SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(Cc1ccon1)Nc1sc2c(c1C(=O)NC1CC1)CCC2 | 1074642 | [O][=C][Branch1][=Branch2][C][C][C][=C][O][N][=Ring1][Branch1][N][C][S][C][=C][Branch1][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][C][Ring1][N] | c15sc2c(c17)CCC2.c18ccon1.O=C3C8.C47=O.C16CC1.N35.N46 |
COCCCN1C(=O)CCC1(C)C(=O)NC1CCCC1 | 348016 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | N16C(=O)CCC15C.C14CCCC1.C3CC6.C25=O.CO3.N24 |
COc1ccc(NC(=O)CCc2ccsc2)cc1S(N)(=O)=O | 358652 | [C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][S][S][Branch1][C][N][=Branch1][C][=O][=O] | c14ccc5cc1S(N)(=O)=O.C3(=O)CC6.c16ccsc1.CO4.N35 |
CN(Cc1ccccn1)C(=O)NCCCn1cccn1 | 1846301 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1] | c17ccccn1.n16cccn1.C5CC6.CN24.C23=O.C47.N35 |
NC(=O)NCc1ccc(NC(=O)c2csnn2)cc1 | 685252 | [N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][=C][Ring1][=C] | c18ccc6cc1.c17csnn1.NC3=O.C47=O.N35.C58.N46 |
CCC(C)C(=O)NCc1cc(OC)c(OC)c(OC)c1 | 356396 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N] | c17cc3c4c5c1.CCC(C)C2=O.N26.C67.O3C.O4C.O5C |
CNC(=O)c1cc(N(C)CC(O)COC)ccn1 | 571678 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=N][Ring1][=C] | c16cc5ccn1.C4C(O)C3.C26=O.N45C.CN2.O3C |
C=CCNC(=O)CCC(O)c1ccc(C(C)C)cc1 | 1662844 | [C][=C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2] | C2(=O)CCC4O.c14ccc5cc1.C=CC3.C5(C)C.N23 |
O=C(NCc1ccccc1Cn1cccn1)C1CCCO1 | 402501 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][C][C][C][C][O][Ring1][Branch1] | c16ccccc17.n15cccn1.C14CCCO1.O=C24.N23.C36.C57 |
COCCN(C)C(=O)Nc1cc(OC)c(OC)cc1Br | 676549 | [C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Br] | c18cc5c6cc1Br.C4C7.N27C.C23=O.CO4.N38.O5C.O6C |
Cc1ccc(C)c(NC(=O)c2cncc(Br)c2)c1 | 1587056 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][P] | Cc1ccc(C)c4c1.c15cncc(Br)c1.C35=O.N34 |
COCc1nn(CCNC(=O)C2CCCC2)c(=O)o1 | 1484314 | [C][O][C][C][=N][N][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][Ring1][S] | c18nn7c(=O)o1.C16CCCC1.C7C5.C36=O.CO4.C48.N35 |
CCOC(=O)C(O)(c1cc(Cl)ccc1O)C(F)(F)F | 1100615 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][F][Branch1][C][F][F] | C2(=O)C4(O)C(F)(F)F.c14cc(Cl)ccc1O.CC3.O23 |
CCCC1CN(C(=O)CCCOc2cccc(F)c2)CCO1 | 1908040 | [C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][O][Ring2][Ring1][Ring1] | C16CN3CCO1.c15cccc(F)c1.C3(=O)CCC4.CCC6.O45 |
Cc1ccc(NC(=O)Cn2ccc3c(=O)[nH]ccc32)c(C)c1 | 449190 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][C][=Branch1][C][=O][NH1][C][=C][C][=Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | n16ccc2c(=O)[nH]ccc21.Cc1ccc5c(C)c1.C4(=O)C6.N45 |
O=C(NCc1cccc(Cn2cccn2)c1)Nc1ccc2[nH]ccc2c1 | 941786 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][N][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16ccc2[nH]ccc2c1.c18cccc9c1.n17cccn1.O=C34.N35.C58.C79.N46 |
CSc1ccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)cc1 | 259084 | [C][S][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][=C][Ring2][Ring1][Ring1] | c17ccc5cc1.C16CCCN4C1.S4(C)(=O)=O.C36=O.CS7.N35 |
Cc1cc(Nc2cncnc2)n(-c2cccc(Cl)c2)n1 | 1723529 | [C][C][C][=C][Branch1][#Branch2][N][C][=C][N][=C][N][=C][Ring1][=Branch1][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=Ring2][Ring1][Ring1] | Cc1cc3n5n1.c15cccc(Cl)c1.c14cncnc1.N34 |
O=c1c2cc3c(cc2nnn1Cc1ccc(Cl)cc1)OCCO3 | 433724 | [O][=C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][=Branch1][N][=N][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][C][O][Ring2][Ring1][Ring1] | O=c1c2cc3c(cc2nnn14)OCCO3.c15ccc(Cl)cc1.C45 |
Cc1c(C)c(C)c(C(=O)OCc2nnc(C3CC3)o2)c(C)c1C | 852992 | [C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Branch1][C] | Cc1c(C)c(C)c6c(C)c1C.c17nnc8o1.C46=O.C18CC1.O45.C57 |
Cc1ccc(C)c(C(C#N)CCC(=O)N2CCCC2)c1 | 1124700 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][C][Branch1][Ring1][C][#N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | Cc1ccc(C)c4c1.C4(C#N)CCC3=O.N13CCCC1 |
CCCOC(=O)c1ccc(NCC(=O)NC)cc1 | 211037 | [C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][=Branch1][C][=O][N][C][C][=C][Ring1][N] | c17ccc6cc1.C5C3=O.CCC4.C27=O.O24.N56.N3C |
Cc1ccc(-c2noc(-c3cccc(OC(C)C)c3)n2)nn1 | 1412148 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][O][C][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2][=N][Ring1][#C][N][=N][Ring2][Ring1][Branch1] | Cc1ccc6nn1.c17cccc5c1.c16noc7n1.C4(C)C.O45 |
Cn1nc(C(F)(F)F)c(Cl)c1C(=O)NC(C)(C)C | 62616 | [C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | Cn1nc5c(Cl)c14.C5(F)(F)F.C3(C)(C)C.C24=O.N23 |
CCn1c(=O)[nH]c(=O)c2cc(C(=O)N3CCc4ccccc43)cnc21 | 1611425 | [C][C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][N][=C][Ring1][P][Ring2][Ring1][#Branch1] | n17c(=O)[nH]c(=O)c2cc6cnc21.N15CCc2ccccc21.C56=O.CC7 |
COc1cccc(C2CCCN2C(=O)COc2ccccc2)c1 | 751739 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c15cccc7c1.C17CCCN13.c16ccccc1.C3(=O)C4.CO5.O46 |
COC(=O)C(O)c1c(OC)cc(C)c(Cl)c1C | 1114417 | [C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch2][C] | c14c3cc(C)c(Cl)c1C.C2(=O)C4O.CO2.O3C |
CCCCNC(=O)CS(=O)(=O)c1ccc(C(F)(F)F)cn1 | 635544 | [C][C][C][C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2] | C2(=O)CS(=O)(=O)c1ccc4cn1.CCCC3.C4(F)(F)F.N23 |
Cc1n[nH]c(=O)nc1Nc1cccc(C(F)(F)F)c1 | 1585407 | [C][C][=N][NH1][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | Cc1n[nH]c(=O)nc12.c13cccc4c1.C4(F)(F)F.N23 |
Cc1ccc(NCCNC(=O)c2cc3ccccc3oc2=O)nn1 | 508065 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][N][=N][Ring2][Ring1][#Branch1] | c18cc2ccccc2oc1=O.Cc1ccc7nn1.C5C6.C48=O.N57.N46 |
O=C(NCc1ccc(-n2cccn2)cc1)NCc1cccs1 | 444294 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][C][=C][C][=C][S][Ring1][Branch1] | c18ccc9cc1.n19cccn1.c17cccs1.O=C34.N35.C58.N46.C67 |
O=C(Nc1nc(-c2ccco2)cs1)c1ccc(-n2cccn2)nn1 | 961272 | [O][=C][Branch2][Ring1][C][N][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][S][Ring1][#Branch2][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=N][Ring1][O] | c15ccc6nn1.c14nc7cs1.c17ccco1.n16cccn1.O=C35.N34 |
Cc1cc(=O)[nH]c(SCc2cc(=O)c3ccccc3[nH]2)n1 | 341595 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Ring2][S][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][=N][Ring2][Ring1][Ring2] | c15cc(=O)c2ccccc2[nH]1.Cc1cc(=O)[nH]c6n1.S46.C45 |
CCN(CC(=O)c1ccc(O)cc1)CC(F)(F)F | 576456 | [C][C][N][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Branch1][C][F][Branch1][C][F][F] | c15ccc(O)cc1.C4C(F)(F)F.C3C5=O.N234.CC2 |
Cc1c(C(=O)NC2(C)CCOCC2)cnn1-c1ccncc1 | 1319305 | [C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][O][C][C][Ring1][#Branch1][C][=N][N][Ring1][#C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1c5cnn16.C14(C)CCOCC1.c16ccncc1.C35=O.N34 |
Cc1cccc(NC(=O)CCSc2nnc(C(C)(C)C)n2N)c1 | 1622018 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][S][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][N][=C][Ring2][Ring1][=Branch1] | Cc1cccc5c1.c17nnc6n1N.C3(=O)CC4.C6(C)(C)C.N35.S47 |
Cc1ccccc1-n1nc(C(=O)NCCCN2CCOCC2)nc1C | 456077 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][P][C] | Cc1ccccc17.n17nc6nc1C.N15CCOCC1.C4CC5.C36=O.N34 |
COCCNc1c(-c2ccc(O)cc2)nc2cccc(C)n12 | 99436 | [C][O][C][C][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][C][=C][C][=C][Branch1][C][C][N][Ring1][P][Ring1][#Branch1] | c15c6nc2cccc(C)n12.c16ccc(O)cc1.C3C4.CO3.N45 |
CC(C)OCCC(=O)Nc1cc(Cl)ccc1O | 1685333 | [C][C][Branch1][C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O] | c15cc(Cl)ccc1O.C4CC2=O.CC3C.O34.N25 |
O=C(NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccoc1 | 533911 | [O][=C][Branch2][Ring1][#C][N][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][C][Ring1][S][C][C][=C][O][C][=Ring1][Branch1] | C15CCN4CC1.c14ccc7cn1.c16ccoc1.C7(F)(F)F.O=C36.N35 |
O=C(CSc1nc2ncccc2[nH]1)Nc1ccccc1F | 1772119 | [O][=C][Branch1][S][C][S][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16nc2ncccc2[nH]1.c15ccccc1F.O=C3C4.S46.N35 |
CCCOc1ccccc1Cn1c(=O)oc(=O)c2ccccc21 | 125735 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] | n15c(=O)oc(=O)c2ccccc21.c14ccccc16.CCC3.O34.C56 |
NC(=O)C1CCN(S(=O)(=O)c2cncc(Cl)c2)CC1 | 1464255 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][S] | S3(=O)(=O)c1cncc(Cl)c1.C14CCN3CC1.NC4=O |
Cc1nc(NCc2ccco2)sc1C(=O)NCc1ccncc1 | 598746 | [C][C][N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][S][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1nc6sc17.c19ccncc1.c18ccco1.C37=O.N46.C48.N35.C59 |
Cc1nc(C(C)(C)NCc2cccc(F)c2F)sc1C | 1133006 | [C][C][N][=C][Branch2][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][S][C][=Ring2][Ring1][C][C] | c16cccc(F)c1F.Cc1nc5sc1C.C35(C)C.N34.C46 |
O=C1OCCN1CCSc1nc2ccccc2[nH]1 | 405082 | [O][=C][O][C][C][N][Ring1][Branch1][C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c15nc2ccccc2[nH]1.O=C1OCCN14.C4C3.S35 |
Cc1ccsc1CNC(=O)Cn1c(=O)sc2ccccc21 | 1214301 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n15c(=O)sc2ccccc21.Cc1ccsc16.C3(=O)C5.C46.N34 |
C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccco3)o2)c1C | 57958 | [C][=C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C] | n16c(C)cc5c1C.c17nnc8o1.c18ccco1.C5(=O)C4.C=CC6.S47 |
Cc1nn(C)c(C)c1Cc1ccc(NC(=O)C(C)C)cc1 | 36679 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N] | Cc1nn(C)c(C)c14.c15ccc3cc1.C2(=O)C(C)C.C45.N23 |
Cc1ncc(CNC(=O)Cn2nc(C)c3ccccc3c2=O)s1 | 1571669 | [C][C][=N][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][S][Ring2][Ring1][=Branch1] | n16nc(C)c2ccccc2c1=O.Cc1ncc7s1.C4(=O)C6.C57.N45 |
CC(NC(=O)Cc1ccc2c(c1)CCO2)c1nc2c(s1)CCCC2 | 1690262 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] | c16ccc2c(c1)CCO2.c15nc2c(s1)CCCC2.C3(=O)C6.CC45.N34 |
CC(=O)Oc1ccc(C(=O)Nc2nc(C)cc(C)n2)cc1 | 60508 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=C][Ring1][P] | c16nc(C)cc(C)n1.c15ccc7cc1.CC3=O.C47=O.O35.N46 |
CCC(=O)Nc1ccc(SCc2cccnc2)cc1 | 1801511 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=C] | c15ccc7cc1.c16cccnc1.CCC3=O.N35.S47.C46 |
CC(C)Cn1ccc2cc(NC(=O)NC(C)(CO)CO)ccc21 | 1482057 | [C][C][Branch1][C][C][C][N][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][O][C][O][=C][C][=C][Ring1][S][Ring2][Ring1][Ring1] | n17ccc2cc6ccc21.C5(C)(CO)CO.CC(C)C7.C34=O.N36.N45 |
CCOc1cc(-c2ncc(CO)s2)ccc1OC | 838105 | [C][C][O][C][=C][C][Branch1][N][C][=N][C][=C][Branch1][Ring1][C][O][S][Ring1][#Branch1][=C][C][=C][Ring1][=N][O][C] | c14cc7ccc15.c17ncc6s1.CC3.O34.C6O.O5C |
Cc1nn(C)c(C)c1CC(=O)Nc1ccc[nH]c1=O | 1697581 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O] | Cc1nn(C)c(C)c14.c13ccc[nH]c1=O.C4C2=O.N23 |
Cc1cccc(N(CCC(N)=O)CC(=O)N(C)c2ccccc2)c1 | 1125790 | [C][C][=C][C][=C][C][Branch2][Ring1][N][N][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | Cc1cccc6c1.c17ccccc1.C4CC(N)=O.C5C3=O.N456.N37C |
C=C(C)CN(CC)C(=O)c1cccnc1OCC(F)F | 1347081 | [C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F] | c17cccnc14.C=C(C)C5.C3C(F)F.N256.C27=O.C6C.O34 |
CCNC(=O)c1ccc(CNC(=O)NC2CCCCCC2)cc1 | 634910 | [C][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][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c19ccc%10cc1.C18CCCCCC1.C39=O.C45=O.CC6.N36.C7%10.N47.N58 |
Cc1cccc(C(O)c2cc(F)c3c(c2)CCC(=O)N3)c1 | 799997 | [C][C][=C][C][=C][C][Branch2][Ring1][O][C][Branch1][C][O][C][=C][C][Branch1][C][F][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | c15cc(F)c2c(c1)CCC(=O)N2.Cc1cccc4c1.C45O |
CCC(CC)NC(=O)NCc1ccc(OC)c(O)c1 | 1648772 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2] | c17ccc4c(O)c1.CCC5CC.C23=O.N25.N36.C67.O4C |
CCc1ocnc1C(=O)Nc1nc(-c2ccc3c(c2)COC3)cs1 | 1900303 | [C][C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][=C][S][Ring1][=C] | c18ccc2c(c1)COC2.c17ocnc16.c15nc8cs1.C46=O.CC7.N45 |
CCOC(=O)C(N)Cc1cc(C)c(Cl)cc1O | 1110226 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][N][C][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][O] | c14cc(C)c(Cl)cc1O.C2(=O)C(N)C4.CC3.O23 |
CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccc(C)o2)cc1 | 76596 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc(S5(=O)=O)cc1.c17ccc(C)o1.CC3=O.N45C.N36.C47 |
FC(F)(F)c1cccc(-n2nc(C3CC3)nc2CC2CCOC2)c1 | 1506248 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][Branch2][C][C][C][C][O][C][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | c16cccc7c1.n17nc8nc14.C15CCOC1.FC6(F)F.C18CC1.C45 |
Cc1noc(-c2ccc(C(=O)Nc3ncc(C(N)=O)s3)cc2)n1 | 1544356 | [C][C][=N][O][C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][Ring1][Branch2][C][=C][Ring1][P][=N][Ring2][Ring1][=Branch1] | c18ccc7cc1.Cc1noc8n1.c15ncc6s1.C47=O.C6(N)=O.N45 |
Cc1cccc(-c2noc(C(=O)NCc3ccco3)c2N)c1 | 1133631 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=N][O][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][N][=C][Ring2][Ring1][Branch1] | Cc1cccc8c1.c18noc6c1N.c17ccco1.C46=O.N45.C57 |
CCCOc1c(C(=O)OC)sc2ccc(NC(=O)NC)cc12 | 865717 | [C][C][C][O][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][S][C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][N][C][C][=C][Ring2][Ring1][C][Ring1][O] | c17c9sc2ccc8cc12.CCC6.C39=O.C45=O.O67.O3C.N48.N5C |
NC(=O)c1cccc(OC(=O)C2CC2c2ccccc2Cl)c1 | 1709382 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][Ring1] | c16cccc4c1.c17ccccc1Cl.C15CC17.NC6=O.C35=O.O34 |
CNc1ccc(N(C)S(=O)(=O)N(C)C)cc1Cl | 1118364 | [C][N][C][=C][C][=C][Branch1][P][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][=C][Cl] | c12ccc3cc1Cl.N3(C)S(=O)(=O)N(C)C.CN2 |
CCCCN(C)C(=O)Nc1cccc(OCC(=O)N(C)C)c1 | 1706191 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][N][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][=N] | c18cccc6c1.CCCC7.C5C4=O.N27C.C23=O.N4(C)C.N38.O56 |
N#Cc1ccc(COC(=O)Cc2ccc(F)cc2)cc1 | 119395 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | N#Cc1ccc5cc1.c16ccc(F)cc1.C3(=O)C6.C45.O34 |
CCOC(C)C(=O)N(C)CC(=O)Nc1cccc(Cl)c1 | 1001494 | [C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c17cccc(Cl)c1.C5(C)C2=O.C6C3=O.N26C.CC4.O45.N37 |
COC(=O)C=C(C)c1cncc(-c2ccccc2OC)c1 | 1252042 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][N][=C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][=C] | C=5(C)c1cncc6c1.c16ccccc14.C3(=O)C=5.CO3.O4C |
CC(C)(NC(=O)c1ccc(-n2ccnn2)cc1)c1nccs1 | 1354433 | [C][C][Branch1][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=N][C][=C][S][Ring1][Branch1] | c15ccc7cc1.n17ccnn1.c16nccs1.CC46C.C35=O.N34 |
COCCN(CC(C)C)c1ccc(F)cc1C(C)O | 568716 | [C][O][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][O] | c15ccc(F)cc16.C4C(C)C.C2C3.N345.C6(C)O.CO2 |
C=CCNC(=O)CSc1ncc(-c2ccccc2)o1 | 803489 | [C][=C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] | c16ncc7o1.c17ccccc1.C3(=O)C5.C=CC4.N34.S56 |
CCC(C)Sc1ccc(NCc2nnc(C3CCC3)o2)c(C)c1 | 1902596 | [C][C][C][Branch1][C][C][S][C][=C][C][=C][Branch2][Ring1][C][N][C][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][O][Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][C] | c18ccc6c(C)c1.c17nnc9o1.CCC5C.C19CCC1.S58.N46.C47 |
CCn1nnnc1SCC(=O)Nc1cccc(Cl)c1 | 27606 | [C][C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14cccc(Cl)c1.n15nnnc16.C3C2=O.CC5.S36.N24 |
CCC(C)NC(=O)CCC(O)c1cc(F)ccc1OC | 709018 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C] | c15cc(F)ccc13.C2(=O)CCC5O.CCC4C.N24.O3C |
CS(=O)(=O)N1CC(C(=O)Nc2ccc(Cl)cc2)C1 | 1866338 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=C] | c15ccc(Cl)cc1.N14CC6C1.CS4(=O)=O.C36=O.N35 |
Cc1cnc2n(c1=O)CC(C(=O)NCc1ccco1)CS2 | 1398762 | [C][C][=C][N][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][S][Ring1][P] | Cc1cnc2n(c1=O)CC5CS2.c16ccco1.C35=O.N34.C46 |
CS(=O)(=O)Nc1cccc(Br)c1 | 19363 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c13cccc(Br)c1.CS2(=O)=O.N23 |
NC(=O)c1c(NC(=O)COC(=O)c2ccco2)sc2c1CCC2 | 122251 | [N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][C][=C][Ring1][P][C][C][C][Ring1][Branch1] | c18c6sc2c1CCC2.c17ccco1.C4(=O)C5.NC8=O.C37=O.N46.O35 |
CCC(C)C(=O)N1CCCC(C(=O)N2CCCC2(C)C)C1 | 1152836 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][Ring1][#C] | N13CCCC5C1.N14CCCC1(C)C.CCC(C)C3=O.C45=O |
CS(=O)(=O)NC1CCN(C(=O)c2cccc3cn[nH]c23)CC1 | 1825813 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][P] | c17cccc2cn[nH]c12.C16CCN4CC1.CS5(=O)=O.C47=O.N56 |
CC(C)C(CC#N)OC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1 | 1022827 | [C][C][Branch1][C][C][C][Branch1][Ring2][C][C][#N][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][#C] | c17ccc2c(c1)OCO2.CC(C)C5CC#N.C16CC(=O)N7C1.C46=O.O45 |
Cc1noc(C)c1CCC(=O)N1CCCCCC1c1cccn1C | 1826931 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][N][Ring1][Branch1][C] | N12CCCCCC14.Cc1noc(C)c13.c14cccn1C.C3CC2=O |
CCNC(=O)c1cc(=O)c2cc(CC)cc(N)c2o1 | 1132591 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][C][=C][C][Branch1][C][N][=C][Ring1][=Branch2][O][Ring1][=C] | c15cc(=O)c2cc6cc(N)c2o1.C35=O.CC4.N34.C6C |
Cn1cc(-c2ccnc(NCc3ccc4c(c3)OCCCO4)n2)cn1 | 365876 | [C][N][C][=C][Branch2][Ring1][S][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][=N][Ring2][Ring1][Ring1][C][=N][Ring2][Ring1][Branch2] | c17ccc2c(c1)OCCCO2.c18ccnc6n1.Cn1cc8cn1.N56.C57 |
CCOC(=O)Cc1ccc(-c2nn3cnnc3s2)cc1Cl | 1645513 | [C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=N][C][=N][N][C][=N][N][=C][Ring1][Branch1][S][Ring1][Branch2][C][=C][Ring1][=C][Cl] | c16ccc7cc1Cl.c17nn2cnnc2s1.C4(=O)C6.CC5.O45 |
O=C(CCC1CCOCC1)N1CCc2ccc(Cl)cc2C1 | 1387376 | [O][=C][Branch1][O][C][C][C][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O] | N13CCc2ccc(Cl)cc2C1.C14CCOCC1.O=C3CC4 |
COc1ccc(-c2nc(C)sc2Cc2nnc(N)o2)cc1OC | 388685 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][=N][N][=C][Branch1][C][N][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | c13ccc7cc14.c17nc(C)sc15.c16nnc(N)o1.CO3.C56.O4C |
CCCCC(NC(=O)c1ccncc1F)c1ccc(OC)cc1 | 1182075 | [C][C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c15ccncc1F.c16ccc3cc1.CCCCC46.C25=O.N24.O3C |
CCCn1c(SC(C)C(=O)c2ccc(CC)cc2)n[nH]c1=O | 157278 | [C][C][C][N][C][Branch2][Ring1][=Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][=N][NH1][C][Ring2][Ring1][C][=O] | n15c7n[nH]c1=O.c14ccc6cc1.C3(C)C4=O.CCC5.S37.C6C |
CN(CCC(F)(F)F)C(=O)CSc1ccc(C(F)(F)F)cn1 | 1571357 | [C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2] | c16ccc5cn1.C3CC(F)(F)F.C2(=O)C4.C5(F)(F)F.CN23.S46 |
CCCCn1ncc(NC(=O)Nc2cc(F)ccc2OC)c1C | 1918999 | [C][C][C][C][N][N][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][C][C] | c17cc(F)ccc15.n18ncc6c1C.CCCC8.C34=O.N36.N47.O5C |
Cn1nc(-c2ccc(Cl)cc2Cl)cc(CO)c1=O | 1243774 | [C][N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Branch1][Ring1][C][O][C][Ring1][S][=O] | Cn1nc4cc3c1=O.c14ccc(Cl)cc1Cl.C3O |
CCc1nnc2n1CCN(C(=O)c1cc(Cl)c[nH]1)C2 | 936079 | [C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1][C][Ring1][=C] | c15nnc2n1CCN3C2.c14cc(Cl)c[nH]1.C34=O.CC5 |
COc1ccc(NC(=O)CCc2ccccc2F)cc1OC | 1617944 | [C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][C][O][C] | c14ccc6cc15.c17ccccc1F.C3(=O)CC7.CO4.N36.O5C |
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