39836
  -OEChem-01272010553D

 31 30  0     1  0  0  0  0  0999 V2000
   -2.4621    1.6757    0.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0305    0.4373   -0.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745    2.0719    0.4074 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1166    1.6779    0.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100   -1.6759    0.7116 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932   -0.7870   -0.2471 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    0.0165    0.0110 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -2.1957   -0.3985 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019    1.3319    0.2268 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3545   -0.9161    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306   -1.5243   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380   -0.5244    0.9378 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5358   -1.9469   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005    0.5533   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744   -0.9803   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065    2.7864   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363   -1.6378    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -0.0324    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443   -2.4025   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -0.7937   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -0.1272    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645   -2.3838   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -2.7133    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910   -2.4081    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792   -1.4110    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645    2.5188   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576    3.6096   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484    3.1098   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2831    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213   -2.2709   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -3.0526   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  CHG  2   3  -1   9   1
M  END
> <DATABASE_ID>
DB12750

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)[C@@H](N)CCCNC(=N)N[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/t5-/m0/s1

> <INCHI_KEY>
KCWZGJVSDFYRIX-YFKPBYRVSA-N

> <FORMULA>
C7H15N5O4

> <MOLECULAR_WEIGHT>
233.228

> <EXACT_MASS>
233.112403983

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0000065041292654

> <JCHEM_AVERAGE_POLARIZABILITY>
22.352032271582676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S)-2-amino-5-(N'-nitrocarbamimidamido)pentanoate

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-1.1542264926666668

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.97043271423822

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.95192379924934

> <JCHEM_PKA_STRONGEST_BASIC>
8.033158702667315

> <JCHEM_POLAR_SURFACE_AREA>
143.37

> <JCHEM_REFRACTIVITY>
64.67429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-2-amino-5-(N'-nitrocarbamimidamido)pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$