6076
  -OEChem-04011912303D

 34 37  0     1  0  0  0  0  0999 V2000
    4.5156    0.2791   -0.6420 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.8542   -0.0149    1.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -0.6361   -0.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4204    0.6259    0.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -2.5134   -0.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    1.6927   -1.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209   -0.3381   -1.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765    0.0756    0.3969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768    1.9002   -0.0529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033   -1.6203    0.1885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0567   -0.6269   -0.3878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444    1.7291   -0.6929 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067   -0.2287   -0.3650 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1801   -0.1747    1.1384 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8240   -1.1619   -0.4871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0169   -0.7498    0.7363 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1482    0.9272    1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -0.3579    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    1.4386    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783    0.7881   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5306    0.6214   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -1.6551   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    0.7525   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832   -1.1268    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -1.0775   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -1.6175    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    1.9107    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    0.9847    2.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -3.0705   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    2.0441    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938    2.1878   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776   -2.6398   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3239    1.5821   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540    2.6617   -0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6 31  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 18  2  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  2  0  0  0  0
 12 21  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02527

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
IVOMOUWHDPKRLL-KQYNXXCUSA-N

> <FORMULA>
C10H12N5O6P

> <MOLECULAR_WEIGHT>
329.2059

> <EXACT_MASS>
329.052519653

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.42295790219419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-2,7-dihydroxy-hexahydro-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-2-one

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-3.40173820516238

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.588619397105761

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8298860319777162

> <JCHEM_PKA_STRONGEST_BASIC>
3.942152409895532

> <JCHEM_POLAR_SURFACE_AREA>
154.84

> <JCHEM_REFRACTIVITY>
70.2895

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenspiride hydrochloride

> <JCHEM_VEBER_RULE>
0

$$$$