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
> <DATABASE_ID>
DB01020

> <DATABASE_NAME>
drugbank

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

> <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>
YWXYYJSYQOXTPL-SLPGGIOYSA-N

> <FORMULA>
C6H9NO6

> <MOLECULAR_WEIGHT>
191.1388

> <EXACT_MASS>
191.042987025

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.6225670200869195e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
15.894390783454728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-0.7080970626666669

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.335085107437758

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5270337740067252

> <JCHEM_POLAR_SURFACE_AREA>
91.06000000000002

> <JCHEM_REFRACTIVITY>
37.07320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01020

> <SECONDARY_ACCESSION_NUMBERS>
APRD00528

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Isosorbide mononitrate

> <SYNONYMS>
IS 5-MN; IS-5-MN; IS-5MN; ISMN; Iso-5-mononitrate; Isosorbide 5-mononitrate; Isosorbide 5-nitrate; Isosorbide mononitrate; Isosorbide-5-mononitrate; Isosorbidi mononitras; Mononitrate d'isosorbide; Mononitrato de isosorbida; Monosorbitrate

> <PRODUCTS>
Apo-ismn; Dom-ismn; Imdur; Ismn; Ismo; Ismo Tab 20mg; Isorsorbide Mononitrate; Isosorbide; Isosorbide Mononitrate; Isosorbide Mononitrate ER; Isosorbide Mononitrate Extended Release; Isosorbide mononitrate; Monoket; PHL-ismn; PMS-ismn; Pro-ismn - 60

> <INTERNATIONAL_BRANDS>
Chemydur; Corangin; Dilatrate; Duride; Elantan; Etimonis; Imodur; Imtrate; Ismexin; Ismox; Isomon; Isomonit; Isonorm; Medocor; Monicor; Monit; Mono Corax; Mono Mack; Monocedocard; Monoclair; Monocord; Monodur Durules; Monolong; Monomax; Mononit; Monopront; Monosorb; Monosordil; Monotrate; Nitramin; Olicard; Olicardin; Orasorbil; Pertil; Plodin; Promocard; Sigacora; Solotrate; Sorbimon; Turimonit; Uniket; Vasdilat

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