447213
  -OEChem-10051720363D

 24 24  0     1  0  0  0  0  0999 V2000
   -3.1938    1.4460    0.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506   -1.1285   -0.3015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -0.4851    0.1489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7514   -1.0088   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -0.4695   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982    1.0343    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    0.6965   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -1.1498    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    1.1949   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332   -0.6512    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    0.5213    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -0.7662    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -2.1063   -0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -0.7812   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    1.5589    0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860    1.3546   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384   -0.8771   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371   -0.7698    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    1.2277   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175   -2.0621    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871    2.1074   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442   -1.1753    1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    0.9095    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682    2.4113    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04484

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1

> <INCHI_KEY>
STVVMTBJNDTZBF-VIFPVBQESA-N

> <FORMULA>
C9H13NO

> <MOLECULAR_WEIGHT>
151.2056

> <EXACT_MASS>
151.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9961293045152627

> <JCHEM_AVERAGE_POLARIZABILITY>
17.120833645472196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-phenylpropan-1-ol

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.7573405149999999

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.116402182506858

> <JCHEM_PKA_STRONGEST_BASIC>
9.410500787915765

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
45.248900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$