1020
  Mrv0541 02231215112D          

 15 16  0  0  1  0            999 V2000
    3.2642   -1.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    0.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092    1.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858   -1.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472    1.9810    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6501    0.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    1.1963    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0488   -0.0149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0488   -0.8399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2642    0.2402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8296   -1.0913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7792   -0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110   -0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497    0.6452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497   -1.4999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
 10  3  1  1  0  0  0
 11  4  1  6  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  6  0  0  0
  9 11  1  0  0  0  0
  9 15  1  6  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <DRUGBANK_ID>
DB01020

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Isosorbide Mononitrate

> <SYNONYMS>
IHD; ISMN; Isosorbidi Mononitras [Latin]; Mononitrate d'Isosorbide [French]; Mononitrato de Isosorbida [Spanish]; Monosorbitrate

> <BRANDS>
Conpin; Conpin Retardkaps; Corangin; Corangin Sr; Duride; Edistol; Elantan; Elantan Long; Elantan Retard; Epicordin; Etimonis; Fem-Mono; Imazin; Imdur; Imdur 60; Imdur Durules; Imodur; Imtrate; IS 5MN; Ismexin; Ismn Abz; ISMN AL; Ismn Apogepha; Ismn Atid; Ismn Basics; Ismn Heumann; Ismn Hexal; Ismn Lannacher; Ismn Stada; Ismo; Ismo-20; Ismox; Isomon; Isomonat; Isomonit; Isopen-20; Iturol; Medocor; Monicor; Monis; Monisid; Monit; Monit 20; Monizid; Mono Corax; Mono Corax Retard; Mono Mack; Mono-Mack; Mono-Sanorania; Monocedocard; Monoclair; Monocord 20; Monocord 40; Monocord 50 Sr; Monodur Durules; Monoket; Monoket Od; Monoket Retard; Monolong; Monolong 40; Monolong 60; Mononit; Mononit 20; Mononit 40; Mononit Retard 50; Monopront; Monosigma; Monosorb; Monosordil; Monotrate; Multitab; Nitex; Nitramin; Olicard; Olicardin; Orasorbil; Pentacard; Pentacard 20; Percorina; Pertil; Plodin; Promocard; Sigacora; Sorbimon; Titarane; Turimonit; Uniket; Vasdilat; Vasotrate

> <CHEMICAL_FORMULA>
C6H9NO6

> <MOLECULAR_WEIGHT>
191.1388

> <EXACT_MASS>
191.042987025

> <IUPAC_NAME>
(3R,3aS,6S,6aR)-6-hydroxy-hexahydrofuro[3,2-b]furan-3-yl nitrate

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1

> <INCHI_KEY>
InChIKey=YWXYYJSYQOXTPL-SLPGGIOYSA-N

> <SMILES>
O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)O[N+]([O-])=O

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-0.48

> <ALOGPS_LOGS>
-0.53

> <JCHEM_POLARIZABILITY>
15.85

> <JCHEM_POLAR_SURFACE_AREA>
93.74

> <JCHEM_REFRACTIVITY>
38.08

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
5.70e+01 g/l

$$$$