884
  Mrv0541 02231215042D          

 17 17  0  0  0  0            999 V2000
    2.8075    1.4134    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344    1.1114    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325   -0.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    2.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    1.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    0.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896    2.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776    1.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -1.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054    0.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054   -0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054   -2.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2668

> <DATABASE_NAME>
t3db

> <SMILES>
OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)

> <INCHI_KEY>
IIDJRNMFWXDHID-UHFFFAOYSA-N

> <FORMULA>
C7H11NO7P2

> <MOLECULAR_WEIGHT>
283.1123

> <EXACT_MASS>
283.001074735

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.907355631641288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethyl]phosphonic acid

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-3.323865664200742

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.4431961069705728

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6802531022191398

> <JCHEM_PKA_STRONGEST_BASIC>
4.912099290314398

> <JCHEM_POLAR_SURFACE_AREA>
148.18

> <JCHEM_REFRACTIVITY>
57.1247

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
risedronate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2668

> <NAME>
Risedronate

> <CAS>
105462-24-6

> <SYNONYMS>
Acide risédroniqe; Acido risedronico; Acidum risedronicum; Actonel; Atelvia; Benet; NE-58095; Ridron; Risedronic acid; Risedronsäure

> <TYPES>
Organic Compound; Drug; Calcium Channel Blocker; Antihypocalcemic Agent; Bisphosphonate; Bone Density Conservation Agent; Antiresorptive; Metabolite; Synthetic Compound

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