182137
  -OEChem-03081911263D

 32 33  0     1  0  0  0  0  0999 V2000
   -1.0930   -2.3689    0.8746 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7756   -1.8773    1.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919   -1.4616   -1.4164 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -0.2910   -0.5223 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5949    0.7776   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760    1.9575   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509    1.4760    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425   -0.7039    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    0.4191    1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921    0.1239   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -0.7583    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065    1.4198   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -1.1534   -2.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -0.3445    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    1.8335   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774    0.9514    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036    1.1877   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333    0.3259   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    2.5592   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152    2.6412   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796    2.3245    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.0578    0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900    0.8464    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    0.0038    2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370   -1.7554   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200    2.1304   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -2.0784   -3.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -0.4368   -3.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795   -0.8333   -2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597   -1.0201    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299    2.8357   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    1.2721    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  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 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  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 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11823

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN[C@@]1(CCCCC1=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m0/s1

> <INCHI_KEY>
YQEZLKZALYSWHR-ZDUSSCGKSA-N

> <FORMULA>
C13H16ClNO

> <MOLECULAR_WEIGHT>
237.73

> <EXACT_MASS>
237.0920418

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.972297629708343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.347302666

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.77106698197995

> <JCHEM_PKA_STRONGEST_BASIC>
7.16418132166686

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
65.55380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
esketamine

> <JCHEM_VEBER_RULE>
1

$$$$