Mrv1652306031608482D          

 34 34  0  0  1  0            999 V2000
   -0.1467    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    4.4143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191    3.5893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2901    1.9393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4335    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335    3.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335    5.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480    4.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    4.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    5.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    0.7018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    5.2393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    4.0018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.7643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    1.5268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  3  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  3  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  7  1  0  0  0  0
  9 17  1  6  0  0  0
 18  4  1  0  0  0  0
 18  6  2  0  0  0  0
 19  6  1  0  0  0  0
 19  8  1  0  0  0  0
 20  7  1  0  0  0  0
 20 14  2  0  0  0  0
 10 21  1  1  0  0  0
 21 15  2  0  0  0  0
 11 22  1  1  0  0  0
 22 13  2  0  0  0  0
 23 12  2  0  0  0  0
 24 12  1  0  0  0  0
 13 25  1  4  0  0  0
 14 26  1  4  0  0  0
 15 27  1  4  0  0  0
 28 16  2  0  0  0  0
 29 16  1  0  0  0  0
 30  5  1  0  0  0  0
  7 31  1  6  0  0  0
  9 32  1  6  0  0  0
 10 33  1  1  0  0  0
 11 34  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM045061

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](N)(CC(O)=O)C(O)=N[C@@]([H])(CS)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N6O7S/c1-7(16(28)29)20-14(26)10(2-8-4-18-6-19-8)21-15(27)11(5-30)22-13(25)9(17)3-12(23)24/h4,6-7,9-11,30H,2-3,5,17H2,1H3,(H,18,19)(H,20,26)(H,21,27)(H,22,25)(H,23,24)(H,28,29)/t7-,9-,10-,11-/m0/s1

> <INCHI_KEY>
GMTNXHOOVGWHPW-ASXGKARISA-N

> <FORMULA>
C16H24N6O7S

> <MOLECULAR_WEIGHT>
444.46

> <EXACT_MASS>
444.142718311

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.884860679978814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-amino-3-{[(1R)-1-{[(1S)-1-{[(1S)-1-carboxyethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}propanoic acid

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-4.263034319526105

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.200455645587106

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6513834551879536

> <JCHEM_PKA_STRONGEST_BASIC>
9.553760683043533

> <JCHEM_POLAR_SURFACE_AREA>
227.06999999999994

> <JCHEM_REFRACTIVITY>
105.27800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-amino-3-{[(1R)-1-{[(1S)-1-{[(1S)-1-carboxyethyl]-C-hydroxycarbonimidoyl}-2-(3H-imidazol-4-yl)ethyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
DCHA

$$$$