630
  Mrv0541 02231214502D          

 14 13  0  0  0  0            999 V2000
    4.2365   -0.4851    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3101    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -1.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490   -1.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -0.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    1.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095   -0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    1.0544    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 14  1  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
M  END
> <DATABASE_ID>
DB00630

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)

> <INCHI_KEY>
OGSPWJRAVKPPFI-UHFFFAOYSA-N

> <FORMULA>
C4H13NO7P2

> <MOLECULAR_WEIGHT>
249.096

> <EXACT_MASS>
249.016724799

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5498642508042435

> <JCHEM_AVERAGE_POLARIZABILITY>
19.39735094005342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-4.190998026971535

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.453334585346659

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.690481352011787

> <JCHEM_PKA_STRONGEST_BASIC>
9.910686092584644

> <JCHEM_POLAR_SURFACE_AREA>
161.31

> <JCHEM_REFRACTIVITY>
47.3738

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00630

> <SECONDARY_ACCESSION_NUMBERS>
APRD00561

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Alendronic acid

> <SYNONYMS>
(4-amino-1-hydroxybutane-1,1-diyl)bis(phosphonic acid); (4-amino-1-hydroxybutylidene)bisphosphonic acid; 4-amino-1-hydroxybutane-1,1-diphosphonic acid; ABDP; Acide Alendronique; Acido Alendronico; Acidum Alendronicum; Alendronate; Alendronic acid

> <PRODUCTS>
Accel-alendronate; Ach-alendronate; Act Alendronate; Adrovance; Ag-alendronate; Ag-alendronate Sodium; Alendronate; Alendronate Sodium; Alendronate-70; Alendronate-cholecalciferol; Apo-alendronate; Apo-alendronate/vitamin D3; Auro-alendronate; Ava-alendronate; Binosto; Dom-alendronate; Dom-alendronate-FC; Fosamax; Fosamax Plus D; Fosavance; Gen-alendronate; Jamp Alendronate / Vitamin D3; Jamp Alendronate Sodium; Jamp-alendronate; M-alendronate; Mint-alendronate; Mylan-alendronate; Nra-alendronate; PHL-alendronate; PMS-alendronate; PMS-alendronate-FC; Q-alendronate; Ran-alendronate; Ratio Alendronate; Riva Alendronate; Riva-alendronate; Sandoz Alendronate; Sandoz Alendronate/cholecalciferol; Teva-alendronate; Teva-alendronate/cholecalciferol; Van-alendronate; Vantavo

> <INTERNATIONAL_BRANDS>
Alenotop; Alned; Arendal; Beenos; Berlex; Denfos; Densidron; Dronat; Durost; Fixopan; Forosa; Fosagen; Fosalen; Fosmin; Fostolin; Fosval; Huesobone; Lendrate; Oseolen; Ostemax

> <SALTS>
Alendronate calcium; Alendronate disodium; Alendronate sodium; Alendronate sodium anhydrous

$$$$