441457
  -OEChem-01072016413D

 24 24  0     1  0  0  0  0  0999 V2000
   -1.3524    1.7869   -0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777    0.0446    0.1412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    0.3735   -0.5643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0828   -0.2575    0.4863 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3285    0.1629   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356   -1.7779    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040    1.0967    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644   -0.9583   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    0.9029    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -1.1521   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159   -0.2215    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -0.0177   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833    0.1801    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586   -2.0627    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862   -2.2071    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -2.2502   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140    1.9715    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -1.6867   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.0550    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956   -0.3050    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    2.1339   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    1.6251    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -2.0273   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702   -0.3729    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  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 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01486

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1

> <INCHI_KEY>
DLNKOYKMWOXYQA-IONNQARKSA-N

> <FORMULA>
C9H13NO

> <MOLECULAR_WEIGHT>
151.2056

> <EXACT_MASS>
151.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000143257917779

> <JCHEM_AVERAGE_POLARIZABILITY>
16.879087228892672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.8852543346666666

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.896164133633944

> <JCHEM_PKA_STRONGEST_BASIC>
9.370138989147625

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
44.912699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cathine

> <JCHEM_VEBER_RULE>
0

$$$$