26533
  -OEChem-10051722143D

 32 33  0     1  0  0  0  0  0999 V2000
    1.7351    0.7442    1.3813 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738   -0.6696    2.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415   -1.8055    0.3125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -0.4688   -0.0146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1750   -0.6009   -1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    0.6429   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    0.9604   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957   -0.0854    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739    1.1198    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813    0.5422   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -2.2352   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    1.3590   -1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944   -3.5939   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    2.1624   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    1.9283    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609   -1.4585   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188   -0.7722   -2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674    0.4580   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808    1.5188   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    0.1492   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    1.8746   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119    1.2204    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476    2.0181    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -1.7909    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718   -2.3467   -1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -1.5488   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    1.3792   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155   -3.5719    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085   -4.3550   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -3.9076   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    2.8703   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222    2.3946    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11549

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNC1(CCCCC1=O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3

> <INCHI_KEY>
QAXBVGVYDCAVLV-UHFFFAOYSA-N

> <FORMULA>
C12H17NOS

> <MOLECULAR_WEIGHT>
223.33

> <EXACT_MASS>
223.103085345

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.650021020193055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(ethylamino)-2-(thiophen-2-yl)cyclohexan-1-one

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.0129473173333325

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.69100819911204

> <JCHEM_PKA_STRONGEST_BASIC>
7.558283519256588

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
62.3875

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tiletamine

> <JCHEM_VEBER_RULE>
1

$$$$