Mrv1909 12171921582D          

 19 20  0  0  0  0            999 V2000
   -0.0392   -1.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281   -2.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -1.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -3.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913   -2.0700    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3731   -3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044   -2.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627   -1.2630    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6753    0.2222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896   -1.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899    1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754    1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    2.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755    2.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
  5  7  1  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  2   6   1  10  -1
M  END
> <DATABASE_ID>
DB11989

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+](=O)C1=NC=CN1CC(=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>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.047809410176564e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
24.962759563403736

> <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)acetamide

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
1.3218759306666668

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.680958757040457

> <JCHEM_PKA_STRONGEST_BASIC>
0.1986335178629217

> <JCHEM_POLAR_SURFACE_AREA>
90.06

> <JCHEM_REFRACTIVITY>
67.11940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S,2R)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-(N'-methylcarbamimidamido)butyl]carbamoyl}-3-methylbutyl]carbamoyl}amino)carbamoyl]-2-phenylethyl]carbamoyl}-2-hydroxypropyl]-2-{[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]formamido}succinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11989

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Benznidazole

> <SYNONYMS>
Benznidazol; Benznidazole; Benznidazolum

> <PRODUCTS>
Benznidazole

$$$$