NRO
  Mrv0541 02241214002D          

 22 23  0  0  0  0            999 V2000
   -1.2716    3.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    2.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    2.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -1.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548   -1.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -1.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192   -2.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807   -2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    1.0369    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2716    0.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861    1.4494    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8248   -0.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551   -1.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -3.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162   -1.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656   -2.8875    0.0000 O   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  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END
> <DATABASE_ID>
DB08302

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC\C(=C\C1=CC=C(O1)C1=CC(=CC=C1)C(O)=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H15NO5/c1-2-4-13(17(20)21)10-14-7-8-15(22-14)11-5-3-6-12(9-11)16(18)19/h3,5-10H,2,4H2,1H3,(H,18,19)/b13-10-

> <INCHI_KEY>
IRHZCQDCMUWUKV-RAXLEYEMSA-N

> <FORMULA>
C16H15NO5

> <MOLECULAR_WEIGHT>
301.294

> <EXACT_MASS>
301.095022595

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9991167715776492

> <JCHEM_AVERAGE_POLARIZABILITY>
31.156745308331693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{5-[(1Z)-2-nitropent-1-en-1-yl]furan-2-yl}benzoic acid

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.4611344846666663

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.946456796285064

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9179573544147233

> <JCHEM_POLAR_SURFACE_AREA>
93.58

> <JCHEM_REFRACTIVITY>
80.64900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08302

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid

$$$$