455742
  -OEChem-01072017183D

 42 43  0     1  0  0  0  0  0999 V2000
   -2.9107    1.3450    1.0011 P   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3021   -0.5584   -0.7582 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674    0.8596    1.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    1.6117    1.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -1.7711    0.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180    0.1241   -0.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529    2.6134    0.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -5.1235   -0.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359    1.1068    2.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    0.6176   -1.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378   -1.5967   -1.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2947   -1.1567    0.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -1.1617    0.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    3.1316   -0.2708 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -3.4331    0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671    4.3580   -0.4290 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7688    5.4857   -0.5694 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.8512    2.3196   -0.7303 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9137    2.0660    0.4435 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3404    0.9336   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781    0.2469    0.2744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5292    1.8495    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -1.6083    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892   -2.0913    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -2.8930    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -3.9278    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819   -3.3473    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580    2.8010   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    2.8640    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    0.9125   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166    0.4494   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438    0.4229    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015    2.7451   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246    1.0018   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -0.8583    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -4.1175   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -3.8591   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -2.5099    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -4.0382    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150    3.4604    0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176    0.4704   -2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211   -2.2073   -2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 24  2  0  0  0  0
  7 40  1  0  0  0  0
  8 26  2  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 24  1  0  0  0  0
 15 26  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 22  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
M  CHG  2  16   1  17  -1
M  END
> <DATABASE_ID>
DB04542

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O10P2/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(24-8)4-23-27(21,22)25-26(18,19)20/h3,6-8H,2,4H2,1H3,(H,21,22)(H,12,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
QOYVAFWJURKBJG-XLPZGREQSA-N

> <FORMULA>
C10H15N5O10P2

> <MOLECULAR_WEIGHT>
427.2011

> <EXACT_MASS>
427.029414749

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4314724181105323

> <JCHEM_AVERAGE_POLARIZABILITY>
33.42836125005796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-0.8440736686666659

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2106479713289704

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.771920446589021

> <JCHEM_PKA_STRONGEST_BASIC>
-4.188442730666843

> <JCHEM_POLAR_SURFACE_AREA>
201.35999999999996

> <JCHEM_REFRACTIVITY>
83.4503

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-N''-(4-chlorophenyl)-N-hydroxyguanidine

> <JCHEM_VEBER_RULE>
0

$$$$