5289554
  -OEChem-12241909093D

 34 33  0     1  0  0  0  0  0999 V2000
    3.6702   -0.1906    1.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875   -1.1766   -0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -1.0577   -0.3002 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3719    0.8984   -1.6802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397   -2.1952   -0.4180 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784   -0.0835   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.1216    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767    0.1044    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    0.9777   -0.2378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4281   -0.0537    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671   -1.1725   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293    0.9724   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620   -0.2420    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608    2.0971    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   -0.2455   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638   -0.9970    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560    2.0204   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    1.2950    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    1.0085   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    0.1948    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    1.8583    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187   -1.8301   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    0.4391    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427   -0.4727    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460    1.4024   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7304    0.4699   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564    0.0481   -2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    0.8357   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1791    2.8018   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829    1.7044    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0804    2.6479    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458   -2.9892   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5308   -2.2022   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0694   -0.9805    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 34  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  2  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB03710

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC\C(N)=N/CCC[C@H]([NH3+])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/p+1/t7-/m0/s1

> <INCHI_KEY>
KRILJVOCVSUPMA-ZETCQYMHSA-O

> <FORMULA>
C9H20N3O2

> <MOLECULAR_WEIGHT>
202.274

> <EXACT_MASS>
202.155551899

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.994012810734803

> <JCHEM_AVERAGE_POLARIZABILITY>
22.68639939487023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-4-[(E)-(1-aminobutylidene)amino]-1-carboxybutan-1-aminium

> <JCHEM_LOGP>
-1.8356026045259008

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.393028656840757

> <JCHEM_PKA_STRONGEST_BASIC>
11.805571468888873

> <JCHEM_POLAR_SURFACE_AREA>
103.32

> <JCHEM_REFRACTIVITY>
65.35220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$