10423570
  -OEChem-02242012353D

 36 37  0     0  0  0  0  0  0999 V2000
    2.9060    2.3691   -0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576   -2.4058    0.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195   -0.0251   -0.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178    0.8980   -0.5363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958   -1.4996   -0.3274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983    2.2794    0.6496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096   -0.4902   -1.6994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -0.0010    1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248   -0.0069    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730   -0.1069    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836   -1.2141    0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069    1.1946    0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480    1.1887    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   -1.2200    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070   -0.0187   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758    0.9881    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575   -1.3360    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208   -0.3574   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    2.8320   -1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -3.0684   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -0.8444    2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940    0.8689    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   -2.1545    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122    2.1429    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364   -2.2570    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621    2.4506    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668    3.0528    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5444   -0.9411   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173    3.0074   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268    2.1111   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    3.7772   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359   -2.4306   -2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233   -3.3528   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881   -3.9755   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4479   -1.4125   -1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5370    0.3386   -2.0892 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  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 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  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>
DBMET03026

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1O

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

> <INCHI_KEY>
HPOCGNHBIFZCAN-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>
0.9280035528152362

> <JCHEM_AVERAGE_POLARIZABILITY>
27.65359855525429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.1380132739999997

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.34027183117041

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.480177686351414

> <JCHEM_PKA_STRONGEST_BASIC>
7.154033050062152

> <JCHEM_POLAR_SURFACE_AREA>
116.50999999999999

> <JCHEM_REFRACTIVITY>
77.02710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+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

$$$$