Mrv1652306031608482D          

 38 38  0  0  1  0            999 V2000
    9.7599    9.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   12.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849    3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849    4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474    4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    9.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   10.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474    5.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474    8.4414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7599    4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    6.2980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2849    9.1559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6349    7.7270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    8.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    8.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849    6.2980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    7.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    9.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    8.4414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    7.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    7.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    7.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   11.2993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    9.1559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    6.2980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599    9.1559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13  1  1  6  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 15 23  1  6  0  0  0
 24 13  1  0  0  0  0
 24 20  2  0  0  0  0
 16 25  1  1  0  0  0
 25 19  2  0  0  0  0
 17 26  1  1  0  0  0
 26 21  2  0  0  0  0
 27 18  2  0  0  0  0
 28 18  1  0  0  0  0
 19 29  1  4  0  0  0
 20 30  1  4  0  0  0
 21 31  1  4  0  0  0
 32 22  2  0  0  0  0
 33 22  1  0  0  0  0
 34  2  1  0  0  0  0
 34 11  1  0  0  0  0
 13 35  1  1  0  0  0
 15 36  1  6  0  0  0
 16 37  1  1  0  0  0
 17 38  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM045060

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](N)(CC1=CC=CC=C1)C(O)=N[C@@]([H])(C)C(O)=N[C@@]([H])(CCSC)C(O)=N[C@@]([H])(CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N4O7S/c1-13(24-20(30)15(23)12-14-6-4-3-5-7-14)19(29)25-16(10-11-34-2)21(31)26-17(22(32)33)8-9-18(27)28/h3-7,13,15-17H,8-12,23H2,1-2H3,(H,24,30)(H,25,29)(H,26,31)(H,27,28)(H,32,33)/t13-,15-,16-,17-/m0/s1

> <INCHI_KEY>
WJKUFUPQAVSRMC-HJWJTTGWSA-N

> <FORMULA>
C22H32N4O7S

> <MOLECULAR_WEIGHT>
496.58

> <EXACT_MASS>
496.19917056

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
51.430533926067895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene]amino}pentanedioic acid

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-0.39908497384185315

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4594209343655224

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0045751540747707

> <JCHEM_PKA_STRONGEST_BASIC>
9.5346768858615

> <JCHEM_POLAR_SURFACE_AREA>
198.38999999999996

> <JCHEM_REFRACTIVITY>
126.45269999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene]amino}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
FAME

$$$$