Mrv1652306031607192D          

 22 24  0  0  0  0            999 V2000
   -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
   -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
   -1.3222    5.5902    0.0000 N   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
   -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
   -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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  2  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18  8  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043829

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N4O3/c15-10-3-1-9(2-4-10)12-6-5-11(21-12)7-16-18-8-13(19)17-14(18)20/h1-7H,8,15H2,(H,17,19,20)/b16-7+

> <INCHI_KEY>
UXUTWFLSENWVIM-FRKPEAEDSA-N

> <FORMULA>
C14H12N4O3

> <MOLECULAR_WEIGHT>
284.275

> <EXACT_MASS>
284.090940262

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
29.03487583144605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(E)-{[5-(4-aminophenyl)furan-2-yl]methylidene}amino]-4-hydroxy-2,5-dihydro-1H-imidazol-2-one

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.8550761456666662

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.518092007131926

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.265010651291281

> <JCHEM_PKA_STRONGEST_BASIC>
3.2245765946104488

> <JCHEM_POLAR_SURFACE_AREA>
104.42

> <JCHEM_REFRACTIVITY>
76.5719

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(E)-{[5-(4-aminophenyl)furan-2-yl]methylidene}amino]-4-hydroxy-5H-imidazol-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Aminodantrolene

> <CAS>
14663-28-6

$$$$