Mrv1652306031608482D          

 33 32  0  0  1  0            999 V2000
    5.8263   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.3000    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9684    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6829   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3974    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  1  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
  9 17  1  6  0  0  0
 18  8  1  0  0  0  0
 18 15  2  0  0  0  0
 10 19  1  1  0  0  0
 19 13  2  0  0  0  0
 11 20  1  1  0  0  0
 20 14  2  0  0  0  0
 21 12  2  0  0  0  0
 22 12  1  0  0  0  0
 13 23  1  4  0  0  0
 14 24  1  4  0  0  0
 15 25  1  4  0  0  0
 26 16  2  0  0  0  0
 27 16  1  0  0  0  0
 28  7  1  0  0  0  0
 29  2  1  0  0  0  0
 29  6  1  0  0  0  0
  8 30  1  6  0  0  0
  9 31  1  6  0  0  0
 10 32  1  1  0  0  0
 11 33  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM045070

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H28N4O7S2/c1-8(16(26)27)18-15(25)11(7-28)20-14(24)10(5-6-29-2)19-13(23)9(17)3-4-12(21)22/h8-11,28H,3-7,17H2,1-2H3,(H,18,25)(H,19,23)(H,20,24)(H,21,22)(H,26,27)/t8-,9-,10-,11-/m0/s1

> <INCHI_KEY>
KOSBTFBVFRORNT-NAKRPEOUSA-N

> <FORMULA>
C16H28N4O7S2

> <MOLECULAR_WEIGHT>
452.54

> <EXACT_MASS>
452.139941606

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.237318125888706

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-amino-4-{[(1S)-1-{[(1R)-1-{[(1S)-1-carboxyethyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-1.961717864783241

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.432320976747239

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9575493751880138

> <JCHEM_PKA_STRONGEST_BASIC>
9.49523170090192

> <JCHEM_POLAR_SURFACE_AREA>
198.38999999999996

> <JCHEM_REFRACTIVITY>
109.56

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-amino-4-{[(1S)-1-{[(1R)-1-{[(1S)-1-carboxyethyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
EMCA

$$$$