Mrv1652306031607222D          

 25 27  0  0  0  0            999 V2000
   -2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6050   -1.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -1.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376   -1.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3896   -1.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855   -1.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 17  8  2  0  0  0  0
 18 10  2  0  0  0  0
 18 12  1  4  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20  9  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043868

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=N/N1CC(O)=NC1=O)C1=CC=C(O1)C1=CC=C(C=C1)N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N4O4/c1-10(21)18-12-4-2-11(3-5-12)14-7-6-13(24-14)8-17-20-9-15(22)19-16(20)23/h2-8H,9H2,1H3,(H,18,21)(H,19,22,23)/b17-8+

> <INCHI_KEY>
KCHQFKQLAANEFF-CAOOACKPSA-N

> <FORMULA>
C16H14N4O4

> <MOLECULAR_WEIGHT>
326.312

> <EXACT_MASS>
326.101504947

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
33.663025520087984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-{5-[(1E)-[(4-hydroxy-2-oxo-2,5-dihydro-1H-imidazol-1-yl)imino]methyl]furan-2-yl}phenyl)ethanimidic acid

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.6491691373333333

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.6267484285899645

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.003319184972343

> <JCHEM_PKA_STRONGEST_BASIC>
0.9681857795916106

> <JCHEM_POLAR_SURFACE_AREA>
110.99

> <JCHEM_REFRACTIVITY>
87.48960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{5-[(1E)-[(4-hydroxy-2-oxo-5H-imidazol-1-yl)imino]methyl]furan-2-yl}phenyl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Acetamino-dantrolene

> <CAS>
41515-09-7

$$$$