Mrv1652304032019062D          

 32 32  0  0  0  0            999 V2000
    5.3963    4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    6.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674    3.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194    4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    2.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    6.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194    1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674    4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    2.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    3.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616    1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    6.0186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    5.1936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    3.5436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    1.4811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    3.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    3.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    2.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747    0.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331    2.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  4  0  0  0
 25 20  2  0  0  0  0
 26 19  1  4  0  0  0
 26 21  2  0  0  0  0
 27 12  1  0  0  0  0
 27 16  1  0  0  0  0
 27 22  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  2  0  0  0  0
 31 23  2  0  0  0  0
 32 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062559

> <DATABASE_NAME>
bmdb

> <SMILES>
CCC(C)C(N)C(O)=NC(C(C)CC)C(O)=NC(C(C)CC)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H42N4O5/c1-7-13(4)17(24)20(28)25-18(14(5)8-2)21(29)26-19(15(6)9-3)22(30)27-12-10-11-16(27)23(31)32/h13-19H,7-12,24H2,1-6H3,(H,25,28)(H,26,29)(H,31,32)

> <INCHI_KEY>
OCEZPDBEDULORM-UHFFFAOYSA-N

> <FORMULA>
C23H42N4O5

> <MOLECULAR_WEIGHT>
454.612

> <EXACT_MASS>
454.315520468

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.7799708304296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
1.034049332717924

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8833785243302423

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3554534481605836

> <JCHEM_PKA_STRONGEST_BASIC>
9.672805959233433

> <JCHEM_POLAR_SURFACE_AREA>
148.80999999999997

> <JCHEM_REFRACTIVITY>
121.9118

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062559

> <GENERIC_NAME>
Ile-Ile-Ile-Pro

$$$$