60490
  -OEChem-10051719223D

 28 29  0     1  0  0  0  0  0999 V2000
    0.4383    1.2572   -0.8216 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116   -0.9953    1.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479    1.3749   -0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -0.2243    0.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188    0.7925    1.4642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -0.5218   -0.8649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2329   -0.2890   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -0.5993    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962   -1.1824   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981    0.7496   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548   -1.9630   -1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085   -1.1683    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    1.5338   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -0.3931    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3450    0.9434    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445    0.6850    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687    0.1323   -1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -2.2167    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -2.2165   -2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097   -2.0654   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -2.7072   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426   -2.2143    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    2.5810   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919   -0.8413    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.5382    0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -0.3754    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892    1.4422    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672    0.2232    2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00744

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)

> <INCHI_KEY>
MWLSOWXNZPKENC-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O2S

> <MOLECULAR_WEIGHT>
236.29

> <EXACT_MASS>
236.061948328

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.014320312643828458

> <JCHEM_AVERAGE_POLARIZABILITY>
24.137720482183898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.006172834999999

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.83778309271064

> <JCHEM_PKA_STRONGEST_BASIC>
-5.494153581458329

> <JCHEM_POLAR_SURFACE_AREA>
66.56

> <JCHEM_REFRACTIVITY>
61.95950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$