119032
  -OEChem-10051722463D

 37 38  0     0  0  0  0  0  0999 V2000
   -0.7156   -1.5560    0.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102    1.6670   -1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1904    0.7928   -0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715   -0.2160   -1.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991    2.5444    1.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030    1.4221    1.3478 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4342    2.6648   -0.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949    1.7144    0.2647 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.9190   -1.1741    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -1.7925    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844   -0.9381    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667   -0.5278   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -2.2586   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856   -0.2669    0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349    0.6613   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -2.8707   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -3.1069   -1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832   -0.7276   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235   -1.5445    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7599    0.8334    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484   -1.3722    1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4165   -0.1833    0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    2.5863   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947    3.6488   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -0.0960    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -2.4521   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    0.1295    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9108   -0.8427    0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471   -3.5308   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -3.9509   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365   -2.4884    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2872    1.7566   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2612   -2.1650    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4484   -0.0495    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614    3.1930   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780    4.3569   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    4.1890   -1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 18  2  0  0  0  0
  5 23  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <DATABASE_ID>
DB12445

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)OC1=CC=CC=C1C(=O)OC1=CC=CC(CO[N+]([O-])=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13NO7/c1-11(18)23-15-8-3-2-7-14(15)16(19)24-13-6-4-5-12(9-13)10-22-17(20)21/h2-9H,10H2,1H3

> <INCHI_KEY>
IOJUJUOXKXMJNF-UHFFFAOYSA-N

> <FORMULA>
C16H13NO7

> <MOLECULAR_WEIGHT>
331.28

> <EXACT_MASS>
331.069201763

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.600082913569583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(nitrooxy)methyl]phenyl 2-(acetyloxy)benzoate

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.173107077

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.016756893445287

> <JCHEM_POLAR_SURFACE_AREA>
104.97000000000003

> <JCHEM_REFRACTIVITY>
81.499

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(nitrooxy)methyl]phenyl 2-(acetyloxy)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$