5284550
  -OEChem-10051722043D

 42 44  0     0  0  0  0  0  0999 V2000
    2.9736   -1.3640    1.2162 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858    1.0920    0.1207 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371    0.3980    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -0.9891   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256    0.9178   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907   -2.0361    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418    0.7406    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345    1.1930    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207    1.5587   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706   -1.7425    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    0.2363    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -1.2690   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -3.3537    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981    2.1560   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    0.8313    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -2.5838   -1.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -3.6246   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580    2.7242   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    2.0619   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254    1.8458   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7518    1.2074    1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    0.9253    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263   -0.3279    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126    2.2149    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238    2.6271    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    1.4401   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605   -0.9354    2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144   -2.6197    2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -0.4707   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624   -4.1790    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407    2.6955   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471    0.3372    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418   -2.7963   -2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -4.6488   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    3.6778   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673    2.4940   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720    1.7390   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3325    2.9135   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3429    1.4567   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8211    1.0019    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541    2.2067    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444    0.4590    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09167

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+

> <INCHI_KEY>
PHTUQLWOUWZIMZ-GZTJUZNOSA-N

> <FORMULA>
C19H21NS

> <MOLECULAR_WEIGHT>
295.44

> <EXACT_MASS>
295.139470854

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.56803602204005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl({3-[(2E)-9-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene]propyl})amine

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
4.522084514333333

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.760738579972804

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
104.58970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-dothiepin

> <JCHEM_VEBER_RULE>
1

$$$$