31535471
  -OEChem-05112403272D

 45 47  0     0  0  0  0  0  0999 V2000
    6.3981   -1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7500    0.0000 C   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
    7.2641   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7500    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
    5.5321    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    5.2869    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 10  2  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 19  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31535471

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
554

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgQAAAAADAjh2gY/yZMIFAioAjX3fACC0CF1CjAJ2Dk4bNgIJvrg/ZmGMYhmxgHI6ceYmQKOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 6-(4-oxo-3-propyl-quinazolin-2-yl)sulfanylpyridine-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(4-oxo-3-propyl-2-quinazolinyl)thio]-3-pyridinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 6-(4-oxo-3-propylquinazolin-2-yl)sulfanylpyridine-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 6-(4-oxo-3-propylquinazolin-2-yl)sulfanylpyridine-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 6-(4-oxidanylidene-3-propyl-quinazolin-2-yl)sulfanylpyridine-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(4-keto-3-propyl-quinazolin-2-yl)thio]nicotinic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N3O3S/c1-3-11-22-17(23)14-7-5-6-8-15(14)21-19(22)26-16-10-9-13(12-20-16)18(24)25-4-2/h5-10,12H,3-4,11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IDESWHLMFTZANJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
369.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
369.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1C(=O)C2=CC=CC=C2N=C1SC3=NC=C(C=C3)C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1C(=O)C2=CC=CC=C2N=C1SC3=NC=C(C=C3)C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
97.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.11471265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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
11  13  8
11  15  8
13  16  8
15  17  8
16  18  8
17  18  8
19  20  8
20  22  8
21  22  8
21  23  8
5  10  8
5  12  8
6  12  8
6  13  8
7  19  8
7  23  8

$$$$