9969613
  -OEChem-10051720543D

 42 46  0     0  0  0  0  0  0999 V2000
   -1.3366    2.6815    1.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408    2.5577   -0.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903    1.9508   -0.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -2.5908    0.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558   -1.3736   -0.0960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -0.8169    0.5406 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864   -0.3180   -0.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259   -1.8536    0.2478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    2.4624    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940    2.3916   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    2.3193    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376    2.0976   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096   -1.6779   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    2.1738   -1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873    2.7420    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    2.0252   -1.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -1.9766   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -1.6863    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895   -2.2884    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721   -2.2838   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820   -1.9932    1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112   -1.3260   -1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915   -1.0592    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897    0.6715   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -1.5436    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -0.9821   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    0.5002   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2675   -0.8034    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    2.3771    1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    2.1173   -2.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    3.7200    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528    1.9637    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741    1.8526   -2.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227   -1.9848   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -1.4613    2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330   -2.5160   -1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -1.9987    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396   -1.5253   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904   -1.0106    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0558   -0.8440   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    1.3213   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3223   -1.0469    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 23  2  0  0  0  0
  6 26  1  0  0  0  0
  7 24  2  0  0  0  0
  7 25  1  0  0  0  0
  8 25  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 26  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 28  2  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07008

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1OC2=C(O1)C=C(OC1=CC=NC(OC3=CC=C(C=C3)N3C=CN=C3)=N1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H14N4O4/c1-3-15(4-2-14(1)24-10-9-21-12-24)28-20-22-8-7-19(23-20)27-16-5-6-17-18(11-16)26-13-25-17/h1-12H,13H2

> <INCHI_KEY>
XPXGYINSBORUMM-UHFFFAOYSA-N

> <FORMULA>
C20H14N4O4

> <MOLECULAR_WEIGHT>
374.3496

> <EXACT_MASS>
374.101504956

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.10202915820992578

> <JCHEM_AVERAGE_POLARIZABILITY>
36.27323915059759

> <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]pyrimidine

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.709951333

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.055455357992716

> <JCHEM_POLAR_SURFACE_AREA>
80.52

> <JCHEM_REFRACTIVITY>
109.1787

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$