830
  Mrv0541 02231215022D          

 13 14  0  0  1  0            999 V2000
    4.5080    0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00830

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1NCCOC1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3

> <INCHI_KEY>
OOBHFESNSZDWIU-UHFFFAOYSA-N

> <FORMULA>
C11H15NO

> <MOLECULAR_WEIGHT>
177.2429

> <EXACT_MASS>
177.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9434307098506448

> <JCHEM_AVERAGE_POLARIZABILITY>
20.098059022709332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-2-phenylmorpholine

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.7894362886666664

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.222129279868874

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
52.46950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00830

> <SECONDARY_ACCESSION_NUMBERS>
APRD00262

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Phenmetrazine

> <SYNONYMS>
2-phenyl-3-methylmorpholine; Fenmetrazin; Fenmetrazina; Phenmetrazin; Phenmetrazine; Phenmetrazinum

> <INTERNATIONAL_BRANDS>
Preludin

> <SALTS>
Phenmetrazine hydrochloride

$$$$