Mrv1652304032018432D          

 18 17  0  0  0  0            999 V2000
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -0.1914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  4  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 17  8  1  0  0  0  0
 18  4  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062225

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CCCNC(N)=N)C(O)=NC(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)

> <INCHI_KEY>
OSASDIVHOSJVII-UHFFFAOYSA-N

> <FORMULA>
C9H19N5O3S

> <MOLECULAR_WEIGHT>
277.344

> <EXACT_MASS>
277.120860189

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.703170408974444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-2.76

> <JCHEM_LOGP>
-5.059381346010371

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
4.020729740832446

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281288289660042

> <JCHEM_PKA_STRONGEST_BASIC>
12.002623868414425

> <JCHEM_POLAR_SURFACE_AREA>
157.81

> <JCHEM_REFRACTIVITY>
79.46849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-3-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062225

> <GENERIC_NAME>
Arginyl-Cysteine

$$$$