incadronic acid
  CDK     0223171735
null
 17 17  0  0  0  0  0  0  0  0999 V2000
    0.9273   -2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129   -2.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418   -2.6879    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -1.4514    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5015   -2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -3.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562   -2.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553   -3.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024   -1.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418   -1.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159   -0.7370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174   -2.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858   -1.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -2.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583   -2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -1.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  3  6  2  0  0  0  0 
  3  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  4  9  2  0  0  0  0 
  4 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
  5 12  1  0  0  0  0 
  5 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 16 17  1  0  0  0  0 
M  END
> <ID>
CHEBI:135189

> <NAME>
incadronic acid

> <STAR>
2

> <SYNONYM>
YM175; YM-175; incadronate disodium hydrate; incadronate disodium; incadronate; icandronate; cimadronic acid; cimadronate

> <FORMULA>
C8H19NO6P2

> <MASS>
287.187

> <MONOISOTOPIC_MASS>
287.06876

> <CHARGE>
0

> <SMILES>
C(NC1CCCCCC1)(P(=O)(O)O)P(=O)(O)O

> <INCHI>
InChI=1S/C8H19NO6P2/c10-16(11,12)8(17(13,14)15)9-7-5-3-1-2-4-6-7/h7-9H,1-6H2,(H2,10,11,12)(H2,13,14,15)

> <INCHIKEY>
LWRDQHOZTAOILO-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
124351-85-5

$$$$