5578
  -OEChem-10051719153D

 39 40  0     0  0  0  0  0  0999 V2000
   -2.6987    2.5018    0.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -2.1358   -0.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726    0.3515   -0.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404   -0.9052   -0.7646 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224    1.4185   -0.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -2.4149    0.1769 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815    0.6079   -1.6816 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829   -0.3313    1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528   -0.1509    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -0.1025    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -1.2361    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638    1.1031    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    1.2718    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -1.0674   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514    0.1866   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016   -1.1049    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843    1.1476    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945    0.3616   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122    3.3649   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -2.9217    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701    0.0555   -2.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    0.3682    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453   -1.3085    2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -2.2209    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727    1.9535    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    2.0000    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -2.7382    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044   -3.1115   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431    2.9157   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408    3.5850   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556    4.3018   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4286   -2.3133    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -3.3698    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334   -3.7236   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501   -0.9600   -2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    0.1809   -2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903    0.7505   -2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580    1.5430   -1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710   -0.1541   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  2  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 18  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 17 26  1  0  0  0  0
 19 29  1  0  0  0  0
 19 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
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00440

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)

> <INCHI_KEY>
IEDVJHCEMCRBQM-UHFFFAOYSA-N

> <FORMULA>
C14H18N4O3

> <MOLECULAR_WEIGHT>
290.3177

> <EXACT_MASS>
290.137890462

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9345394439839796

> <JCHEM_AVERAGE_POLARIZABILITY>
29.71370223005637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.2839073299999995

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.33440529178666

> <JCHEM_PKA_STRONGEST_BASIC>
7.156319189418075

> <JCHEM_POLAR_SURFACE_AREA>
105.50999999999999

> <JCHEM_REFRACTIVITY>
81.5094

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$