12849769
  -OEChem-02242012033D

 36 37  0     0  0  0  0  0  0999 V2000
    3.0289   -1.9147   -0.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494    0.5728   -0.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861    2.8600    0.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078   -0.9902   -0.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846    1.4118   -0.4126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -2.2266    0.6191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2033    0.2555   -1.7774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870    0.1676    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435    0.2747    1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572    0.1646    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -0.8796    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    1.5290    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -0.7794    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    0.4749   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    1.6291    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660   -0.9832    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6405    1.3451    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1113    0.2242   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858   -3.1561    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    0.0204   -2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -0.6969    2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104    1.0129    2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570   -1.8290    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    2.4293    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987    2.3025    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436   -2.3579    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -3.0415    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737    3.5397    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -3.2554   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   -3.3132    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464   -3.9501   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    0.6345   -2.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    0.0235   -2.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690   -0.9950   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6161    1.1436   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5599   -0.6106   -2.1567 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 28  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 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 18  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 17 25  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
M  END
> <DATABASE_ID>
DBMET03021

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)

> <INCHI_KEY>
HWBPOLWLLFXEJY-UHFFFAOYSA-N

> <FORMULA>
C13H16N4O3

> <MOLECULAR_WEIGHT>
276.296

> <EXACT_MASS>
276.122240391

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9326642640577876

> <JCHEM_AVERAGE_POLARIZABILITY>
27.828571591923676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenol

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
1.1380132739999997

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.34071549020882

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.004909972190834

> <JCHEM_PKA_STRONGEST_BASIC>
7.155691514545697

> <JCHEM_POLAR_SURFACE_AREA>
116.50999999999999

> <JCHEM_REFRACTIVITY>
77.02710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(1R,3aS,3bR,9bS,11aS)-1-ethynyl-1-hydroxy-11a-methyl-2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$