72060
  -OEChem-01272016143D

 29 29  0     1  0  0  0  0  0999 V2000
   -0.9477    0.8637   -1.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993    1.3314   -0.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -0.1449    0.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855    0.0599    0.8847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -0.7926    0.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0009   -2.1774   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324   -0.0764    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244    0.0777   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -3.1308    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949   -0.2558   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    0.7347    1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    0.4018   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    1.3924    1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    1.2258    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5505    0.4904    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077   -0.9532    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228   -2.1119   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904   -2.6297   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -4.1295   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -2.8218    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -3.2170    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795   -0.8635   -1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    0.8723    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309    0.2777   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    2.0350    1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764   -0.8265    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7131    1.7393   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419   -0.6352    1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5244    0.4290    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  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
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13362

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(C(=O)NC(N)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)

> <INCHI_KEY>
AJOQSQHYDOFIOX-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O2

> <MOLECULAR_WEIGHT>
206.245

> <EXACT_MASS>
206.105527699

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.933827309234976e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
21.52643579169267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-phenylbutanoyl)urea

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.4466692069999998

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.713573912678685

> <JCHEM_PKA_STRONGEST_BASIC>
-7.541872094867762

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
56.605900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

$$$$