165138
  -OEChem-11261922353D

 32 34  0     1  0  0  0  0  0999 V2000
    2.4025    0.1442    0.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490   -2.4550   -1.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550    1.8982    0.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8783    2.1027   -0.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    0.2675    0.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -1.2009    0.4283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316    2.1301   -0.4017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   -0.1412    0.0774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607   -2.4161    0.6690 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406   -0.6113    0.3871 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9279   -1.2584   -0.8570 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3499   -1.5194   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -0.3179    0.4650 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3149    0.8233   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122   -0.0391    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    1.5996   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959    1.0979   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443    1.0932   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018   -1.1976    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -1.3572    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128   -0.5871   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921   -2.4419    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440   -1.6506   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922   -0.6005    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728    1.1979   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2718    0.5131   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    2.1287   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -2.2231   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047   -2.0497    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983    2.1606    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868   -3.2206    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665   -2.5465    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 18  2  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 29  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 19  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03609

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,9+/m0/s1

> <INCHI_KEY>
OROIAVZITJBGSM-OBXARNEKSA-N

> <FORMULA>
C10H13N5O4

> <MOLECULAR_WEIGHT>
267.2413

> <EXACT_MASS>
267.096753929

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.311843580485693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-1.4983127143333335

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.541639491510978

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.968422326762763

> <JCHEM_PKA_STRONGEST_BASIC>
2.9867686305899848

> <JCHEM_POLAR_SURFACE_AREA>
134.99

> <JCHEM_REFRACTIVITY>
63.090599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]phenyl}difluoromethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$