Mrv1652304062013472D          

 22 22  0  0  0  0            999 V2000
10019.449710022.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10020.166310021.6006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10020.880810022.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.595210021.6006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10022.310110022.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10023.024210021.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.738210022.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.452310021.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.168410022.0131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10025.882410021.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.882410020.7757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10026.596510022.0131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10022.310110022.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.024210023.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10021.595210023.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.880810022.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.166310020.7757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10018.065110022.0964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10017.396210021.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.651710020.8240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10018.478510020.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.733910021.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  1  0  0  0
  3  4  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  6  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
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 21 22  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB111908

> <DATABASE_NAME>
foodb

> <SMILES>
N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N7O3/c13-8(4-7-5-16-6-18-7)10(20)19-9(11(21)22)2-1-3-17-12(14)15/h5-6,8-9H,1-4,13H2,(H,16,18)(H,19,20)(H,21,22)(H4,14,15,17)/t8-,9-/m0/s1

> <INCHI_KEY>
NIKBMHGRNAPJFW-IUCAKERBSA-N

> <FORMULA>
C12H21N7O3

> <MOLECULAR_WEIGHT>
311.346

> <EXACT_MASS>
311.170587564

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.77489856789113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-3.52

> <JCHEM_LOGP>
-4.449345877345903

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.872860489072249

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4012755091681144

> <JCHEM_PKA_STRONGEST_BASIC>
12.026312422448019

> <JCHEM_POLAR_SURFACE_AREA>
183.0

> <JCHEM_REFRACTIVITY>
88.78219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-(3H-imidazol-4-yl)propanamido]-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB111908

> <GENERIC_NAME>
Histidylarginine

$$$$