Mrv1652304062013222D          

 18 17  0  0  0  0            999 V2000
 2502.4990 2500.0010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.7850 2499.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0710 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3570 2499.5877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.6429 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9289 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2149 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5009 2499.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7869 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7869 2500.8255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2496.0729 2499.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3570 2498.7633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0710 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2130 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.9270 2500.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2130 2498.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4990 2500.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2130 2501.2366    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063770

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H19N5O3S/c10-5(2-1-3-13-9(11)12)7(15)14-6(4-18)8(16)17/h5-6,18H,1-4,10H2,(H,14,15)(H,16,17)(H4,11,12,13)/t5-,6-/m0/s1

> <INCHI_KEY>
OSASDIVHOSJVII-WDSKDSINSA-N

> <FORMULA>
C9H19N5O3S

> <MOLECULAR_WEIGHT>
277.34

> <EXACT_MASS>
277.120860666

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.139032145326087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-2.93

> <JCHEM_LOGP>
-3.705890267553139

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.039984535406466

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.585765277442651

> <JCHEM_PKA_STRONGEST_BASIC>
11.983197068688659

> <JCHEM_POLAR_SURFACE_AREA>
154.31999999999996

> <JCHEM_REFRACTIVITY>
78.9468

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063770

> <GENERIC_NAME>
Arginylcysteine

$$$$