Mrv1652306031608352D          

 39 38  0  0  1  0            999 V2000
    0.1105   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1763   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7474   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1763   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  8  2  1  6  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 15  1  0  0  0  0
 19 11  1  0  0  0  0
  9 20  1  1  0  0  0
 21 12  2  0  0  0  0
 10 22  1  6  0  0  0
 22 16  2  0  0  0  0
 11 23  1  1  0  0  0
 23 18  2  0  0  0  0
 15 24  1  1  0  0  0
 24 17  2  0  0  0  0
 25 12  1  0  0  0  0
 26 13  2  0  0  0  0
 27 13  1  0  0  0  0
 28 14  2  0  0  0  0
 29 14  1  0  0  0  0
 16 30  1  4  0  0  0
 17 31  1  4  0  0  0
 18 32  1  4  0  0  0
 33 19  2  0  0  0  0
 34 19  1  0  0  0  0
  8 35  1  1  0  0  0
  9 36  1  1  0  0  0
 10 37  1  6  0  0  0
 11 38  1  1  0  0  0
 15 39  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM044816

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](N)(CCC(O)=O)C(O)=N[C@@]([H])(CC(O)=O)C(O)=N[C@]([H])(C(O)=N[C@@]([H])(CC(O)=N)C(O)=O)[C@@]([H])(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C19H31N5O10/c1-3-8(2)15(18(32)23-11(19(33)34)6-12(21)25)24-17(31)10(7-14(28)29)22-16(30)9(20)4-5-13(26)27/h8-11,15H,3-7,20H2,1-2H3,(H2,21,25)(H,22,30)(H,23,32)(H,24,31)(H,26,27)(H,28,29)(H,33,34)/t8-,9-,10-,11-,15-/m0/s1

> <INCHI_KEY>
VGUYHHRYNLVQAV-DMZJWBPISA-N

> <FORMULA>
C19H31N5O10

> <MOLECULAR_WEIGHT>
489.482

> <EXACT_MASS>
489.207092218

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.53335417656076

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-amino-4-{[(1S)-2-carboxy-1-{[(1S,2S)-1-{[(1S)-1-carboxy-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-1.47

> <JCHEM_LOGP>
-2.592056858151962

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.312356398613366

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.826012961831304

> <JCHEM_PKA_STRONGEST_BASIC>
9.622663629617625

> <JCHEM_POLAR_SURFACE_AREA>
279.77

> <JCHEM_REFRACTIVITY>
123.17119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-amino-4-{[(1S)-2-carboxy-1-{[(1S,2S)-1-{[(1S)-1-carboxy-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
EDIN

$$$$