Mrv1652304032019082D          

 26 28  0  0  0  0            999 V2000
    5.4568    6.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853    5.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415    7.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9661   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    1.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8984    5.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8546    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7911   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8467    1.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2961    5.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830    5.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246    4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1793    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5662    2.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786    1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3400    4.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460   -0.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7377    3.7419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0930    1.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7816    2.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641    1.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685    3.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269    4.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  4  0  0  0
 21 17  2  0  0  0  0
 22 11  1  0  0  0  0
 22 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062575

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)C(CC1=CC=CC=C1)N=C(O)C1CCCN1C(=O)C1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N3O4/c23-17(21-15(19(25)26)12-13-6-2-1-3-7-13)16-9-5-11-22(16)18(24)14-8-4-10-20-14/h1-3,6-7,14-16,20H,4-5,8-12H2,(H,21,23)(H,25,26)

> <INCHI_KEY>
NAIPAPCKKRCMBL-UHFFFAOYSA-N

> <FORMULA>
C19H25N3O4

> <MOLECULAR_WEIGHT>
359.426

> <EXACT_MASS>
359.184506297

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.3953692579141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({hydroxy[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]methylidene}amino)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-1.0580094489956715

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.755992175693714

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5579333009232452

> <JCHEM_PKA_STRONGEST_BASIC>
9.817469798245734

> <JCHEM_POLAR_SURFACE_AREA>
102.23

> <JCHEM_REFRACTIVITY>
95.48889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({hydroxy[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]methylidene}amino)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062575

> <GENERIC_NAME>
Pro-Pro-Phe

$$$$