Mrv1909 12032016192D          

 24 25  0  0  0  0            999 V2000
    0.7127   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188    0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553    1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683    0.6207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678   -0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -0.6153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819   -0.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.8588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -1.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -1.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5687   -0.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819   -0.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  1  2  2  0  0  0  0
 11 14  1  0  0  0  0
  4  7  1  0  0  0  0
  9 15  1  0  0  0  0
  3  4  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  0  0  0  0
  8  9  2  0  0  0  0
 18 19  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  2  0  0  0  0
  2 23  1  0  0  0  0
  5  6  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15976

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB15976

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetroxoprim

> <SYNONYMS>
Tetroxoprim; Tetroxoprima; Tetroxoprime; Tetroxoprimum

$$$$