123767
  -OEChem-06132013093D

 29 30  0     1  0  0  0  0  0999 V2000
    0.2316   -2.3211    0.2924 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.2919   -2.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    2.0969   -0.0734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194    0.6583    0.1162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2295    0.1930    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571    0.1911    1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038   -0.6678    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   -0.1563   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414   -0.0046   -1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819    0.3188    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345   -0.9981    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969    1.3674    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033   -1.2665    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657    1.0990    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189   -0.2180    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817    0.8704    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044   -0.7849    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    1.2144    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -0.2001    2.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -0.6760    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -1.7042    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999    0.8190   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730   -0.8553   -1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597    2.4357   -0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982    2.6409    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151    2.4129   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727   -2.2872    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    1.9147   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847   -0.4268    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  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  8  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
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00189

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1(CCCCC1=O)C1=C(Cl)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-2,5-6H,3-4,7-8,14H2

> <INCHI_KEY>
BEQZHFIKTBVCAU-UHFFFAOYSA-N

> <FORMULA>
C12H14ClNO

> <MOLECULAR_WEIGHT>
223.699

> <EXACT_MASS>
223.076391782

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6508696333727952

> <JCHEM_AVERAGE_POLARIZABILITY>
22.75035588825175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-2-(2-chlorophenyl)cyclohexan-1-one

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.9147222723333335

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.71193397664724

> <JCHEM_PKA_STRONGEST_BASIC>
7.270506385322031

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
60.7792

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$