65450
  -OEChem-12032011193D

 46 47  0     0  0  0  0  0  0999 V2000
    3.1566    0.2297   -0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    2.5626   -0.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604   -2.1349    0.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084   -0.8584   -0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269    0.6430   -0.8657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4875   -1.7096   -0.4017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021    2.2308    0.2954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0260   -0.9473   -2.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    0.1823    1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880    0.1656    1.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -0.9946    1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538    1.3752    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    0.2141    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -0.1101    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423    1.3910    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409   -0.9787    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726    0.8843    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154    0.4840    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5407   -1.3961    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375    0.4369   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0310   -0.6570   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    2.8730   -1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -2.9322   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249   -0.9535   -1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915    1.0869    2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -0.6061    2.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -1.9280    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190    2.3017    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -0.2847    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811    1.4688    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044   -2.2451    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342    1.1774   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3608    0.6545    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711    2.9232   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619    2.5144    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    2.9610   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    2.1080   -2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375    3.8326   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881   -2.3750   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -3.2591   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -3.8157   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4640   -0.1903   -2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2893   -1.9086   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7806   -0.7707   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057   -1.9660   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9305   -0.2438   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  2  0  0  0  0
  5 21  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  2  0  0  0  0
  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 21  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15976

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCCOC1=C(OC)C=C(CC2=C(N)N=C(N)N=C2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)

> <INCHI_KEY>
WSWJIZXMAUYHOE-UHFFFAOYSA-N

> <FORMULA>
C16H22N4O4

> <MOLECULAR_WEIGHT>
334.376

> <EXACT_MASS>
334.164105204

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5590164444240544

> <JCHEM_AVERAGE_POLARIZABILITY>
34.88161040755854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl}pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.2369318216666672

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.33432483448521

> <JCHEM_PKA_STRONGEST_BASIC>
7.156312886210871

> <JCHEM_POLAR_SURFACE_AREA>
114.74000000000001

> <JCHEM_REFRACTIVITY>
92.5529

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetroxoprim

> <JCHEM_VEBER_RULE>
0

$$$$