5287494
  -OEChem-12131919483D

 36 35  0     1  0  0  0  0  0999 V2000
   -4.5550    0.9281    1.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505   -0.1705   -0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799    0.3659   -0.2963 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005   -0.0811    0.1721 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2454   -2.0760   -0.4395 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    2.2028   -0.2298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    0.4783   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181   -0.2466    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    1.2447   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2611   -0.9910    0.5410 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1882    0.8410   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.3202    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151   -0.0642    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936   -0.8731    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123   -1.8786   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    1.1841   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -0.2472   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452    0.4909    1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -0.9622    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    1.7474   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258    1.9915    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -1.4305    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -0.6395   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302    1.0104    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    0.8307   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   -1.0597    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529   -1.3776    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5135   -0.5176    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0999   -1.7046   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545   -2.6920   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8352   -1.4056   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2113   -2.6901   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272   -2.3252   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127    2.5651   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467    2.8837   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004    1.5268    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 36  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 11  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB02644

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AOMXURITGZJPKB-ZETCQYMHSA-O/SDF?record_type=3d

> <SMILES>
[H]N([H])[C@@H](CCCN([H])C(\N([H])[H])=[N+](/[H])CCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H20N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/p+1/t7-/m0/s1

> <INCHI_KEY>
AOMXURITGZJPKB-ZETCQYMHSA-O

> <FORMULA>
C9H21N4O2

> <MOLECULAR_WEIGHT>
217.2886

> <EXACT_MASS>
217.166450936

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.438118641645946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-[amino({[(4S)-4-amino-4-carboxybutyl]amino})methylidene](propyl)azanium

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-2.0595311834812584

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2859699116195156

> <JCHEM_PKA_STRONGEST_BASIC>
12.25962945221811

> <JCHEM_POLAR_SURFACE_AREA>
115.33999999999999

> <JCHEM_REFRACTIVITY>
68.89240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-({[3-(4-{3-[(3-nitro-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]carbamoyl}oxy)propyl N-[3-(4-{3-[(3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]carbamate

> <JCHEM_VEBER_RULE>
0

$$$$