Mrv1652304062014282D          

 18 18  0  0  0  0            999 V2000
 9975.2567 9972.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9975.9687 9972.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9975.2567 9973.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9972.9654 9970.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9973.8734 9972.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9973.2061 9972.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9973.4610 9971.5870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9974.2861 9971.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.5410 9972.3717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9973.8734 9973.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9973.1590 9974.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.5879 9974.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9972.4445 9973.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.7299 9974.0942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9971.0156 9973.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.3011 9974.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9971.0156 9972.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9971.7299 9974.9169    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
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 16  1  0  0  0  0
 14 18  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0064155

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O6/c11-6(9(15)16)1-2-8(14)12-4-5(13)3-7(12)10(17)18/h5-7,13H,1-4,11H2,(H,15,16)(H,17,18)/t5-,6+,7+/m1/s1

> <INCHI_KEY>
VKENMLSUUVOQLD-VQVTYTSYSA-N

> <FORMULA>
C10H16N2O6

> <MOLECULAR_WEIGHT>
260.246

> <EXACT_MASS>
260.100836243

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.59610019588006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.48

> <JCHEM_LOGP>
-4.702990781740703

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.706722524339043

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8403133022987372

> <JCHEM_PKA_STRONGEST_BASIC>
9.312081295366923

> <JCHEM_POLAR_SURFACE_AREA>
141.16000000000003

> <JCHEM_REFRACTIVITY>
57.59210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064155

> <GENERIC_NAME>
gamma-Glutamylhydroxyproline

$$$$