1116163
  -OEChem-05251301262D

 40 42  0     0  0  0  0  0  0999 V2000
    3.7320    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    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 22  1  0  0  0  0
  2 22  2  0  0  0  0
  3  9  2  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1116163

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQAAAAADAil2AKzwIMABAisAidydACCAAElAhAJiAEQZMgIIDrA3ZGEIYhghADIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O-ethyl (4-oxo-3-phenyl-quinazolin-2-yl)methylsulfanylmethanethioate

> <PUBCHEM_IUPAC_CAS_NAME>
[(4-oxo-3-phenyl-2-quinazolinyl)methylthio]methanethioic acid O-ethyl ester

> <PUBCHEM_IUPAC_NAME>
O-ethyl (4-oxo-3-phenylquinazolin-2-yl)methylsulfanylmethanethioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O-ethyl (4-oxidanylidene-3-phenyl-quinazolin-2-yl)methylsulfanylmethanethioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(4-keto-3-phenyl-quinazolin-2-yl)methylthio]methanethioic acid O-ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N2O2S2/c1-2-22-18(23)24-12-16-19-15-11-7-6-10-14(15)17(21)20(16)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
SGUXUBCLUVUYBZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
356.06532

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
356.46184

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=S)SCC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=S)SCC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
99.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.06532

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  8
11  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  18  8
19  21  8
20  21  8
5  7  8
5  9  8
6  10  8
6  7  8
8  10  8
8  13  8
8  9  8

$$$$