Mrv0541 02241201212D          

 17 17  0  0  0  0            999 V2000
   13.6286   -9.3553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780   -8.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2072   -8.5309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0633   -9.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9189  -10.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2072   -9.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780   -9.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9189   -9.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4926   -9.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5542  -10.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9392  -11.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852   -9.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7202   -8.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5257   -8.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9352   -9.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3405  -10.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8624   -7.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12  1  1  0  0  0  0
 12 15  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 10  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011160

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CC(O)=O)C(=O)N1CC(O)CC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O6/c10-5(2-7(13)14)8(15)11-3-4(12)1-6(11)9(16)17/h4-6,12H,1-3,10H2,(H,13,14)(H,16,17)

> <INCHI_KEY>
WJDUWENBTQEKDZ-UHFFFAOYSA-N

> <FORMULA>
C9H14N2O6

> <MOLECULAR_WEIGHT>
246.2173

> <EXACT_MASS>
246.08518619

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
22.128516560806908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-amino-3-carboxypropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.52

> <JCHEM_LOGP>
-5.163628413283924

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6921279909923395

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9816892617190685

> <JCHEM_PKA_STRONGEST_BASIC>
8.51931984390914

> <JCHEM_POLAR_SURFACE_AREA>
141.16

> <JCHEM_REFRACTIVITY>
52.8371

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-amino-3-carboxypropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011160

> <GENERIC_NAME>
L-alpha-Aspartyl-L-hydroxyproline

$$$$