Mrv1652304062013242D          

 26 27  0  0  0  0            999 V2000
 2501.6577 2499.1994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.6577 2500.0233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3694 2500.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0827 2500.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3694 2501.2603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.6557 2501.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9422 2501.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2288 2501.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5174 2501.2603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8039 2501.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8039 2502.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.0903 2501.2603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0827 2501.6711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3714 2498.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0848 2499.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3714 2497.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.1153 2499.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8604 2498.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4126 2497.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2196 2498.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.4745 2498.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9223 2499.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2283 2499.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1420 2500.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3351 2500.1924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9427 2498.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  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  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 23 24  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26  1  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063784

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N6O3/c18-12(5-3-7-21-17(19)20)15(24)23-14(16(25)26)8-10-9-22-13-6-2-1-4-11(10)13/h1-2,4,6,9,12,14,22H,3,5,7-8,18H2,(H,23,24)(H,25,26)(H4,19,20,21)/t12-,14-/m0/s1

> <INCHI_KEY>
QADCERNTBWTXFV-JSGCOSHPSA-N

> <FORMULA>
C17H24N6O3

> <MOLECULAR_WEIGHT>
360.418

> <EXACT_MASS>
360.190988657

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.3871892095742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-1.9242752993977996

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.659188704212404

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.758626754152866

> <JCHEM_PKA_STRONGEST_BASIC>
12.037418530188697

> <JCHEM_POLAR_SURFACE_AREA>
170.10999999999999

> <JCHEM_REFRACTIVITY>
106.926

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063784

> <GENERIC_NAME>
Arginyltryptophan

$$$$