
  Mrv0541 08131209222D          

 47 46  0  0  0  0            999 V2000
   -1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3342    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0487    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
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 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  9  1  0  0  0  0
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 20 13  1  0  0  0  0
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 10 23  1  1  0  0  0
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 12 27  1  1  0  0  0
 27 14  2  0  0  0  0
 13 28  1  1  0  0  0
 28 15  2  0  0  0  0
 14 29  1  4  0  0  0
 15 30  1  4  0  0  0
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 38 21  2  0  0  0  0
 39 21  1  0  0  0  0
 40 22  2  0  0  0  0
 41 22  1  0  0  0  0
 42  7  1  0  0  0  0
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 43  8  1  0  0  0  0
 43 18  1  0  0  0  0
 10 44  1  1  0  0  0
 11 45  1  1  0  0  0
 12 46  1  1  0  0  0
 13 47  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB000884

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(CSCC(=O)SC[C@]([H])(N=C(O)CC[C@]([H])(N)C(O)=O)C(O)=NCC(O)=O)C(O)=NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H34N6O13S2/c23-10(21(38)39)1-3-14(29)27-12(19(36)25-5-16(31)32)7-42-9-18(35)43-8-13(20(37)26-6-17(33)34)28-15(30)4-2-11(24)22(40)41/h10-13H,1-9,23-24H2,(H,25,36)(H,26,37)(H,27,29)(H,28,30)(H,31,32)(H,33,34)(H,38,39)(H,40,41)/t10-,11-,12-,13-/m0/s1

> <INCHI_KEY>
QEJUVDVAWJBQIG-CYDGBPFRSA-N

> <FORMULA>
C22H34N6O13S2

> <MOLECULAR_WEIGHT>
654.668

> <EXACT_MASS>
654.162526584

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
63.017745369878476

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-2-[(2-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}acetyl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-3.21

> <JCHEM_LOGP>
-2.1541961699999996

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4221501613892515

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9942701976087567

> <JCHEM_POLAR_SURFACE_AREA>
348.66999999999996

> <JCHEM_REFRACTIVITY>
148.02389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-2-[(2-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl]sulfanyl}acetyl)sulfanyl]-1-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
