9884642
  -OEChem-10061700073D

 46 47  0     1  0  0  0  0  0999 V2000
    2.7843   -1.3650   -1.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565   -2.4199    0.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2017    0.8097    0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    3.4796   -0.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347    4.9283    1.1101 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0513    5.3607   -0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    4.6984    0.2830 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6008   -3.1115   -0.0049 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3841   -2.2922    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997   -1.4813   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474   -2.2480   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074   -0.7491    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993    0.7169   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -1.5724    1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231   -4.2355    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -2.2713   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363   -0.5409   -1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    1.5065   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596   -0.8054    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474   -1.4252   -1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0599    0.0176    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    2.7859   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912    0.0618    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -0.6580   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2180    0.8104   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082   -3.6120   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -2.8129   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538    0.4466    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6885    1.3416   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -1.5898    2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189   -3.8402    2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416   -4.8832    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -4.8579    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653   -1.0761   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686   -0.2847   -2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443    0.9032   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    1.7587   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203   -0.2493    2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851   -1.9803   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584    0.5865    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    2.5246    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177    3.4070   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7478   -0.6682   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8575    1.2438   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6453   -0.1883   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0260    1.4557   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  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 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 27  1  0  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 19  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 24  2  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <DATABASE_ID>
DB06682

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC2=CC=C(C=C2C=C1)[C@H](C)C(=O)OCCCCO[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO6/c1-13(18(20)24-9-3-4-10-25-19(21)22)14-5-6-16-12-17(23-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3/t13-/m0/s1

> <INCHI_KEY>
AKFJWRDCWYYTIG-ZDUSSCGKSA-N

> <FORMULA>
C18H21NO6

> <MOLECULAR_WEIGHT>
347.367

> <EXACT_MASS>
347.1368874

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.19021643390266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(nitrooxy)butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.7174149699999997

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.801915487543419

> <JCHEM_POLAR_SURFACE_AREA>
87.9

> <JCHEM_REFRACTIVITY>
91.11469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naproxcinod

> <JCHEM_VEBER_RULE>
0

$$$$