118753542
  -OEChem-10271711073D

 33 34  0     1  0  0  0  0  0999 V2000
    1.4217    2.2392   -1.0316 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6175   -0.0454    0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198    1.8465    1.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689    0.0149   -1.6771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494   -0.1816   -0.2327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1299   -1.4556    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432   -1.3615   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -0.1607    0.7045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5388    1.1324    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356    1.0065    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574   -0.2377    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116    0.8139   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -1.3771    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064   -1.0821   -2.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    0.7263    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245   -1.4647    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788   -0.4131    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976   -1.6086    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -2.3724   -0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829   -1.3093   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -2.2793    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407   -0.3087    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039    1.9559    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670    1.4115   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    0.8935   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -2.2299    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -2.0235   -2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -1.2460   -2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919   -0.8343   -3.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0472   -0.8766    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    1.5370   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200   -2.3518    1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -0.4815    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  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
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00191

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC1(CCC(O)CC1=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H16ClNO2/c1-15-13(7-6-9(16)8-12(13)17)10-4-2-3-5-11(10)14/h2-5,9,15-16H,6-8H2,1H3

> <INCHI_KEY>
GJRAGJDIUMHOLU-UHFFFAOYSA-N

> <FORMULA>
C13H16ClNO2

> <MOLECULAR_WEIGHT>
253.725

> <EXACT_MASS>
253.086956468

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.815116752452074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chlorophenyl)-5-hydroxy-2-(methylamino)cyclohexan-1-one

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
2.116491599

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.285542289474954

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.076131171685113

> <JCHEM_PKA_STRONGEST_BASIC>
6.855884694632498

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
67.0693

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-chlorophenyl)-5-hydroxy-2-(methylamino)cyclohexan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$