Mrv2104 06072104232D          

 62 62  0  0  0  0            999 V2000
    0.2947   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946    0.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    0.2504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304   -2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554   -2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0679   -3.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8929   -3.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554   -4.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0679   -1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8929   -1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3054   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3054   -2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    0.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    0.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179    0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    1.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554    1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678    2.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    0.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8928    2.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553    3.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    1.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428    2.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178    2.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947    3.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    3.1082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    0.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178    3.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428    3.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947    4.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -2.6075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887   -3.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -3.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585   -4.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   -5.3680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284   -5.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148   -6.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554   -4.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982   -7.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179   -6.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217   -4.2013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051   -3.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -3.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853   -3.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822   -3.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656   -2.8782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -2.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -4.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -4.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -4.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  6 43  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 39  2  0  0  0  0
 37 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 53  1  0  0  0  0
 46 47  1  0  0  0  0
 46 50  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 51  2  0  0  0  0
 49 52  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 59  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000518

> <DATABASE_NAME>
phytohub

> <SMILES>
NC(CCC(=O)NC(CSC1=CC(\C=C\C(=O)OC(C(O)C(O)=O)C(O)=O)=C(SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(O)=C1O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C33H42N6O21S2/c34-13(30(52)53)2-4-18(40)38-15(28(50)36-8-20(42)43)10-61-17-7-12(1-6-22(46)60-26(33(58)59)25(49)32(56)57)27(24(48)23(17)47)62-11-16(29(51)37-9-21(44)45)39-19(41)5-3-14(35)31(54)55/h1,6-7,13-16,25-26,47-49H,2-5,8-11,34-35H2,(H,36,50)(H,37,51)(H,38,40)(H,39,41)(H,42,43)(H,44,45)(H,52,53)(H,54,55)(H,56,57)(H,58,59)/b6-1+

> <INCHI_KEY>
GZSQKAREDMZRNC-LZCJLJQNNA-N

> <FORMULA>
C33H42N6O21S2

> <MOLECULAR_WEIGHT>
922.84

> <EXACT_MASS>
922.184444744

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.02041951583481

> <JCHEM_AVERAGE_POLARIZABILITY>
86.91900567562591

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2E)-3-[2,5-bis({[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl})-3,4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-hydroxybutanedioic acid

> <ALOGPS_LOGP>
-2.31

> <JCHEM_LOGP>
-9.702949691172087

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9279395909899115

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3852627146320355

> <JCHEM_PKA_STRONGEST_BASIC>
9.613117142924935

> <JCHEM_POLAR_SURFACE_AREA>
479.2299999999999

> <JCHEM_REFRACTIVITY>
205.00910000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2E)-3-[2,5-bis({[2-(4-amino-4-carboxybutanamido)-2-(carboxymethylcarbamoyl)ethyl]sulfanyl})-3,4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-hydroxybutanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$