31593
  -OEChem-12171916583D

 31 32  0     0  0  0  0  0  0999 V2000
    0.3274   -1.8957   -0.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270    2.8575    0.8236 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6654    1.4231    0.8377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.6047    0.2034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893   -1.6118    1.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    1.0137   -0.7951 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    1.7045    0.5755 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5877   -1.2773    1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146   -1.9123    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331   -1.6289    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315   -0.6973    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033    0.7341    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -1.2297   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088    0.0521    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -0.3104   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459   -0.2062   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794    1.1882    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953    0.8259   -1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727    1.5753   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -2.2144    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920   -0.6688    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627   -2.3803    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513   -2.6627   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876   -1.3682    2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -2.3033   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -0.2376    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -0.8856   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   -0.2858   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    1.7722    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127    1.1270   -2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947    2.4600   -1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <DATABASE_ID>
DB11989

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CULUWZNBISUWAS-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$