407877
  -OEChem-10261720003D

 25 25  0     0  0  0  0  0  0999 V2000
    0.6183   -1.8517    0.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870    0.8193    0.0076 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    0.4080    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -0.2117    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270   -0.6379    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -0.2061    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688    1.1545    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862   -1.1525   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2147    0.2244   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    1.5689   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181   -0.7380   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7253    0.6227   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464    1.0167    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443    1.0464   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -0.8609    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529   -0.8446   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    1.3903    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059    1.9262    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733   -2.2182   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687    1.0175   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460   -0.3656   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4086   -0.4122    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9406    2.6282    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2163   -1.4744   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623    0.9453   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  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
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01565

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO/c1-11-8-7-10(12)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3

> <INCHI_KEY>
CAIKBWLFBLRPJU-UHFFFAOYSA-N

> <FORMULA>
C10H13NO

> <MOLECULAR_WEIGHT>
163.22

> <EXACT_MASS>
163.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.44987179065991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(methylamino)-1-phenylpropan-1-one

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.2763566220000002

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.22316598980964

> <JCHEM_PKA_STRONGEST_BASIC>
9.470676034686308

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
49.29450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(methylamino)-1-phenylpropan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$