AHT
  Mrv0541 02241213222D          

 17 17  0  0  0  0            999 V2000
   -0.4334   -0.7384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334    0.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1479    0.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810    0.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955    0.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100    0.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955   -0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -1.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    0.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768    0.4991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2913    0.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768    1.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391   -0.2054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -0.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  1  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 13 17  1  1  0  0  0
M  END
> <DATABASE_ID>
DB07353

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O2/c12-9(3-6-11(13)15)7-8-1-4-10(14)5-2-8/h1-2,4-5,9,11,14-15H,3,6-7,12-13H2/t9-,11+/m1/s1

> <INCHI_KEY>
VTBBVHAOBBELOH-KOLCDFICSA-N

> <FORMULA>
C11H18N2O2

> <MOLECULAR_WEIGHT>
210.2728

> <EXACT_MASS>
210.13682783

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9910745933946776

> <JCHEM_AVERAGE_POLARIZABILITY>
23.581738106803527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-0.14418769769072345

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.303689970114506

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.424070922553645

> <JCHEM_PKA_STRONGEST_BASIC>
9.778116833010309

> <JCHEM_POLAR_SURFACE_AREA>
92.5

> <JCHEM_REFRACTIVITY>
59.537600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07353

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHENOL

$$$$