33309
  -OEChem-03081916563D

 35 37  0     0  0  0  0  0  0999 V2000
    6.8003    0.5897    0.1493 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9518    0.0320   -0.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511    1.4397   -0.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    0.6514   -0.1397 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -1.3901    0.1627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019   -0.8721   -0.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193    1.7742   -0.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -0.1808   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -1.4493    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772    0.0598   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -1.0522   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013   -0.1173    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -2.5550    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075   -2.3373    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8229    1.0664    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731    0.4241    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2665    0.6087   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4725    1.3967    1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    0.3106   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3841   -0.3766    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8172    1.9774   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    1.0776   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    1.6546   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -3.5574    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764   -3.1925    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6874    1.9554   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   -1.7151   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9657    1.3825    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4867    0.3615   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4466   -0.3014    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1922    2.1049    1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801    1.8463    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    0.4923    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430   -1.4475    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489    2.9639   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 27  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  2  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11380

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)OC(=O)NC1=CC2=C(NC(=N2)C2=CSC=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N4O2S/c1-8(2)20-14(19)16-9-3-4-10-11(5-9)18-13(17-10)12-6-21-7-15-12/h3-8H,1-2H3,(H,16,19)(H,17,18)

> <INCHI_KEY>
QZWHWHNCPFEXLL-UHFFFAOYSA-N

> <FORMULA>
C14H14N4O2S

> <MOLECULAR_WEIGHT>
302.35

> <EXACT_MASS>
302.083746881

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
32.3132444014268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl N-[2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazol-5-yl]carbamate

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.959301837

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.840695167321844

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.207270129984543

> <JCHEM_PKA_STRONGEST_BASIC>
3.9270553813168982

> <JCHEM_POLAR_SURFACE_AREA>
79.9

> <JCHEM_REFRACTIVITY>
90.56050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paramethasone

> <JCHEM_VEBER_RULE>
0

$$$$