28315
  -OEChem-10271711063D

 37 39  0     0  0  0  0  0  0999 V2000
   -2.7741    1.2633   -0.5239 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178   -0.1551   -0.2870 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974   -0.9004   -0.2653 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590   -0.8073   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -1.1620    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    1.2504   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -0.9880   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -1.7985    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    2.0025   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -0.4577   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    1.9551    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -2.3700    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    3.3954    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809   -1.2870   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    3.3388    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -3.1889    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    4.0602    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296   -2.6474    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -1.5031   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094   -1.7033   -1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -0.1601   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -1.8625    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466   -0.2947    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617   -2.7258   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -2.0681    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534    1.4700    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -2.8692    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    3.9786   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885   -0.8804   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3835   -0.0255    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330    3.8489    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270   -4.2497    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199    5.1358    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -3.2795    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764   -1.7098    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2691   -0.8151   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617   -2.4319   -0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  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  8  1  0  0  0  0
  3 19  1  0  0  0  0
  3 30  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  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01728

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCCCN1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2S/c1-17-11-6-12-18-13-7-2-4-9-15(13)19-16-10-5-3-8-14(16)18/h2-5,7-10,17H,6,11-12H2,1H3

> <INCHI_KEY>
WOCOVPRTRIBGFZ-UHFFFAOYSA-N

> <FORMULA>
C16H18N2S

> <MOLECULAR_WEIGHT>
270.393

> <EXACT_MASS>
270.119069276

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.333138071709165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[3-(10H-phenothiazin-10-yl)propyl]amine

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.5479076286666666

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.018711477190703

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
83.65680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl[3-(phenothiazin-10-yl)propyl]amine

> <JCHEM_VEBER_RULE>
1

$$$$