5472
  -OEChem-10051719103D

 31 33  0     1  0  0  0  0  0999 V2000
    2.5841    2.1404    1.4284 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5228   -0.1043    0.7230 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317    0.9523   -0.3883 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3329    1.9263   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634   -0.4419   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    1.8277   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -0.6567   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084    0.3944    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    1.1946   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    0.2762   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -1.9074    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537   -1.7518    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    0.6320    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -0.9434   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790   -0.2457    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997   -1.8209   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780   -1.4720    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397    1.7619   -1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    2.9505   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   -1.1525   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -0.6823   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369    2.3699   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    2.2993    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698    2.2405   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    1.0654   -2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851   -2.8729    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -2.5266    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -1.2270   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941    0.0112    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574   -2.7742   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397   -2.1549    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00208

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2

> <INCHI_IDENTIFIER>
InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2

> <INCHI_KEY>
PHWBOXQYWZNQIN-UHFFFAOYSA-N

> <FORMULA>
C14H14ClNS

> <MOLECULAR_WEIGHT>
263.786

> <EXACT_MASS>
263.05354785

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.46346763971452953

> <JCHEM_AVERAGE_POLARIZABILITY>
27.990395292866083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.195930255999999

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.936423495158596

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
74.32800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$