Mrv0541 08131209312D          

 20 19  0  0  0  0            999 V2000
   -1.2672   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -1.4940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9677   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7778   -3.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -0.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -1.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -0.5586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -2.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -4.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879   -3.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774   -0.8704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
  6 14  1  1  0  0  0
 14  7  2  0  0  0  0
  7 15  1  4  0  0  0
 16  8  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 19  9  1  0  0  0  0
  6 20  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB001026

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](CCCNC(N)=N)(N=C(O)CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/t6-/m0/s1

> <INCHI_KEY>
UMOXFSXIFQOWTD-LURJTMIESA-N

> <FORMULA>
C10H18N4O5

> <MOLECULAR_WEIGHT>
274.2737

> <EXACT_MASS>
274.127719706

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
26.291324862038664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-carbamimidamido-2-[(3-carboxy-1-hydroxypropylidene)amino]pentanoic acid

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-2.9720114012016547

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.0669344552055176

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.318862929749506

> <JCHEM_PKA_STRONGEST_BASIC>
12.155358162851524

> <JCHEM_POLAR_SURFACE_AREA>
169.08999999999997

> <JCHEM_REFRACTIVITY>
74.78189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N2-succinyl-L-arginine

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20179

> <GENERIC_NAME>
N2-Succinyl-L-arginine

$$$$