4753
  -OEChem-10051719303D

 23 23  0     0  0  0  0  0  0999 V2000
    1.0820   -1.5844    0.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173   -0.5581    1.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249    0.2944   -0.4818 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515    1.3220   -0.1083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599   -0.3088   -1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -0.0444   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -1.0989   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742    1.2499   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -0.6300   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4284   -0.8540    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783    1.4948    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553    0.4429    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187    0.2745    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    0.5421   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -1.1640   -1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -2.1129   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967    2.0754   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112   -1.6730    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328    2.5045    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927    0.6336    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209    1.0503   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    1.9992   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570    1.4441    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  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 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01121

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)NC(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)

> <INCHI_KEY>
XPFRXWCVYUEORT-UHFFFAOYSA-N

> <FORMULA>
C9H10N2O2

> <MOLECULAR_WEIGHT>
178.1879

> <EXACT_MASS>
178.074227574

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.791598913215564e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
17.490252730049068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-phenylacetyl)urea

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.45911426366666663

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.746751429186203

> <JCHEM_PKA_STRONGEST_BASIC>
-7.835506239830043

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
47.4304

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$