Mrv1652304062013442D          

 17 18  0  0  0  0            999 V2000
 9975.1034 9972.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9975.8154 9972.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9975.1034 9973.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9972.8121 9970.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9973.7200 9972.7052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9973.0528 9972.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9973.3077 9971.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9974.1327 9971.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.3876 9972.2202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9973.7200 9973.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.4346 9973.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9973.0057 9973.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9972.9194 9974.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9972.1123 9974.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.6999 9974.2202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9972.2520 9973.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.8816 9974.1341    0.0000 O   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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 10  1  6  0  0  0
 15 17  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0063902

> <DATABASE_NAME>
bmdb

> <SMILES>
O[C@H]1CN[C@@H](C1)C(=O)N1C[C@H](O)C[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O5/c13-5-1-7(11-3-5)9(15)12-4-6(14)2-8(12)10(16)17/h5-8,11,13-14H,1-4H2,(H,16,17)/t5-,6-,7+,8+/m1/s1

> <INCHI_KEY>
HXWNRESJYUCPRA-NGJRWZKOSA-N

> <FORMULA>
C10H16N2O5

> <MOLECULAR_WEIGHT>
244.247

> <EXACT_MASS>
244.105921623

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.557858834939953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-4-hydroxy-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.34

> <JCHEM_LOGP>
-5.128841960641943

> <ALOGPS_LOGS>
-0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.52527325544522

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.403790246518414

> <JCHEM_PKA_STRONGEST_BASIC>
9.140381641734109

> <JCHEM_POLAR_SURFACE_AREA>
110.10000000000001

> <JCHEM_REFRACTIVITY>
55.686600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-4-hydroxy-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063902

> <GENERIC_NAME>
Hydroxyprolylhydroxyproline

$$$$