7108
  -OEChem-10051722123D

 23 25  0     0  0  0  0  0  0999 V2000
    0.0000    1.8702   -0.0016 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.2549   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -0.6341   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -0.6340   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    0.7626   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    0.7626   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146   -1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146   -1.4337   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823    1.3323    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824    1.3323    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853   -0.8593    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6853   -0.8593    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189    0.5243    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190    0.5243    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2686   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -2.5183   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296   -2.5184   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130    2.4125    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131    2.4125    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5679   -1.4920    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5679   -1.4921    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065    0.9760    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8066    0.9759    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11447

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H

> <INCHI_KEY>
WJFKNYWRSNBZNX-UHFFFAOYSA-N

> <FORMULA>
C12H9NS

> <MOLECULAR_WEIGHT>
199.27

> <EXACT_MASS>
199.045570468

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
21.60182278546091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10H-phenothiazine

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
3.6286752389999997

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.914138526866385

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9500969282604385

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
61.17030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenothiazine

> <JCHEM_VEBER_RULE>
1

$$$$