44362947
  -OEChem-02242012373D

 40 41  0     1  0  0  0  0  0999 V2000
   -1.0308    1.2018   -2.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    2.3691    0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -2.4179    0.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383   -0.0629    0.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7589   -1.0313    0.6878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095    1.3732    0.7457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740   -2.2883   -0.6682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182    0.2349    2.0195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    0.0937   -1.6218 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4045    0.0521   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983    0.1049   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -1.1745   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538    1.2402   -0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077    1.2016   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634   -1.2132   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125   -0.0251    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -1.0371   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    1.2935   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419    0.1900    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    3.5788   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -3.5838   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638   -0.1002    2.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -0.7661   -2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -2.0667   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391    2.1682   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609    2.2525   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    1.2093   -3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -2.3630   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -3.1008   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851    4.4058    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064    3.6684    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    3.6933   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -3.6640    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -3.6398   -1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194   -4.4494    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2080   -0.1276    2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -0.9978    2.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.7951    2.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425    1.1287    2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6515   -0.6274    2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  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  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  2  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 19  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 18 26  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  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
M  END
> <DATABASE_ID>
DBMET03027

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(O)C1=CN=C(N)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6,11,19H,1-3H3,(H4,15,16,17,18)

> <INCHI_KEY>
ZQRSRBQVQNNQKD-UHFFFAOYSA-N

> <FORMULA>
C14H18N4O4

> <MOLECULAR_WEIGHT>
306.322

> <EXACT_MASS>
306.132805076

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9191367083334414

> <JCHEM_AVERAGE_POLARIZABILITY>
30.6305995054557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2,4-diaminopyrimidin-5-yl)(3,4,5-trimethoxyphenyl)methanol

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.20900372299999948

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.847543942026935

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.285405274565354

> <JCHEM_PKA_STRONGEST_BASIC>
7.057269902266759

> <JCHEM_POLAR_SURFACE_AREA>
125.74

> <JCHEM_REFRACTIVITY>
82.87089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+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

$$$$