41684
  -OEChem-10051719163D

 30 31  0     0  0  0  0  0  0999 V2000
    2.9371   -1.0475    0.6259 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229    1.2594   -0.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480    0.9482   -1.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022    1.5719    1.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3318    0.6738   -0.0929 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8120   -1.1006    1.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -0.6079   -0.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449    0.8942   -0.8857 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710   -0.1360    0.3558 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9465   -0.7673   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626   -0.0874   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -0.0570   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -2.1462   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -0.7862   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823   -2.8451    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582   -0.1395   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984   -2.1651    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    0.0380    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    1.0001   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725    2.0188    0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534    3.4811    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891   -2.7228   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2900   -0.2637    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747   -1.4150    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -3.9199    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143   -2.7095    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247    1.8117   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535    3.7494   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296    4.0635    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312    3.7101   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  8 16  2  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <DATABASE_ID>
DB00507

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YQNQNVDNTFHQSW-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(=O)OC1=CC=CC=C1C(=O)NC1=NC=C(S1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)

> <INCHI_KEY>
YQNQNVDNTFHQSW-UHFFFAOYSA-N

> <FORMULA>
C12H9N3O5S

> <MOLECULAR_WEIGHT>
307.282

> <EXACT_MASS>
307.026291103

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0002407589198782273

> <JCHEM_AVERAGE_POLARIZABILITY>
27.60964573783298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.121414542333333

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.61831303130914

> <JCHEM_PKA_STRONGEST_BASIC>
-4.245903823788707

> <JCHEM_POLAR_SURFACE_AREA>
111.43

> <JCHEM_REFRACTIVITY>
72.88600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$