282
  Mrv0541 02231214342D          

 13 12  0  0  0  0            999 V2000
    2.8075   -1.0743    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2492    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -1.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -0.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490   -0.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932    0.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208    1.3955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527    0.8652    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 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2665

> <DATABASE_NAME>
t3db

> <SMILES>
NCCC(O)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)

> <INCHI_KEY>
WRUUGTRCQOWXEG-UHFFFAOYSA-N

> <FORMULA>
C3H11NO7P2

> <MOLECULAR_WEIGHT>
235.0695

> <EXACT_MASS>
235.001074735

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
17.338067565065554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-4.536482727267307

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.4320105727980836

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6686214006842395

> <JCHEM_PKA_STRONGEST_BASIC>
9.855403863984701

> <JCHEM_POLAR_SURFACE_AREA>
161.31

> <JCHEM_REFRACTIVITY>
42.6188

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pamidronate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2665

> <NAME>
Pamidronate

> <CAS>
40391-99-9

> <SYNONYMS>
Acide pamidronique; Acido pamidronico; Acidum pamidronicum; Aminomux; Aredia; Pamidronate Disodium; Pamidronic acid; Pamimed; Ribodroat

> <TYPES>
Organic Compound; Amine; Drug; Antineoplastic Agent; Anti-Inflammatory Agent; Bisphosphonate; Bone Density Conservation Agent; Metabolite; Synthetic Compound

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