Mrv1652304032019072D          

 24 24  0  0  0  0            999 V2000
    3.0301   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794    0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060    1.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5817    0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1948    1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7971    0.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255    1.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840    0.3295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    0.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8409    1.9435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386    2.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 19 14  1  4  0  0  0
 19 15  2  0  0  0  0
 20  8  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 23 17  2  0  0  0  0
 24 17  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062565

> <DATABASE_NAME>
bmdb

> <SMILES>
CCC(C)C(N=C(O)C1CCCN1C(=O)C(N)CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H31N3O4/c1-5-11(4)14(17(23)24)19-15(21)13-7-6-8-20(13)16(22)12(18)9-10(2)3/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)

> <INCHI_KEY>
YUTNOGOMBNYPFH-UHFFFAOYSA-N

> <FORMULA>
C17H31N3O4

> <MOLECULAR_WEIGHT>
341.452

> <EXACT_MASS>
341.23145649

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.008435467269464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[1-(2-amino-4-methylpentanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoic acid

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-0.4173821243342203

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.940993484893132

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7216909312111883

> <JCHEM_PKA_STRONGEST_BASIC>
8.425570505728123

> <JCHEM_POLAR_SURFACE_AREA>
116.21999999999998

> <JCHEM_REFRACTIVITY>
90.57309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[1-(2-amino-4-methylpentanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062565

> <GENERIC_NAME>
Leu-Pro-Ile

$$$$