169959
  -OEChem-01212017313D

 37 39  0     1  0  0  0  0  0999 V2000
   -1.2188    2.2253    0.9750 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -0.3217   -0.3080 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -3.3155    0.4972 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -1.6326   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160   -1.9952    0.7132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3981   -0.2821   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681    0.8121   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766    0.8300    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139    2.0327    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073   -2.0273    2.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923   -1.3285   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864    0.7856   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819    0.8673    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580    3.1564    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -3.3354   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888   -1.2840   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0196    1.9068   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342   -0.1864   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    3.0926   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -1.6154   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -2.4620   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -1.2777    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -2.7108    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281   -2.3589    2.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256   -1.0349    2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232   -3.5363    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -2.1915   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068   -0.1009   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066    1.7210    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117    4.0961    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524   -3.4267   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -4.2286   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507   -2.4725   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676   -2.1028   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282    1.8491   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3187   -0.1463   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    3.9661   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02973

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(C)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2S/c1-12(17-2)11-18-13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)18/h3-10,12,17H,11H2,1-2H3

> <INCHI_KEY>
IJOZCCILCJIHOA-UHFFFAOYSA-N

> <FORMULA>
C16H18N2S

> <MOLECULAR_WEIGHT>
270.39

> <EXACT_MASS>
270.119069762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.997582183016862

> <JCHEM_AVERAGE_POLARIZABILITY>
30.484617531279117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[1-(10H-phenothiazin-10-yl)propan-2-yl]amine

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.904522914333333

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.615525260026866

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
83.21020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$