10013505
  -OEChem-03111912293D

 32 33  0     1  0  0  0  0  0999 V2000
   -1.2120    1.3937    0.1612 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501   -2.3551   -0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -0.9707   -0.2406 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    0.3340    0.0519 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    0.3733    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    0.8751   -1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942    0.4329    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111    0.1863   -1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -0.2459    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089   -0.0243    0.4279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5398   -1.2477   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063    0.1417   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -0.2801   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613    1.3866    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086    1.9577   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.7070   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -0.0482    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625    1.4781    1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -0.8727   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    0.6507   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -0.1024    2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318   -1.3276    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305   -1.7147   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972   -0.1257    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448   -0.7333   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277    0.1712   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4981   -1.3572   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   -0.1262    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    0.1861   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842    1.4205    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8741    2.3095   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3621    1.3825   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  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
M  END
> <DATABASE_ID>
DB05152

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@@H]1SC2(CCN(C)CC2)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2OS/c1-3-8-9(13)11-10(14-8)4-6-12(2)7-5-10/h8H,3-7H2,1-2H3,(H,11,13)/t8-/m0/s1

> <INCHI_KEY>
PHOZOHFUXHPOCK-QMMMGPOBSA-N

> <FORMULA>
C10H18N2OS

> <MOLECULAR_WEIGHT>
214.33

> <EXACT_MASS>
214.113984382

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.653273278895202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.363301031333334

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.845563735109415

> <JCHEM_PKA_STRONGEST_BASIC>
8.35459482636016

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
58.83820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nomifensine maleate

> <JCHEM_VEBER_RULE>
1

$$$$