448726
  -OEChem-01032016003D

 44 46  0     1  0  0  0  0  0999 V2000
   -0.1761    2.1258    0.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693   -0.4453    2.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    4.3180   -0.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387   -1.4899   -1.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622   -0.7543   -1.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051    0.5109    0.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    0.1217    0.4493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874    0.4484   -1.8004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -0.7613    1.5433 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264   -2.1742    1.2818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2788   -1.4978    0.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6620   -0.9899   -1.9529 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    0.5597    0.1712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4394   -0.1763    0.9630 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2510    2.0122    0.5497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7121    0.8278    1.0115 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7352    3.0112   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353   -0.2041    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602   -0.8848   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    0.8811   -1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539   -0.2315   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714   -1.1837    0.2168 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7706   -1.7250   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681   -0.9103   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706   -1.3884    1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    0.4216   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -1.1364    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811    2.2568    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549    0.9006    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    0.5233    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    2.8643   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    2.9312   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653   -1.0006    2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    1.4581   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3120   -0.2615    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    4.9385   -0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694   -2.6481   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7797   -1.9238   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095   -1.7664    2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454   -2.4177    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304   -1.8706    2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3572   -0.5533   -2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5398   -1.4897   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -1.1251   -2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 33  1  0  0  0  0
  3 17  1  0  0  0  0
  3 36  1  0  0  0  0
  4 19  2  0  0  0  0
  5 23  1  0  0  0  0
  5 44  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  9 18  2  0  0  0  0
  9 25  1  0  0  0  0
 10 22  1  0  0  0  0
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 11 24  1  0  0  0  0
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 19 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  2  0  0  0  0
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 23 38  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04024

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])[C@@H](CO)C(=O)N([H])[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C12)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N7O5/c14-5(1-21)12(24)19-7-6(2-22)25-13(9(7)23)20-4-18-8-10(15)16-3-17-11(8)20/h3-7,9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,7+,9+,13+/m0/s1

> <INCHI_KEY>
ITDKSTILAWHDJI-AYEBZEFBSA-N

> <FORMULA>
C13H19N7O5

> <MOLECULAR_WEIGHT>
353.3339

> <EXACT_MASS>
353.144766753

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8841130841172802

> <JCHEM_AVERAGE_POLARIZABILITY>
33.54058228932236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-N-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-hydroxypropanamide

> <JCHEM_LOGP>
-3.781274632333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.017069067520874

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.170338665286318

> <JCHEM_PKA_STRONGEST_BASIC>
7.848702878951783

> <JCHEM_POLAR_SURFACE_AREA>
194.66

> <JCHEM_REFRACTIVITY>
83.69420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$