5326979
  -OEChem-10051720543D

 40 41  0     0  0  0  0  0  0999 V2000
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   -4.8363   -0.9178    1.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258   -3.1497   -0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487    0.4072   -0.7695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1395   -1.9193   -0.8982 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0861   -0.7226   -0.6669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070    1.6439   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479    1.9887    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177    0.3207    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977    0.7460    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305    0.0994    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779    1.5958    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -0.7412    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845    1.8092    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670   -0.5278    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9612    0.5591   -2.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    0.8823   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -0.8968    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9354   -0.8201   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876    0.6691   -0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   -1.1099    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555   -0.3269   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9512   -0.5451   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2060    1.5137    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2220    2.4532   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817    2.9299    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668    2.1137   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858    2.4593   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -1.7569    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587    2.8230    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064   -1.3581    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6021   -0.3269   -2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629    1.4133   -2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0128    0.7304   -2.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412    1.6485   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -1.5101    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    1.2829   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702   -1.8856    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5031   -1.9046   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138   -3.4681   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 19  2  0  0  0  0
  3  5  1  0  0  0  0
  3 40  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
  5 39  1  0  0  0  0
  6 23  3  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
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 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06971

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$