391
  Mrv0541 02241213092D          

 29 33  0  0  0  0            999 V2000
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   -2.8774   -2.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620   -2.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -3.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620   -4.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774   -3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -4.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7340   -2.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0195   -1.3265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4094   -0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384   -0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -1.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8384   -1.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -1.7390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585   -2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -2.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391   -2.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 25 29  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07029

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(OC2=CC=C(C=C2)N2C=CN=C2)=NC(OC2=CC3=C(OCO3)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16N4O4/c1-14-10-20(28-17-6-7-18-19(11-17)27-13-26-18)24-21(23-14)29-16-4-2-15(3-5-16)25-9-8-22-12-25/h2-12H,13H2,1H3

> <INCHI_KEY>
QQBNDYARFVOEGW-UHFFFAOYSA-N

> <FORMULA>
C21H16N4O4

> <MOLECULAR_WEIGHT>
388.3761

> <EXACT_MASS>
388.11715502

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.10206119192682567

> <JCHEM_AVERAGE_POLARIZABILITY>
38.46018969414031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2H-1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]-6-methylpyrimidine

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.841321502

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.055577921036899

> <JCHEM_POLAR_SURFACE_AREA>
80.52

> <JCHEM_REFRACTIVITY>
113.7702

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07029

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-6-METHYLPYRIMIDINE

$$$$