COR
  Mrv0541 02241213312D          

 22 23  0  0  0  0            999 V2000
   -1.4126    0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981    0.2013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6981   -0.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    1.4388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309    0.2013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7309   -0.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270   -0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415   -1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560   -0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560    0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415    0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598    0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743    0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887    0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887   -0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743   -1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598   -0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038   -0.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -0.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  2 21  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6 22  1  1  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07575

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC1=CC=CC=C1)C(O)[C@@]([H])(N)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O/c18-15(11-13-7-3-1-4-8-13)17(20)16(19)12-14-9-5-2-6-10-14/h1-10,15-17,20H,11-12,18-19H2/t15-,16-/m0/s1

> <INCHI_KEY>
GZBLEJZADHZBBZ-HOTGVXAUSA-N

> <FORMULA>
C17H22N2O

> <MOLECULAR_WEIGHT>
270.3694

> <EXACT_MASS>
270.173213336

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.816315373792576

> <JCHEM_AVERAGE_POLARIZABILITY>
31.040079252870957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S)-2,4-diamino-1,5-diphenylpentan-3-ol

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
2.0930251686666668

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.997859832055555

> <JCHEM_PKA_STRONGEST_BASIC>
9.410689328322905

> <JCHEM_POLAR_SURFACE_AREA>
72.27

> <JCHEM_REFRACTIVITY>
81.90670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07575

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-DIAMINO-1,5-DIPHENYL-3-HYDROXYPENTANE

$$$$