54694096
  -OEChem-04232416392D

 57 60  0     0  0  0  0  0  0999 V2000
    4.6660    2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7561    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7561    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6622    1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6622    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -1.0310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -1.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -0.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    1.9871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    1.9964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    1.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -2.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521   -3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -2.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -0.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    3.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    3.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    2.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7490    0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7490    3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1979    1.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1979    2.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 49  1  0  0  0  0
  2 18  2  0  0  0  0
  3 22  2  0  0  0  0
  4 24  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 50  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 23  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  2  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54694096

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
901

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwQIEAAAAAAACBAAAAHgAYCAAADQzBmAQzwINiAgCoAidydACCAAEkIgAbqAEYZMgIJDqI3ZGEcYhkhgCI2ceYyCCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-1-isobutyl-N-(2-methyl-4-oxo-quinazolin-3-yl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-N-(2-methyl-4-oxo-3-quinazolinyl)-1-(2-methylpropyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-<I>N</I>-(2-methyl-4-oxoquinazolin-3-yl)-1-(2-methylpropyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-N-(2-methyl-4-oxoquinazolin-3-yl)-1-(2-methylpropyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-methyl-4-oxidanylidene-quinazolin-3-yl)-1-(2-methylpropyl)-4-oxidanyl-2-oxidanylidene-5,6,7,8-tetrahydroquinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-1-isobutyl-2-keto-N-(4-keto-2-methyl-quinazolin-3-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N4O4/c1-13(2)12-26-18-11-7-5-9-16(18)20(28)19(23(26)31)21(29)25-27-14(3)24-17-10-6-4-8-15(17)22(27)30/h4,6,8,10,13,28H,5,7,9,11-12H2,1-3H3,(H,25,29)

> <PUBCHEM_IUPAC_INCHIKEY>
PLUCTAKCMVOIKC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
422.19540532

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
422.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=CC=CC=C2C(=O)N1NC(=O)C3=C(C4=C(CCCC4)N(C3=O)CC(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=CC=CC=C2C(=O)N1NC(=O)C3=C(C4=C(CCCC4)N(C3=O)CC(C)C)O

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.19540532

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  8
16  19  8
18  19  8
24  25  8
25  26  8
25  28  8
26  29  8
28  30  8
29  31  8
30  31  8
5  18  8
5  9  8
7  23  8
7  24  8
8  23  8
8  26  8
9  11  8

$$$$