Mrv0541 11221309042D          

 16 17  0  0  0  0            999 V2000
    4.6295   -0.6758    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110    0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863    0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677    1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750    1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4830   -1.6948    0.0000 O   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
  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
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  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
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01308

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1(CC(O)CCC1=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H14ClNO2/c13-10-4-2-1-3-9(10)12(14)7-8(15)5-6-11(12)16/h1-4,8,15H,5-7,14H2

> <INCHI_KEY>
SNESGYGKISOJIN-UHFFFAOYSA-N

> <FORMULA>
C12H14ClNO2

> <MOLECULAR_WEIGHT>
239.698

> <EXACT_MASS>
239.071306404

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.43937126763829165

> <JCHEM_AVERAGE_POLARIZABILITY>
23.95698982051278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-2-(2-chlorophenyl)-4-hydroxycyclohexan-1-one

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
1.4552097393333334

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.232126534397864

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.156310350399679

> <JCHEM_PKA_STRONGEST_BASIC>
6.8941563100691905

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
62.40510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01308

> <NAME>
4-Hydroxynorketamine

$$$$