3235919
  -OEChem-05072400302D

 44 46  0     0  0  0  0  0  0999 V2000
    6.3981   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  4 17  2  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3235919

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
604

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQYAAAADAil2AKzyIJiBAioAiXSfACCEAFkAhAbqAEAZMgIIDqA3ZGGIYhggAAIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-(3-benzamido-4-oxo-quinazolin-2-yl)sulfanylacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(3-benzamido-4-oxo-2-quinazolinyl)thio]acetic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-(3-benzamido-4-oxoquinazolin-2-yl)sulfanylacetate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-(3-benzamido-4-oxoquinazolin-2-yl)sulfanylacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-(3-benzamido-4-oxidanylidene-quinazolin-2-yl)sulfanylethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(3-benzamido-4-keto-quinazolin-2-yl)thio]acetic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17N3O4S/c1-2-26-16(23)12-27-19-20-15-11-7-6-10-14(15)18(25)22(19)21-17(24)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
GXHANYWIDKNDGN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
383.09397721

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
383.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CSC1=NC2=CC=CC=C2C(=O)N1NC(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CSC1=NC2=CC=CC=C2C(=O)N1NC(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.09397721

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  14  8
13  15  8
14  16  8
15  16  8
18  20  8
18  21  8
20  23  8
21  24  8
23  25  8
24  25  8
6  11  8
6  12  8
8  10  8
8  12  8
9  10  8
9  11  8
9  13  8

$$$$