ring1][#Branch1] | c18ccc9c(C)c1.c16cccc7c1.N19CCCC1=O.C45=O.CO6.N47.N58 |
Cc1ccccc1CSc1nnc(Cc2c(C)[nH]c(=O)[nH]c2=O)o1 | 511436 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=N][N][=C][Branch1][P][C][C][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][O][Ring1][#C] | c16c(C)[nH]c(=O)[nH]c1=O.Cc1ccccc15.c17nnc4o1.C35.S37.C46 |
CCOC(=O)C1CC(=O)N(c2ccc(C)c(N)c2)C1 | 614347 | [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][N][=C][Ring1][Branch2][C][Ring1][=C] | c16ccc(C)c(N)c1.C15CC(=O)N6C1.C35=O.CC4.O34 |
CC(C)COC1CCN(C(=O)c2cccc(OCC(F)F)n2)C1 | 1356474 | [C][C][Branch1][C][C][C][O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O][C][Ring2][Ring1][C] | c18cccc6n1.C17CCN3C1.CC(C)C4.C5C(F)F.C38=O.O47.O56 |
C=CCn1c(C)nnc1SCC(=O)NC1CCCC(C)C1C | 926801 | [C][=C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C] | C14CCCC(C)C1C.n15c6nnc1C.C3C2=O.C=CC5.S36.N24 |
CNC(=O)c1ccc2nc(NC(=O)c3ccc(N)cc3)sc2c1 | 121854 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c17ccc2nc6sc2c1.c18ccc(N)cc1.C47=O.C58=O.CN4.N56 |
Cc1ccccc1S(=O)(=O)N(CCCO)C1CCCC1 | 1129913 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][O][C][C][C][C][C][Ring1][Branch1] | Cc1ccccc1S3(=O)=O.C14CCCC1.C2CCO.N234 |
CCNC(=O)COc1cccc(NC(=O)NCc2ccncc2)c1 | 590556 | [C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P] | c17cccc%10c1.c1%11ccncc1.C3(=O)C6.C45=O.CC8.N38.O67.N4%10.N59.C9%11 |
COc1ccccc1-n1nnnc1SCc1cccc(F)c1 | 1791485 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c12ccccc15.c14cccc(F)c1.n15nnnc16.CO2.S36.C34 |
CCc1ncc(C(=O)NC(C)c2ccc(Br)cc2)s1 | 688023 | [C][C][C][=N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Ring1][P] | c17ccc(Br)cc1.c16ncc5s1.C35=O.C47C.CC6.N34 |
COc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)cc1OC | 23283 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][=C][Ring1][=Branch2][N][Branch1][C][C][N][=Ring1][=C][C][=C][Ring2][Ring1][Ring2][O][C] | c16nc2c(=O)n(C)c(=O)nc-2n(C)n1.c14ccc6cc15.CO4.O5C |
Cc1nc(C)n(C2CCCN(C(=O)CCNS(C)(=O)=O)C2)n1 | 1089587 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#C][N][=Ring2][Ring1][Branch1] | Cc1nc(C)n6n1.C16CCCN3C1.C3(=O)CC4.S5(C)(=O)=O.N45 |
COc1ccc(C(N)C(=O)NCC(C)O)cc1C | 1261692 | [C][O][C][=C][C][=C][Branch1][S][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][=C][Ring1][#C][C] | c13ccc5cc1C.C5(N)C2=O.C4C(C)O.CO3.N24 |
CCCC(NC(=O)NCc1ccnc(OC)c1)c1ccccc1 | 517786 | [C][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccnc4c1.c17ccccc1.CCCC57.C23=O.N25.N36.C68.O4C |
COc1ccc(C(=O)CNC(=O)c2ccccc2OC)cc1C | 715037 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][Ring2][C] | c14ccc7cc1C.c18ccccc15.C7(=O)C6.C38=O.CO4.N36.O5C |
COc1ccc(Cn2nnnc2-c2ccc(C)c(N)c2)cc1 | 1852748 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c16ccc(C)c(N)c1.c13ccc5cc1.n14nnnc16.CO3.C45 |
N#CC(NC(=O)c1cccc(C(N)=O)c1)c1cccc(Cl)c1 | 939113 | [N][#C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14cccc5c1.c16cccc(Cl)c1.N#CC36.C24=O.C5(N)=O.N23 |
O=C(Cn1ccc2ccc(Cl)cc21)NCc1ccccc1 | 424537 | [O][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15ccc2ccc(Cl)cc21.c16ccccc1.O=C3C5.N34.C46 |
O=C(Nc1nc(-c2cccnc2)cs1)OCC(F)(F)F | 1851742 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][O][O][C][C][Branch1][C][F][Branch1][C][F][F] | c16nc7cs1.c17cccnc1.C5C(F)(F)F.O=C34.N46.O35 |
CCCNC(=O)c1cccc(NCC(=O)Nc2ccc(C)cc2)c1 | 897671 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | c19cccc7c1.c18ccc(C)cc1.C6C4=O.CCC5.C39=O.N35.N67.N48 |
CN(CCc1ccccc1)C(=O)Cc1cn2ccsc2n1 | 1067033 | [C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2] | c15cn2ccsc2n1.c16ccccc1.C3(=O)C5.CN34.C4C6 |
CC1CN(C(=O)C2COc3ccccc3O2)c2ccccc2S1 | 1305775 | [C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][=Branch1] | CC1CN4c2ccccc2S1.C15COc2ccccc2O1.C45=O |
Cc1ccc(N2CC(C(=O)NCC(C)C)CC2=O)cc1 | 7381 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1] | Cc1ccc6cc1.N16CC5CC1=O.C4C(C)C.C35=O.N34 |
O=C(Cn1ncc2ccccc2c1=O)N1CCCC1c1n[nH]c(=O)[nH]1 | 1413667 | [O][=C][Branch1][P][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][C][C][Ring1][Branch1][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1] | n14ncc2ccccc2c1=O.N13CCCC15.c15n[nH]c(=O)[nH]1.O=C3C4 |
Cc1ccc(OCC(=O)Nc2ccnn2Cc2ccco2)cc1 | 401969 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc5cc1.c16ccnn17.c18ccco1.C4C3=O.O45.N36.C78 |
Oc1c(Cl)cc(NCc2ccccn2)cc1Cl | 1265536 | [O][C][=C][Branch1][C][Cl][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C][Cl] | Oc1c(Cl)cc4cc1Cl.c15ccccn1.N34.C35 |
Cc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(C)c1 | 39808 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | S4(=O)(=O)c1ccc2c(c1)oc(=O)n2C.Cc1cc(C)c5c(C)c1.N45 |
CC1(C)C2CCC1(C)C(NC(=O)NCc1nnc3ccccn13)C2 | 586503 | [C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Branch1] | CC1(C)C2CCC1(C)C7C2.c18nnc2ccccn12.C45=O.N47.N56.C68 |
CN(CC(=O)Nc1ccccc1-c1cccs1)S(C)(=O)=O | 1828933 | [C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccccc16.c16cccs1.C3C2=O.S4(C)(=O)=O.CN34.N25 |
Cc1noc(CCNC(=O)Nc2cnn(CC(F)F)c2)n1 | 1177632 | [C][C][=N][O][C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Ring1][=Branch2][=N][Ring2][Ring1][Ring2] | Cc1noc8n1.c16cnn7c1.C7C(F)F.C8C5.C34=O.N35.N46 |
CNC(=O)Nc1ccc(NC(=O)c2scnc2C(C)(C)C)cc1 | 1108839 | [C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C] | c16ccc7cc1.c18scnc19.C9(C)(C)C.C34=O.C58=O.CN3.N46.N57 |
CCOCCCOC(=O)c1cccc2c1ccn2C | 1174269 | [C][C][O][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C] | c17cccc2c1ccn2C.C5CC6.C37=O.CC4.O45.O36 |
CN(C)c1ccccc1-c1cccc2nc(N)nn12 | 1253449 | [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][C][Branch1][C][N][=N][N][Ring1][#Branch2][Ring1][=Branch1] | c14cccc2nc(N)nn12.c13ccccc14.CN3C |
O=C(CSc1nc2ccccc2[nH]1)NC1CCCC1 | 14285 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C][C][C][Ring1][Branch1] | c16nc2ccccc2[nH]1.C15CCCC1.O=C3C4.S46.N35 |
CC(NC(=O)CSc1nc(-c2ccccc2F)n[nH]1)c1ccco1 | 1781332 | [C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][NH1][Ring1][N][C][=C][C][=C][O][Ring1][Branch1] | c18ccccc1F.c17nc8n[nH]1.c16ccco1.C3(=O)C5.CC46.N34.S57 |
NC(=O)c1ccccc1CSc1ccccc1N | 305340 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | c13ccccc14.c15ccccc1N.NC3=O.C24.S25 |
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