2NI
  Mrv0541 02241213062D          

 23 24  0  0  0  0            999 V2000
   -1.4329    0.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    0.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -0.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329   -0.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473   -0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473   -1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -1.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763   -1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763   -0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -0.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -1.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0052   -2.3577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    0.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250    0.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    0.5298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540   -0.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684    1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    0.5298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9974    0.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  3  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06971

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CCOC1=CC=C(C=C1)C1=CC=C(C=C1)C#N)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O3/c1-20(17(21)19-22)10-11-23-16-8-6-15(7-9-16)14-4-2-13(12-18)3-5-14/h2-9,22H,10-11H2,1H3,(H,19,21)

> <INCHI_KEY>
GVMUNGGWXRKCEU-UHFFFAOYSA-N

> <FORMULA>
C17H17N3O3

> <MOLECULAR_WEIGHT>
311.3352

> <EXACT_MASS>
311.126991425

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0008663727163749995

> <JCHEM_AVERAGE_POLARIZABILITY>
33.49415806161173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-({4'-cyano-[1,1'-biphenyl]-4-yl}oxy)ethyl]-3-hydroxy-1-methylurea

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.2277076996666665

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.76166444807464

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.062013498401148

> <JCHEM_PKA_STRONGEST_BASIC>
-4.847426086280248

> <JCHEM_POLAR_SURFACE_AREA>
85.59

> <JCHEM_REFRACTIVITY>
86.1106

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06971

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{2-[(4'-CYANO-1,1'-BIPHENYL-4-YL)OXY]ETHYL}-N'-HYDROXY-N-METHYLUREA

$$$$