PHC
  Mrv0541 02231217382D          

 13 13  0  0  0  0            999 V2000
    0.6870    0.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    2.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870    0.0771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4015   -0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420    0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    0.3691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 13  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04379

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO/c1-9(11(2)8-12)10-6-4-3-5-7-10/h3-9H,1-2H3/t9-/m0/s1

> <INCHI_KEY>
YYPINKULTUCCJA-VIFPVBQESA-N

> <FORMULA>
C10H13NO

> <MOLECULAR_WEIGHT>
163.2163

> <EXACT_MASS>
163.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.117740194986067e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
17.988496932866852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-N-[(1S)-1-phenylethyl]formamide

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.5094132373333329

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3853410564744446

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
48.800200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04379

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02581

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Methyl-N-(Methylbenzyl)Formamide

$$$$