Mrv0541 02231219592D          

 12 12  0  0  0  0            999 V2000
   20.6008  -15.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3153  -19.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0298  -14.5473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3153  -15.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0298  -15.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7443  -14.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3153  -18.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3153  -16.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6008  -17.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0298  -17.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6008  -17.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0298  -17.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09203

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCC(O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3

> <INCHI_KEY>
YRCWQPVGYLYSOX-UHFFFAOYSA-N

> <FORMULA>
C9H13NO2

> <MOLECULAR_WEIGHT>
167.205

> <EXACT_MASS>
167.094628665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9895760162189553

> <JCHEM_AVERAGE_POLARIZABILITY>
18.22536589166291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[1-hydroxy-2-(methylamino)ethyl]phenol

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-0.07095160063361262

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.27078147739965

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.755471273972516

> <JCHEM_PKA_STRONGEST_BASIC>
9.14815345799689

> <JCHEM_POLAR_SURFACE_AREA>
52.49

> <JCHEM_REFRACTIVITY>
47.24940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09203

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Synephrine

> <SYNONYMS>
(±)-Synephrine; Oxedrine; p-synephrine

> <INTERNATIONAL_BRANDS>
Sympatol

> <SALTS>
Synephrine tartrate

$$$$