Mrv0541 02241203492D          

 20 19  0  0  0  0            999 V2000
    6.8071   -5.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5215   -4.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2361   -6.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926   -4.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9505   -6.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5215   -6.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -5.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9505   -7.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   -5.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926   -4.1555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3795   -4.9805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   -6.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9505   -4.9805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5215   -7.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8071   -6.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636   -4.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -6.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   -7.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2361   -7.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2361   -5.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012197

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CCONC(=N)NC(CC(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N4O7/c10-4(7(16)17)1-2-20-13-9(11)12-5(8(18)19)3-6(14)15/h4-5H,1-3,10H2,(H,14,15)(H,16,17)(H,18,19)(H3,11,12,13)

> <INCHI_KEY>
SGYMGUGIGTWWLU-UHFFFAOYSA-N

> <FORMULA>
C9H16N4O7

> <MOLECULAR_WEIGHT>
292.2459

> <EXACT_MASS>
292.101898886

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
26.744557922026736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3-(3-amino-3-carboxypropoxy)carbamimidamido]butanedioic acid

> <ALOGPS_LOGP>
-3.34

> <JCHEM_LOGP>
-6.1310713132245755

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.0414124792542925

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8968638446408148

> <JCHEM_PKA_STRONGEST_BASIC>
10.328879085982145

> <JCHEM_POLAR_SURFACE_AREA>
195.05999999999997

> <JCHEM_REFRACTIVITY>
82.63209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3-(3-amino-3-carboxypropoxy)carbamimidamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012197

> <GENERIC_NAME>
Canavaninosuccinate

$$$$