14677
  -OEChem-10051719253D

 41 44  0     1  0  0  0  0  0999 V2000
    2.4713    0.3139    1.5543 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672   -0.3495    1.0656 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.3359    0.0037   -0.6836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    0.2259   -0.5536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4670    0.0405   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -0.5860    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008   -0.5252   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309   -0.1961   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1447   -1.2335    2.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -1.1437   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    1.3356   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456   -1.1200    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    1.6047    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641   -2.3440   -1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394    2.4464   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -2.2582    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    2.9274    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536   -3.4709   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    3.7588   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -3.4291    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576    3.9995    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.2838   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043   -0.6462   -2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314    1.0036   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -1.6510    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -0.2241    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3596    0.0025   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938   -1.5843   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169    0.3284   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357   -1.2321   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522   -2.2923    1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968   -1.0266    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819   -1.0639    3.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -2.4452   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911    2.3303   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.2441    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844    3.1364    1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058   -4.3742   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548    4.5886   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547   -4.3012    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473    5.0171    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  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
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00902

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCC(CN2C3=CC=CC=C3SC3=CC=CC=C23)C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3

> <INCHI_KEY>
HTMIBDQKFHUPSX-UHFFFAOYSA-N

> <FORMULA>
C18H20N2S

> <MOLECULAR_WEIGHT>
296.43

> <EXACT_MASS>
296.13471934

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9846869005568211

> <JCHEM_AVERAGE_POLARIZABILITY>
33.37077404915795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[(1-methylpyrrolidin-3-yl)methyl]-10H-phenothiazine

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
3.936746242333333

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.80823505727767

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
91.63630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$