1576
  -OEChem-05201911163D

 25 25  0     1  0  0  0  0  0999 V2000
    1.2112    1.1109   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0743    0.0732    0.4166 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -0.6811    0.2238 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8051    0.2390   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110   -1.9073   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158    0.1097   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477   -1.1315    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    1.2271   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372    1.2497    1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108   -1.2553    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    1.1034    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419   -0.1378    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483   -0.9976    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -1.6214   -1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -2.5832   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -2.4784   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616   -0.5246    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406   -2.0246    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507    2.2037   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027    1.7089    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    0.9929    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497    2.0258    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252   -2.2209    0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570    1.9736   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029   -0.2339    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  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
  4  6  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  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>
DB15339

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(C)C(=O)C1=CC=CC=C1

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

> <INCHI_KEY>
LPLLVINFLBSFRP-UHFFFAOYSA-N

> <FORMULA>
C10H13NO

> <MOLECULAR_WEIGHT>
163.2163

> <EXACT_MASS>
163.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.175825162496423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.6081081279999998

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.760033684922195

> <JCHEM_PKA_STRONGEST_BASIC>
8.023080326585967

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
49.08900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
1

$$$$