63032
  -OEChem-01212017143D

 41 43  0     1  0  0  0  0  0999 V2000
    2.2168    1.3198   -1.0236 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    0.9794   -2.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367   -0.2814    0.4210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086   -1.7644   -0.2132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521   -0.9021   -0.4636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2223   -1.1127    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    1.1216    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230   -0.9187    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842    1.9562   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -0.2683   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -1.2304   -1.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    1.7488    1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376   -2.1967    0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4387   -1.5419   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450   -1.5218    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    3.3544   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000   -0.8809   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    3.1396    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -2.8016    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633    3.9433    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802   -2.1422    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    0.1402   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -0.9009    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -2.1852    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -2.3025   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -0.9155   -2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -0.7059   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973    1.1794    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -2.7466    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1463   -1.9326   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7113   -0.4847   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3513   -2.0948   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147   -2.0215    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021   -0.4571    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   -1.9641    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    3.9980   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566   -0.3819   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    3.5898    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305   -3.7812    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611    5.0243    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612   -2.6071    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  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 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  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>
DBMET02972

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CN1C2=CC=CC=C2S(=O)C2=CC=CC=C12)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2OS/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)21(20)17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3

> <INCHI_KEY>
OWTCLFIFAFHQIX-UHFFFAOYSA-N

> <FORMULA>
C17H20N2OS

> <MOLECULAR_WEIGHT>
300.42

> <EXACT_MASS>
300.129634446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.018022540252124

> <JCHEM_AVERAGE_POLARIZABILITY>
33.155402002264026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[2-(dimethylamino)propyl]-10H-5lambda4-phenothiazin-5-one

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
2.913428794666667

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.075087705080437

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
89.87660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[2-(dimethylamino)propyl]-5lambda4-phenothiazin-5-one

> <JCHEM_VEBER_RULE>
1

$$$$