Mrv1572004201615522D          

 19 20  0  0  0  0            999 V2000
   -2.2438    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583    5.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    3.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    4.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    3.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833    5.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    3.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    3.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682    6.5731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    4.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0887    6.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326    7.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237    2.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382    5.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853    3.3986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  7  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  2  0  0  0  0
 17  5  1  0  0  0  0
 17  9  1  0  0  0  0
 18  7  1  0  0  0  0
 18 10  1  0  0  0  0
 19  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016117

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(\C(O)=N)C1=CC=CO1)C1=CC=C(O1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6-

> <INCHI_KEY>
LYAHJFZLDZDIOH-VURMDHGXSA-N

> <FORMULA>
C11H8N2O5

> <MOLECULAR_WEIGHT>
248.194

> <EXACT_MASS>
248.043321366

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
23.144330918141083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-(furan-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enimidic acid

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
-0.6782674173223245

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8399204661668396

> <JCHEM_PKA_STRONGEST_BASIC>
10.242360950243139

> <JCHEM_POLAR_SURFACE_AREA>
116.18

> <JCHEM_REFRACTIVITY>
71.6306

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furylfuramide

> <JCHEM_VEBER_RULE>
0

> <NAME>
AF-2 [2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide]

> <CAS>
3688-53-7

$$$$