444567
  -OEChem-10051720343D

 25 25  0     1  0  0  0  0  0999 V2000
    3.1107   -1.4977    0.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    0.2265   -0.4591 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895    0.3389    0.6927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5334    0.0609    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921    1.7040    1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -1.2522    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935    1.1139    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    1.1189   -1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341   -1.5123   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240    0.8539   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015   -0.6956   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -0.4593   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974   -0.4053    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596    1.7961    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337    1.8042    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887    2.5656    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -2.0820    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    2.1489    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454    0.9056   -2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760    0.9678   -2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762    2.1625   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002   -2.5347   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3933    1.6730   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686   -0.6511   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -0.6618   -0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04379

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YYPINKULTUCCJA-VIFPVBQESA-N/SDF?record_type=3d

> <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

$$$$