Mrv1652306031608432D          

 42 41  0  0  1  0            999 V2000
    7.4250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5375    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7250    4.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    7.1447    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  1  1  1  0  0  0
 10  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 13  1  0  0  0  0
 11 21  1  6  0  0  0
 22  9  1  0  0  0  0
 22 18  2  0  0  0  0
 12 23  1  1  0  0  0
 23 17  2  0  0  0  0
 13 24  1  1  0  0  0
 24 19  2  0  0  0  0
 15 25  1  6  0  0  0
 25 16  2  0  0  0  0
 10 26  1  6  0  0  0
 27 14  2  0  0  0  0
 28 14  1  0  0  0  0
 16 29  1  4  0  0  0
 17 30  1  4  0  0  0
 18 31  1  4  0  0  0
 19 32  1  4  0  0  0
 33 20  2  0  0  0  0
 34 20  1  0  0  0  0
 35  8  1  0  0  0  0
 36  3  1  0  0  0  0
 36  7  1  0  0  0  0
  9 37  1  6  0  0  0
 10 38  1  6  0  0  0
 11 39  1  6  0  0  0
 12 40  1  1  0  0  0
 13 41  1  1  0  0  0
 15 42  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM044974

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H35N5O9S2/c1-9(22-18(31)12(6-7-36-3)23-17(30)11(21)8-35)16(29)25-15(10(2)26)19(32)24-13(20(33)34)4-5-14(27)28/h9-13,15,26,35H,4-8,21H2,1-3H3,(H,22,31)(H,23,30)(H,24,32)(H,25,29)(H,27,28)(H,33,34)/t9-,10+,11-,12-,13-,15-/m0/s1

> <INCHI_KEY>
WFUHCHZXLUEMFW-AQEIEYEASA-N

> <FORMULA>
C20H35N5O9S2

> <MOLECULAR_WEIGHT>
553.65

> <EXACT_MASS>
553.187620075

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
55.97258725522231

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-2.3236103650893054

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.202981087853845

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.721278792700448

> <JCHEM_PKA_STRONGEST_BASIC>
9.105792099335245

> <JCHEM_POLAR_SURFACE_AREA>
251.20999999999992

> <JCHEM_REFRACTIVITY>
133.34159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.89e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
C-MATE

$$$$