Mrv1652304062014102D          

 18 17  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
 2502.3086 2500.1529    0.0000 O   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  9  1  0  0  0  0
  1 16  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  8  1  0  0  0  0
  6  7  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  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064049

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H19N5O4/c10-5(4-15)7(16)14-6(8(17)18)2-1-3-13-9(11)12/h5-6,15H,1-4,10H2,(H,14,16)(H,17,18)(H4,11,12,13)/t5-,6-/m0/s1

> <INCHI_KEY>
RZEQTVHJZCIUBT-WDSKDSINSA-N

> <FORMULA>
C9H19N5O4

> <MOLECULAR_WEIGHT>
261.282

> <EXACT_MASS>
261.143704112

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.99724193290057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-3.82

> <JCHEM_LOGP>
-4.723810324317867

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.509801518678124

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.515481671402485

> <JCHEM_PKA_STRONGEST_BASIC>
12.064063474492716

> <JCHEM_POLAR_SURFACE_AREA>
174.54999999999998

> <JCHEM_REFRACTIVITY>
72.76419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064049

> <GENERIC_NAME>
Serylarginine

$$$$