3324
  -OEChem-10051719143D

 42 43  0     0  0  0  0  0  0999 V2000
    3.6199    1.5080   -0.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277   -2.2130    0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2684    1.0234   -1.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -4.2366    1.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    1.2507    0.9952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9882    2.8415    0.5659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449   -0.6281   -0.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446    0.0376   -1.1877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491   -2.1611   -1.3302 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619   -0.0710    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945    0.6695    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    0.6147    1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    0.1254    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -1.5697    1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    0.6519    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    2.5583    1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930    1.6591   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106    1.3142   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    1.8187   -0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -3.5568    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6678   -0.8412   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449    3.3015   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796   -4.0969   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609    0.3875    2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    0.2664   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354    1.7256    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -0.4176    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659    1.1117    2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987   -0.4116    0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220   -0.2638   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -1.7229    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -2.0285    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360    3.2592    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2957    2.0086   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351    3.6459    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334    3.8052   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501    3.5412   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794   -3.9339   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433   -3.6114   -1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -5.1722   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546   -2.8640   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698   -2.3846   -1.8759 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 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  2  0  0  0  0
  9 21  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00426

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)OCC(CCN1C=NC2=CN=C(N)N=C12)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)

> <INCHI_KEY>
GGXKWVWZWMLJEH-UHFFFAOYSA-N

> <FORMULA>
C14H19N5O4

> <MOLECULAR_WEIGHT>
321.3318

> <EXACT_MASS>
321.143704121

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0044658162041475965

> <JCHEM_AVERAGE_POLARIZABILITY>
32.822540306674185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(acetyloxy)methyl]-4-(2-amino-9H-purin-9-yl)butyl acetate

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-0.4836860169999998

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.67717889134422

> <JCHEM_PKA_STRONGEST_BASIC>
3.652855459362169

> <JCHEM_POLAR_SURFACE_AREA>
122.22

> <JCHEM_REFRACTIVITY>
81.53530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$