68740
  Mrv0541 02231214392D          

 16 16  0  0  0  0            999 V2000
    2.5741   -0.9212    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   -1.2232    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135   -1.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155   -0.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -0.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189   -1.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -1.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030    0.7288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155    1.9984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    1.9984    0.0000 C   0  0  0  0  0  0  0  0  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
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2669

> <DATABASE_NAME>
t3db

> <SMILES>
OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)

> <INCHI_KEY>
XRASPMIURGNCCH-UHFFFAOYSA-N

> <FORMULA>
C5H10N2O7P2

> <MOLECULAR_WEIGHT>
272.0896

> <EXACT_MASS>
271.996323708

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.097260908269067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1-hydroxy-2-(1H-imidazol-1-yl)-1-phosphonoethyl]phosphonic acid

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-3.851108564002269

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.4203844443343967

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6570370453814713

> <JCHEM_PKA_STRONGEST_BASIC>
6.674963447469139

> <JCHEM_POLAR_SURFACE_AREA>
153.11

> <JCHEM_REFRACTIVITY>
52.157700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zoledronate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2669

> <NAME>
Zoledronate

> <CAS>
118072-93-8

> <SYNONYMS>
(1-Hydroxy-2-(1H-imidazol-1-yl)ethylidene)bisphosphonic acid; (1-Hydroxy-2-imidazol-1-ylethylidene)diphosphonic acid; Aclasta; Reclast; ZOL; Zoledronic acid; Zometa; Zometa Concentrate

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

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