Mrv2104 03222313122D          

 30 30  0  0  0  0            999 V2000
    2.7333   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -1.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958   -0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707    0.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958    0.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083    1.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    1.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083    0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    0.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181   -0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414   -0.8499    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -1.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -0.2319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385    0.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    2.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    3.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3010    2.5588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667    3.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078   -1.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281   -1.6367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001   -2.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002851

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(\C=C\CSCC(NC(=O)CCC(N)C(O)=O)C(O)=O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1/C19H26N2O8S/c1-28-14-8-11(9-15(29-2)17(14)23)4-3-7-30-10-13(19(26)27)21-16(22)6-5-12(20)18(24)25/h3-4,8-9,12-13,23H,5-7,10,20H2,1-2H3,(H,21,22)(H,24,25)(H,26,27)/b4-3+

> <INCHI_KEY>
GPHRGVHMPPBSFE-ONEGZZNKNA-N

> <FORMULA>
C19H26N2O8S

> <MOLECULAR_WEIGHT>
442.48

> <EXACT_MASS>
442.140986979

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0121284427742308

> <JCHEM_AVERAGE_POLARIZABILITY>
45.60419332733542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(1-carboxy-2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]sulfanyl}ethyl)carbamoyl]butanoic acid

> <JCHEM_LOGP>
-1.78972960675352

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.637036516822466

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7741420612499046

> <JCHEM_PKA_STRONGEST_BASIC>
9.062119366231133

> <JCHEM_POLAR_SURFACE_AREA>
168.40999999999997

> <JCHEM_REFRACTIVITY>
110.85009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(1-carboxy-2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]sulfanyl}ethyl)carbamoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$