GVQ
  Mrv0541 02241213412D          

 17 18  0  0  0  0            999 V2000
    1.9273   -0.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418   -0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418   -1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273   -1.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306   -1.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450   -1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450   -0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306   -0.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -0.2591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2161   -1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161   -0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984    0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.9784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563   -1.9091    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -0.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  6  0  0  0
  9 17  1  6  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07860

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CN)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14ClN/c15-13-8-6-12(7-9-13)14(10-16)11-4-2-1-3-5-11/h1-9,14H,10,16H2/t14-/m1/s1

> <INCHI_KEY>
PNKKPFLBOWGVSF-CQSZACIVSA-N

> <FORMULA>
C14H14ClN

> <MOLECULAR_WEIGHT>
231.721

> <EXACT_MASS>
231.08147716

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9980054233173223

> <JCHEM_AVERAGE_POLARIZABILITY>
25.289536688952083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(4-chlorophenyl)-2-phenylethan-1-amine

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.490496932333333

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.699282163643339

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
68.65780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07860

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-(4-CHLOROPHENYL)-2-PHENYLETHANAMINE

$$$$