Mrv1572004221605252D          

 19 20  0  0  0  0            999 V2000
    5.8225    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8225    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031    4.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    4.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    3.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    5.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    4.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836    4.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295    3.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879    5.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  4  0  0  0
 14 11  2  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019092

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(CN1C=CN=C1N(=O)=O)=NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)

> <INCHI_KEY>
CULUWZNBISUWAS-UHFFFAOYSA-N

> <FORMULA>
C12H12N4O3

> <MOLECULAR_WEIGHT>
260.253

> <EXACT_MASS>
260.090940262

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.161619943461424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-2-(2-nitro-1H-imidazol-1-yl)ethanimidic acid

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.6359669631792426

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.282089684658118

> <JCHEM_PKA_STRONGEST_BASIC>
4.366230941720082

> <JCHEM_POLAR_SURFACE_AREA>
96.22999999999999

> <JCHEM_REFRACTIVITY>
68.64529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benznidazole

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benznidazole

> <CAS>
22994-85-0

$$$$