62865
  -OEChem-10051722003D

 44 46  0     1  0  0  0  0  0999 V2000
   -2.4607    1.5817    1.4400 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -0.2095   -0.4383 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170   -3.0328    0.5914 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    3.3834   -1.2438 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799   -1.6876    0.1120 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1590   -1.2435   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -2.7207   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -2.2291    1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860    1.0488   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303   -0.5259   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763    1.9591    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    0.2283    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    1.4633   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905   -1.5792   -1.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -1.8325    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168   -4.0769    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164    3.2089    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3830   -0.0853    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163    2.7085   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536   -1.8835   -1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256    3.5811    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -1.1377   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    3.0809   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -0.7965    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -0.9039   -1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314   -2.1699   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599   -2.3436   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -3.6357   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882   -1.4835    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -2.5056    2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -3.1155    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400    0.8281   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175   -2.1695   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427   -2.0988    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952   -1.1440    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3515   -1.2983    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -4.9882   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -4.3519    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -3.7631   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438    3.9075    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0636    0.4897    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514   -2.6947   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    4.5529    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9600   -1.3690   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 23  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  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 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
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 15 35  1  0  0  0  0
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 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
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 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
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 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09000

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3

> <INCHI_KEY>
SLFGIOIONGJGRT-UHFFFAOYSA-N

> <FORMULA>
C19H21N3S

> <MOLECULAR_WEIGHT>
323.455

> <EXACT_MASS>
323.145618377

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9962243749862233

> <JCHEM_AVERAGE_POLARIZABILITY>
36.47817716179923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[3-(dimethylamino)-2-methylpropyl]-10H-phenothiazine-2-carbonitrile

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.266375313666666

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.421368308892973

> <JCHEM_POLAR_SURFACE_AREA>
30.270000000000003

> <JCHEM_REFRACTIVITY>
99.08949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$