Mrv1652304062013222D          

 20 20  0  0  0  0            999 V2000
10002.1009 9999.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8128 9999.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.100910000.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8095 9997.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7175 9999.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.0502 9999.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3051 9998.4306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.1301 9998.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3850 9999.2152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.717510000.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.003110000.9377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.432010000.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.288610000.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.003110001.7627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.574110000.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.859710000.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.145210000.9377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.430710000.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.716310000.9377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4307 9999.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  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
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  4  1  1  0  0  0
  9  1  1  6  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 15  1  0  0  0  0
 11 14  1  6  0  0  0
 10 12  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063774

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CCCNC(N)=N)C(=O)N1C[C@H](O)C[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N5O4/c12-7(2-1-3-15-11(13)14)9(18)16-5-6(17)4-8(16)10(19)20/h6-8,17H,1-5,12H2,(H,19,20)(H4,13,14,15)/t6-,7+,8+/m1/s1

> <INCHI_KEY>
MRSWIKOMENDNCQ-CSMHCCOUSA-N

> <FORMULA>
C11H21N5O4

> <MOLECULAR_WEIGHT>
287.32

> <EXACT_MASS>
287.159354176

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.09413065868955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.66

> <JCHEM_LOGP>
-4.554956446924786

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.82703086187703

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4944643563193556

> <JCHEM_PKA_STRONGEST_BASIC>
11.97733020339238

> <JCHEM_POLAR_SURFACE_AREA>
165.76

> <JCHEM_REFRACTIVITY>
80.2275

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063774

> <GENERIC_NAME>
Arginylhydroxyproline

$$$$