Mrv1652306031609112D          

 33 36  0  0  0  0            999 V2000
    2.2302    4.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045    3.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790    3.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803    3.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330    2.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    2.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8073    3.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    2.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    2.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    2.0860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235    2.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    1.0941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    0.4640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085    3.8245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    0.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666   -1.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530    1.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    3.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    4.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775    3.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.0406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  5  2  0  0  0  0
 14  6  2  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 21 17  1  0  0  0  0
 21 20  2  0  0  0  0
 22 11  1  0  0  0  0
 23 15  2  0  0  0  0
 23 22  1  0  0  0  0
 24 18  2  0  0  0  0
 25 14  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 12  1  0  0  0  0
 27 16  2  0  0  0  0
 28 17  2  0  0  0  0
 29 19  2  0  0  0  0
 30 26  2  0  0  0  0
 31 26  2  0  0  0  0
 32  2  1  0  0  0  0
 32 19  1  0  0  0  0
 33 18  1  0  0  0  0
 33 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012891

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)C(=N\NC1=CC=C(C=C1)N(=O)=O)\C(=O)C1=NN2C(S1)=NC(=O)C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C20H14N6O6S/c1-2-32-19(29)15(23-22-11-7-9-12(10-8-11)26(30)31)16(27)18-24-25-14-6-4-3-5-13(14)17(28)21-20(25)33-18/h3-10,22H,2H2,1H3/b23-15+

> <INCHI_KEY>
KBAQMIYTOZVRBC-HZHRSRAPSA-N

> <FORMULA>
C20H14N6O6S

> <MOLECULAR_WEIGHT>
466.43

> <EXACT_MASS>
466.069553369

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
44.55639442830802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2E)-2-[2-(4-nitrophenyl)hydrazin-1-ylidene]-3-oxo-3-{5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]quinazolin-2-yl}propanoate

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
5.048911706

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0849694815549653

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9229662801505167

> <JCHEM_POLAR_SURFACE_AREA>
158.60999999999996

> <JCHEM_REFRACTIVITY>
130.05079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2E)-2-[2-(4-nitrophenyl)hydrazin-1-ylidene]-3-oxo-3-{5-oxo-[1,3,4]thiadiazolo[3,2-a]quinazolin-2-yl}propanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hydroperoxide, 1,1,3,3-tetramethylbutyl

> <CAS>
5809-08-5

> <SYNONYMS>
1,1,3,3-tetramethylbutyl hydroperoxide

$$$$