49787120
  -OEChem-04242403122D

 40 42  0     0  0  0  0  0  0999 V2000
    8.9282   -2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    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
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 21  2  0  0  0  0
  7 18  2  0  0  0  0
  7 26  1  0  0  0  0
  8 27  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 20 27  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 26  2  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49787120

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAAABwAAAHgQAAAAADAzl3ga/mJYIFAi4B7T3bAKi2Cl1IrAJ2CF4bNiIrrLA/dyGNQhswANI6a+IyGCOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxo-pyran-3-yl] 3-cyanobenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-cyanobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-cyanobenzoate

> <PUBCHEM_IUPAC_NAME>
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-cyanobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxidanylidene-pyran-3-yl] 3-cyanobenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-cyanobenzoic acid [4-keto-6-[[(4-methylpyrimidin-2-yl)thio]methyl]pyran-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H13N3O4S/c1-12-5-6-21-19(22-12)27-11-15-8-16(23)17(10-25-15)26-18(24)14-4-2-3-13(7-14)9-20/h2-8,10H,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XCBTUXQEOIUZQC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
379.06267708

> <PUBCHEM_MOLECULAR_FORMULA>
C19H13N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
379.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=NC=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=CC(=C3)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=NC=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=CC(=C3)C#N

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.06267708

> <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>
11  13  8
12  13  8
12  15  8
14  17  8
14  19  8
17  20  8
19  22  8
2  15  8
2  9  8
20  23  8
21  24  8
22  23  8
24  26  8
6  18  8
6  21  8
7  18  8
7  26  8
9  11  8

$$$$