4474777
  -OEChem-10051721083D

 25 25  0     0  0  0  0  0  0999 V2000
    1.5986    0.7545   -0.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034   -0.1693    0.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491    0.6344    0.6055 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2080   -1.4867    0.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -0.3100    0.2782 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8635    0.2926    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168   -0.2933   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8797   -0.7880    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728    0.4925   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810    1.5285   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -0.8063   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171   -0.0385    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    1.2621    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541   -1.0726   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415    0.9682    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    0.9338   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712   -0.9174    0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -0.9172   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356   -1.4062    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633   -1.4304   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054    2.5426    0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273   -1.6336   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731    2.0924    0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997   -2.0966   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324   -0.8819    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <DATABASE_ID>
DB07722

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCCOC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO4/c11-6-1-7-14-9-4-2-8(3-5-9)10(12)13/h2-5,11H,1,6-7H2

> <INCHI_KEY>
XHRNQMMJGWBTBU-UHFFFAOYSA-N

> <FORMULA>
C9H11NO4

> <MOLECULAR_WEIGHT>
197.1879

> <EXACT_MASS>
197.068807845

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.685421774581873e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
19.505561983838284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-nitrophenoxy)propan-1-ol

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.1254164666666666

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.89874281887176

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4056898910254922

> <JCHEM_POLAR_SURFACE_AREA>
72.6

> <JCHEM_REFRACTIVITY>
49.99940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$