Mrv1909 12081916482D          

 20 19  0  0  0  0            999 V2000
    2.3649   -2.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364    1.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    3.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364    0.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929    2.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    0.9528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -1.9346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360    2.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -1.5221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9360    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074    1.7778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2074    0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    2.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  1  0  0  0  0
  6 20  2  0  0  0  0
 15  7  1  6  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  2  0  0  0  0
 13  9  1  1  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02267

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6+/m0/s1

> <INCHI_KEY>
KDZOASGQNOPSCU-NTSWFWBYSA-N

> <FORMULA>
C10H18N4O6

> <MOLECULAR_WEIGHT>
290.2731

> <EXACT_MASS>
290.122634328

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.54850116002489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(E)-N''-[(4S)-4-amino-4-carboxybutyl]carbamimidamido]butanedioic acid

> <ALOGPS_LOGP>
-3.20

> <JCHEM_LOGP>
-5.851917609354382

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.2347413296189

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1357632280770917

> <JCHEM_PKA_STRONGEST_BASIC>
11.919745187910195

> <JCHEM_POLAR_SURFACE_AREA>
188.33000000000004

> <JCHEM_REFRACTIVITY>
65.01880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
immucillin G

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02267

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00565

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Argininosuccinate

$$$$