45698664
  -OEChem-05052414432D

 39 41  0     1  0  0  0  0  0999 V2000
    9.8622   -1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2500    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
    6.3981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45698664

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgQQAAAADBzh2ga/yZLIFAioAjf3fASC0CF1CjAJ2DE4bNgKJvrg/ZmHMYhm0AHY6ceYmQKOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-oxo-1H-quinazolin-2-yl)ethyl 2-methylsulfanylpyridine-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(methylthio)-3-pyridinecarboxylic acid 1-(4-oxo-1H-quinazolin-2-yl)ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-oxo-1<I>H</I>-quinazolin-2-yl)ethyl 2-methylsulfanylpyridine-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
1-(4-oxo-1H-quinazolin-2-yl)ethyl 2-methylsulfanylpyridine-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-oxidanylidene-1H-quinazolin-2-yl)ethyl 2-methylsulfanylpyridine-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(methylthio)nicotinic acid 1-(4-keto-1H-quinazolin-2-yl)ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15N3O3S/c1-10(23-17(22)12-7-5-9-18-16(12)24-2)14-19-13-8-4-3-6-11(13)15(21)20-14/h3-10H,1-2H3,(H,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
DPCAAYSHVZLBMK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
341.08341252

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
341.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=NC(=O)C2=CC=CC=C2N1)OC(=O)C3=C(N=CC=C3)SC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=NC(=O)C2=CC=CC=C2N1)OC(=O)C3=C(N=CC=C3)SC

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.08341252

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  14  8
11  13  8
11  15  8
14  16  8
15  17  8
16  17  8
19  20  8
19  21  8
21  22  8
22  23  8
5  10  8
5  9  8
6  13  8
6  9  8
7  20  8
7  23  8
8  12  3

$$$$