135406772
  -OEChem-06302402122D

 29 30  0     0  0  0  0  0  0999 V2000
    4.6660   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135406772

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
352

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAiBmAAxyILAAgCoAifyfACCAAEkAgAJiAEwZMgIIDqA3ZGEYYhklACIyceYmQKOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4-oxo-3H-quinazolin-2-yl)butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-oxo-3H-quinazolin-2-yl)butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4-oxo-3<I>H</I>-quinazolin-2-yl)butanoic acid

> <PUBCHEM_IUPAC_NAME>
4-(4-oxo-3H-quinazolin-2-yl)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-oxidanylidene-3H-quinazolin-2-yl)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4-keto-3H-quinazolin-2-yl)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12N2O3/c15-11(16)7-3-6-10-13-9-5-2-1-4-8(9)12(17)14-10/h1-2,4-5H,3,6-7H2,(H,15,16)(H,13,14,17)

> <PUBCHEM_IUPAC_INCHIKEY>
IWUFDMAFCDCNMQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
232.08479225

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
232.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)NC(=N2)CCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)NC(=N2)CCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
78.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.08479225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
10  11  8
10  12  8
10  13  8
11  14  8
13  16  8
14  17  8
16  17  8
4  12  8
4  8  8
5  11  8
5  8  8

$$$$
