26934
  -OEChem-10051719143D

 24 24  0     1  0  0  0  0  0999 V2000
    1.4631   -0.7792   -1.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    0.6147    0.1152 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149    0.3433   -0.6681 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0500    0.4124    0.5603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3482    0.1874   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069   -0.8631    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -1.0839   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228    1.3193   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -1.2278    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    1.1752    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226   -0.0983    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464    1.2391   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665    1.2612    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436   -0.8120    2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -0.9946    1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -1.7599    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824   -1.9821   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    2.3144   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879    1.4567   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7143   -0.1551   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447   -0.7225   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560   -2.2192    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    2.0547    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719   -0.2103    0.5961 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>
DBMET00540

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DLNKOYKMWOXYQA-VXNVDRBHSA-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-/m1/s1

> <INCHI_KEY>
DLNKOYKMWOXYQA-VXNVDRBHSA-N

> <FORMULA>
C9H13NO

> <MOLECULAR_WEIGHT>
151.2056

> <EXACT_MASS>
151.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9957535508704913

> <JCHEM_AVERAGE_POLARIZABILITY>
16.984056567849528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R)-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>
44.9127

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$