16741
  -OEChem-10051722513D

 20 20  0     0  0  0  0  0  0999 V2000
   -4.3898    1.0410    0.7223 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209    0.1353   -0.3836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878   -1.5773   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -0.6672   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -1.2134    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    0.4751   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453   -0.9579    0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343    1.3266   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -0.1063    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419    1.0359    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274    0.5083    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238   -1.5750   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   -2.6108   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -1.9497   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931   -1.2715    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629    0.7130   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -1.8434    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    2.2156   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261   -0.3321    1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611    1.6989    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12695

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
S=C=NCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2

> <INCHI_KEY>
IZJDOKYDEWTZSO-UHFFFAOYSA-N

> <FORMULA>
C9H9NS

> <MOLECULAR_WEIGHT>
163.239

> <EXACT_MASS>
163.045569983

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.2692845479492994e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
18.10142290717055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-isothiocyanatoethyl)benzene

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.082784376333333

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.3558899414749934

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
50.6967

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$