7217941
  -OEChem-05112409302D

 38 40  0     0  0  0  0  0  0999 V2000
   10.6603   -1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 O   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
    8.9282    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.7500    0.0000 C   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
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    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
    4.5981    0.7500    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    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  2  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 21  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  2  0  0  0  0
 10 24  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  2  0  0  0  0
 19 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 25 27  1  0  0  0  0
 25 36  1  0  0  0  0
 26 27  2  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
7217941

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
646

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAAABwAAAHgQEAAAADAzl2ga92JYYVAipArT3bwKC2Cl1IrAp2CF4bNqILrLA/d2GNQhswANI6aeY2SGeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-nitrobenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-nitrobenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-nitrobenzoate

> <PUBCHEM_IUPAC_NAME>
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-nitrobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-oxidanylidene-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-nitrobenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-nitrobenzoic acid [4-keto-6-[(2-pyrimidylthio)methyl]pyran-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H11N3O6S/c21-14-8-13(10-27-17-18-6-1-7-19-17)25-9-15(14)26-16(22)11-2-4-12(5-3-11)20(23)24/h1-9H,10H2

> <PUBCHEM_IUPAC_INCHIKEY>
UASIRTUMPRQVFY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
385.03685625

> <PUBCHEM_MOLECULAR_FORMULA>
C17H11N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
385.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN=C(N=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN=C(N=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
150

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.03685625

> <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>
10  24  8
10  26  8
11  15  8
13  16  8
13  17  8
14  18  8
14  19  8
15  16  8
18  22  8
19  23  8
2  11  8
2  17  8
21  22  8
21  23  8
25  27  8
26  27  8
9  24  8
9  25  8

$$$$