Mrv1572004201615522D          

 17 18  0  0  0  0            999 V2000
    1.6689   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -4.7887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -2.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056   -3.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.1802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332   -5.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -4.2117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  2  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  4  0  0  0
 14 12  2  0  0  0  0
 15 12  2  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  3  1  0  0  0  0
 17  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016116

> <DATABASE_NAME>
chemdb

> <SMILES>
OC=NNC1=NC(=CS1)C1=CC=C(O1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11)

> <INCHI_KEY>
DUWYZHLZDVCZIO-UHFFFAOYSA-N

> <FORMULA>
C8H6N4O4S

> <MOLECULAR_WEIGHT>
254.22

> <EXACT_MASS>
254.010975863

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
22.880403672679172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]carbohydrazonic acid

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.8464831763071745

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3074053305206483

> <JCHEM_PKA_STRONGEST_BASIC>
1.9711979810848326

> <JCHEM_POLAR_SURFACE_AREA>
116.46999999999998

> <JCHEM_REFRACTIVITY>
58.59250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nefurthiazole

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-(2-Formylhydrazino)-4-(5-nitro-2-furyl)thiazole

> <CAS>
3570-75-0

$$$$