1121
  Mrv0541 02231215152D          

 13 13  0  0  0  0            999 V2000
    3.7934   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.5221    0.0000 C   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
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  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
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01121

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB01121

> <SECONDARY_ACCESSION_NUMBERS>
APRD00089

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Phenacemide

> <SYNONYMS>
Phenacemide

> <INTERNATIONAL_BRANDS>
Phenurone

$$$$