Mrv1909 01072021412D          

 11 11  0  0  0  0            999 V2000
    1.4288    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4288   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  7 11  1  6  0  0  0
M  END
> <DATABASE_ID>
DB01486

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB01486

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Cathine

> <SYNONYMS>
(+)-Norpseudoephedrine; Cathina; Cathine; Cathinum; D-Cathine; d-Nor-psi-ephedrine; d-Norpseudoephedrine; Katine; Pseudonorephedrine; psi-Norephedrine

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