2346
  -OEChem-07262210533D

 17 17  0     0  0  0  0  0  0999 V2000
    4.6171   -0.0446   -0.0098 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    0.0431   -0.5032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106    0.0137    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399    0.0355    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059    1.2114    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2042    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    1.1911   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -1.2247   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236   -0.0269   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    0.0056   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466    0.9190    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681   -0.8348    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020    2.1670    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409   -2.1443    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039    2.1236   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430   -2.1730   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -0.0428   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16860

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
S=C=NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

> <INCHI_KEY>
MDKCFLQDBWCQCV-UHFFFAOYSA-N

> <FORMULA>
C8H7NS

> <MOLECULAR_WEIGHT>
149.21

> <EXACT_MASS>
149.029920403

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.1719169802332379e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
16.15908151966589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(isothiocyanatomethyl)benzene

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.794123171333333

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.33684331500455744

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
45.9417

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naringin

> <JCHEM_VEBER_RULE>
1

$$$$