16122635
  -OEChem-10051721103D

 30 31  0     1  0  0  0  0  0999 V2000
    4.7978    1.7187   -0.2707 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -3.4596   -0.1238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959   -1.1489    0.3123 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8500   -0.4190    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598   -0.2235    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676   -2.4113   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235   -0.7623    0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    0.5851   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    0.5379    1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -0.1197   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444   -0.1014    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    1.2460   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    1.4031    1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    0.7455   -1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917    0.9027   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370    1.5068   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391   -1.5296    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851   -2.8197   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967   -2.1636   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230   -1.5400    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922    0.8660   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311    0.4692    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577   -0.6854   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -4.2897   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627   -3.7345    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719   -0.3787    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    2.0236   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4586    1.9966    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722    0.8294   -2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839    2.1813   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  2  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07860

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$