Mrv1909 05082120102D          

 25 28  0  0  0  0            999 V2000
    1.9174    0.8110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684    1.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    1.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152    1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054    0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -0.1018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5506    0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234    0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942    1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427    0.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    1.6831    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0132    2.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424    1.2791    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7424    0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432   -0.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   -2.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332   -1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647   -2.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -2.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -0.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10 13  1  0  0  0  0
  1 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 21 25  2  0  0  0  0
 20 22  2  0  0  0  0
  6 25  1  6  0  0  0
M  CHG  2  13   1  15  -1
M  END
> <DATABASE_ID>
DB05419

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCC2=CC(=C(O)C=C2[C@H](C1)C1=C2OCCC2=CC=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O4/c1-20-7-5-13-9-17(21(23)24)18(22)10-15(13)16(11-20)14-4-2-3-12-6-8-25-19(12)14/h2-4,9-10,16,22H,5-8,11H2,1H3/t16-/m1/s1

> <INCHI_KEY>
XZPSYCOYKJRHKE-MRXNPFEDSA-N

> <FORMULA>
C19H20N2O4

> <MOLECULAR_WEIGHT>
340.379

> <EXACT_MASS>
340.142307132

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2965052932040687

> <JCHEM_AVERAGE_POLARIZABILITY>
34.961684889902905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-5-(2,3-dihydro-1-benzofuran-7-yl)-3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.0380139945855866

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.657615281412049

> <JCHEM_PKA_STRONGEST_BASIC>
8.796177566191634

> <JCHEM_POLAR_SURFACE_AREA>
75.84

> <JCHEM_REFRACTIVITY>
95.3061

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitoquinone cation mesylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05419

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ADX-10061

$$$$