26035
  -OEChem-10051719383D

 45 47  0     1  0  0  0  0  0999 V2000
    0.1209    2.8741    1.0584 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6040   -0.4306   -0.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    0.0565   -0.2140 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -3.3388    0.2893 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   -1.9414    0.5823 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6810   -1.3808   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874    0.4756    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628    0.9222   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973   -1.7824    2.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651    1.7424    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276    2.2332    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -0.3324   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -3.8851    1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -3.5305   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397    0.5302   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104    0.0856   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909    2.1560    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    3.0904    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585    1.3298    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347    1.3877   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    2.6681   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202   -0.7801   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556   -2.1497   -1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -1.4104    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -1.9976   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356   -1.5139   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512   -2.4327    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -1.9927    2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -0.7537    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418   -1.2735   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371   -3.3030    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027   -3.9589    2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437   -4.9156    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   -4.5538   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153   -3.4494   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799   -2.8523   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -0.4378   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055    3.1295    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117    4.0993    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    1.6819    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209    1.0538   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    3.3384   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676   -2.7675   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574   -2.0404   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1119   -2.6554   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 22  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 16  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01615

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3

> <INCHI_KEY>
XLOQNFNTQIRSOX-UHFFFAOYSA-N

> <FORMULA>
C19H22N2OS

> <MOLECULAR_WEIGHT>
326.456

> <EXACT_MASS>
326.145284026

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.988063218677193

> <JCHEM_AVERAGE_POLARIZABILITY>
36.79145089472448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethan-1-one

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
3.845218370333334

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.055481459155065

> <JCHEM_PKA_STRONGEST_BASIC>
8.917897495505699

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
98.90770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$