442
  Mrv0541 02231214412D          

 20 22  0  0  1  0            999 V2000
    5.0221    2.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433    2.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -0.5766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -1.9044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    0.2076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0598    1.2862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2757    1.5425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7896    0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250   -0.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985   -1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  2 14  1  0  0  0  0
  3 19  2  0  0  0  0
  9  4  1  1  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  1  0  0  0
 11 12  1  0  0  0  0
 13 16  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00442

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](CO)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1

> <INCHI_KEY>
QDGZDCVAUDNJFG-FXQIFTODSA-N

> <FORMULA>
C12H15N5O3

> <MOLECULAR_WEIGHT>
277.2792

> <EXACT_MASS>
277.117489371

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00012743347752814686

> <JCHEM_AVERAGE_POLARIZABILITY>
27.481306396759102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-6,9-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-1.4446591723333337

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.64341549857136

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.000797336514092

> <JCHEM_PKA_STRONGEST_BASIC>
3.1377716562440154

> <JCHEM_POLAR_SURFACE_AREA>
125.75999999999999

> <JCHEM_REFRACTIVITY>
71.0008

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00442

> <SECONDARY_ACCESSION_NUMBERS>
APRD00948

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Entecavir

> <SYNONYMS>
Anhydrous entecavir; Entecavir; Entecavir (anhydrous); Entecavir anhydrous; Entecavirum

> <PRODUCTS>
Accel-entecavir; Apo-entecavir; Auro-entecavir; Baraclude; Entecavir; Entecavir Accord; Entecavir Mylan; Entecavir Tablets; Jamp Entecavir; Mint-entecavir; PMS-entecavir; Sandoz Entecavir; Truemed Group LLC

> <INTERNATIONAL_BRANDS>
Barcavir; Caavirel; Entaliv; Teviral

> <SALTS>
Entecavir monohydrate; Entecavir triphosphate

$$$$