164252
  -OEChem-05082116103D

 45 48  0     1  0  0  0  0  0999 V2000
   -2.2834   -0.7763   -1.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -2.7047    1.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538   -0.8901   -0.5681 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5457   -2.6002    0.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418    3.5437   -0.0432 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.4020   -1.4852   -0.0091 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7879    1.0599   -0.0484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7682    2.4039    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794    0.3710   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622    0.1763    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    0.9954   -0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    3.4567   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688    2.3429   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136   -0.6495   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731   -1.4584   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816   -0.8787    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132    0.1861    1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096   -2.2745   -1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462    0.3620   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    4.7962    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962   -1.5118   -2.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355   -1.4943    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1228   -1.4663    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178   -0.8754   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875   -0.6288    2.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001    1.3053   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    2.6645    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295    2.2998    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758    3.3698    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122    4.3961   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    2.6085   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    2.2873   -2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -1.3989    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238   -3.2950   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925   -2.2932   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    0.7974    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    0.8682   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105    4.9187    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    5.6602    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406    4.8378    1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267   -2.1885   -3.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691   -0.7864   -2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9399   -2.1084    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180   -0.6168    3.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -2.8542    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 45  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 15 18  1  0  0  0  0
 15 23  1  0  0  0  0
 16 22  1  0  0  0  0
 16 33  1  0  0  0  0
 17 25  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 24  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <DATABASE_ID>
DB05419

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XZPSYCOYKJRHKE-MRXNPFEDSA-N/SDF?record_type=3d

> <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

$$$$