Mrv1652306031608482D          

 33 32  0  0  1  0            999 V2000
    5.1118   -0.0000    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
    5.8263    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    2.4750    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    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    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
    5.1118    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6829    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2552    2.8875    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
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    3.7125    0.0000 C   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
    3.6829   -0.0000    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
    4.3974    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    4.1250    0.0000 O   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
    5.1118    0.8250    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
    5.1118    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    4.5375    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  6  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  6  0  0  0
 18  8  1  0  0  0  0
 18 14  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 15  2  0  0  0  0
 21  7  1  0  0  0  0
 22 12  2  0  0  0  0
 23 12  1  0  0  0  0
 13 24  1  4  0  0  0
 14 25  1  4  0  0  0
 15 26  1  4  0  0  0
 27 16  2  0  0  0  0
 28 16  1  0  0  0  0
 29  2  1  0  0  0  0
 29  6  1  0  0  0  0
  8 30  1  1  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>
CHEM045067

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H28N4O8S/c1-8(18-14(25)9(17)5-6-29-2)13(24)19-10(3-4-12(22)23)15(26)20-11(7-21)16(27)28/h8-11,21H,3-7,17H2,1-2H3,(H,18,25)(H,19,24)(H,20,26)(H,22,23)(H,27,28)/t8-,9-,10-,11-/m0/s1

> <INCHI_KEY>
VSEUNYASKXBXNS-NAKRPEOUSA-N

> <FORMULA>
C16H28N4O8S

> <MOLECULAR_WEIGHT>
436.48

> <EXACT_MASS>
436.162785052

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.62457947328511

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxypropylidene]amino}-4-{[(1S)-1-carboxy-2-hydroxyethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-3.0620308903192064

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.343971848690691

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.874265123917276

> <JCHEM_PKA_STRONGEST_BASIC>
9.588714156474017

> <JCHEM_POLAR_SURFACE_AREA>
218.61999999999998

> <JCHEM_REFRACTIVITY>
103.3774

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxypropylidene]amino}-4-{[(1S)-1-carboxy-2-hydroxyethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
MAES

$$$$