
  Mrv0541 02231218192D          

 20 19  0  0  1  0            999 V2000
    6.0598   -4.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7742   -4.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4887   -4.9331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2032   -4.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9177   -4.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6322   -4.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3466   -4.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4887   -5.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9177   -5.7581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0611   -4.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7756   -4.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4901   -4.5206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2046   -4.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4901   -3.6956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2032   -6.1706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7742   -6.1706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478   -4.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573   -5.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2048   -5.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9189   -4.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 11 12  1  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
 17  1  2  0  0  0  0
 18  1  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000224

> <DATABASE_NAME>
M2MDB

> <SMILES>
N[C@@H](CCCNC(=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-WDSKDSINSA-N

> <FORMULA>
C10H18N4O6

> <MOLECULAR_WEIGHT>
290.2731

> <EXACT_MASS>
290.122634328

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
27.59890080710059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{3-[(4S)-4-amino-4-carboxybutyl]carbamimidamido}butanedioic acid

> <ALOGPS_LOGP>
-3.25

> <JCHEM_LOGP>
-5.797998694414509

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.234818865861278

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1364394242772287

> <JCHEM_PKA_STRONGEST_BASIC>
12.386778740975123

> <JCHEM_POLAR_SURFACE_AREA>
185.82999999999998

> <JCHEM_REFRACTIVITY>
75.3116

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
argininosuccinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
