6604901
  -OEChem-10051720213D

 38 40  0     1  0  0  0  0  0999 V2000
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   -3.3826   -0.7276    1.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -0.2219   -0.2258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503   -0.5783   -0.5369 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   -1.3723   -1.4144 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    0.8186    1.4012 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305    0.1783    1.0298 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915   -1.2925   -0.7385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.5619   -0.5453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1645    0.3036    0.1975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0949    1.4615   -0.4897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3250   -0.0335   -0.6078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4910   -0.4755    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    0.0358    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -1.0732   -1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607   -0.6860   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9139   -1.0086    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -0.5949   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    0.8275    1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7863   -1.3221    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297    1.5876   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    0.4607    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03719

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNC(=O)[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7-,8-,12-/m1/s1

> <INCHI_KEY>
JADDQZYHOWSFJD-BMYQGPEFSA-N

> <FORMULA>
C12H16N6O4

> <MOLECULAR_WEIGHT>
308.2932

> <EXACT_MASS>
308.12330303

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.008224906167754047

> <JCHEM_AVERAGE_POLARIZABILITY>
29.83586120435823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-1.9971479269999999

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.80264753854588

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.393688104435011

> <JCHEM_PKA_STRONGEST_BASIC>
3.938605189442168

> <JCHEM_POLAR_SURFACE_AREA>
148.41

> <JCHEM_REFRACTIVITY>
74.5305

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$