Mrv1652304032018472D          

 26 27  0  0  0  0            999 V2000
   -6.1761    3.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970    2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531    4.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574    3.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9993    2.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    4.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632    4.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976    3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506    2.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0377    2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597    3.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1806    2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971    4.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    4.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    5.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134    5.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174    2.6310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    5.9051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    4.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    5.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570    1.7131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372    3.8783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174    4.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    5.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271    5.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 18 12  1  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 21  7  1  0  0  0  0
 21 17  1  0  0  0  0
 22  9  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  4  0  0  0
 23 15  2  0  0  0  0
 24 15  1  0  0  0  0
 25 16  2  0  0  0  0
 26 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062263

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CC1=CNC2=CC=CC=C12)C(O)=NC(CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N6O3/c18-12(8-10-9-22-13-5-2-1-4-11(10)13)15(24)23-14(16(25)26)6-3-7-21-17(19)20/h1-2,4-5,9,12,14,22H,3,6-8,18H2,(H,23,24)(H,25,26)(H4,19,20,21)

> <INCHI_KEY>
LCPVBXOHXMBLFW-UHFFFAOYSA-N

> <FORMULA>
C17H24N6O3

> <MOLECULAR_WEIGHT>
360.4109

> <EXACT_MASS>
360.190988664

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.12037949399666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-3.3574539032924515

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
4.072337163908876

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.346972302428176

> <JCHEM_PKA_STRONGEST_BASIC>
12.104863208018957

> <JCHEM_POLAR_SURFACE_AREA>
173.6

> <JCHEM_REFRACTIVITY>
107.4477

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062263

> <GENERIC_NAME>
Tryptophyl-Arginine

$$$$