Mrv1652304062014052D          

 22 23  0  0  0  0            999 V2000
 9998.183210000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8974 9999.7786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.611510000.1916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.3261 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.039910000.1916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.7537 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.039910001.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.3261 9998.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8974 9998.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6115 9998.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1832 9998.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.797410000.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1300 9999.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3849 9999.0033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2099 9999.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4648 9999.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.897810001.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.183410001.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.468810001.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.468810000.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1832 9999.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.897810000.1913    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  9  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 15 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
  6 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064024

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N4O3/c16-12(6-10-4-2-1-3-5-10)14(20)19-13(15(21)22)7-11-8-17-9-18-11/h1-5,8-9,12-13H,6-7,16H2,(H,17,18)(H,19,20)(H,21,22)/t12-,13-/m0/s1

> <INCHI_KEY>
OHUXOEXBXPZKPT-STQMWFEESA-N

> <FORMULA>
C15H18N4O3

> <MOLECULAR_WEIGHT>
302.334

> <EXACT_MASS>
302.137890456

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.858082203642724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-2.2983543042325083

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.771283088507897

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4679068877380868

> <JCHEM_PKA_STRONGEST_BASIC>
8.032936894967133

> <JCHEM_POLAR_SURFACE_AREA>
121.09999999999998

> <JCHEM_REFRACTIVITY>
79.97540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-(3H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064024

> <GENERIC_NAME>
Phenylalanylhistidine

$$$$