32799473
  -OEChem-05102416092D

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    6.3981   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407   -5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401    5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 27  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 21  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  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
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
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 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
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 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32799473

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
601

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgQAAAAADAjh2gY/yZMIFAioAjX3fACC0CF1CjAJ2Dk4bNgIJvrg/ZmGMYhmxgHI6ceYmQKOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 6-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpyridine-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 6-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpyridine-3-carboxylate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O4S/c1-3-27-13-7-12-24-19(25)16-8-5-6-9-17(16)23-21(24)29-18-11-10-15(14-22-18)20(26)28-4-2/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
KEKXTICLFJQWCS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
413.14092740

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
413.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOCCCN1C(=O)C2=CC=CC=C2N=C1SC3=NC=C(C=C3)C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOCCCN1C(=O)C2=CC=CC=C2N=C1SC3=NC=C(C=C3)C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.14092740

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  13  8
13  15  8
13  16  8
15  17  8
16  18  8
17  19  8
18  19  8
21  23  8
23  24  8
24  25  8
25  26  8
6  11  8
6  14  8
7  14  8
7  15  8
8  21  8
8  26  8

$$$$