Mrv1652304062013182D          

 17 16  0  0  0  0            999 V2000
 2503.0153 2502.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2503.0153 2501.3777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7384 2500.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.4532 2501.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7384 2500.1529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2503.0234 2499.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.4532 2499.7393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3004 2502.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5855 2502.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.8708 2502.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1560 2502.2032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.4410 2502.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.4410 2503.4401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.7262 2502.2032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7301 2502.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.4449 2502.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7301 2503.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063747

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H19N5O3/c1-5(10)7(15)14-6(8(16)17)3-2-4-13-9(11)12/h5-6H,2-4,10H2,1H3,(H,14,15)(H,16,17)(H4,11,12,13)/t5-,6-/m0/s1

> <INCHI_KEY>
SITWEMZOJNKJCH-WDSKDSINSA-N

> <FORMULA>
C9H19N5O3

> <MOLECULAR_WEIGHT>
245.283

> <EXACT_MASS>
245.148789492

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.94023145881484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-3.59

> <JCHEM_LOGP>
-3.683247142466084

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.746441849913964

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.657134321961584

> <JCHEM_PKA_STRONGEST_BASIC>
12.125607658133108

> <JCHEM_POLAR_SURFACE_AREA>
154.32

> <JCHEM_REFRACTIVITY>
71.22049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063747

> <GENERIC_NAME>
Alanylarginine

$$$$