Mrv2104 03222312412D          

 34 34  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    0.0240    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
   -0.5182   -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
   -3.7118   -0.2319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238   -1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418   -1.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081   -2.4747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104   -3.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946   -3.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1969   -4.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767   -3.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    0.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636    1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761    2.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636    3.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3011    2.5588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667    3.4868    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
 17 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  2  0  0  0  0
 23 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002850

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C21H29N3O9S/c1-32-15-8-12(9-16(33-2)19(15)28)4-3-7-34-11-14(20(29)23-10-18(26)27)24-17(25)6-5-13(22)21(30)31/h3-4,8-9,13-14,28H,5-7,10-11,22H2,1-2H3,(H,23,29)(H,24,25)(H,26,27)(H,30,31)/b4-3+

> <INCHI_KEY>
HLZFIHFPAUUHBI-ONEGZZNKNA-N

> <FORMULA>
C21H29N3O9S

> <MOLECULAR_WEIGHT>
499.54

> <EXACT_MASS>
499.1624507

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9965204421401544

> <JCHEM_AVERAGE_POLARIZABILITY>
50.829004069000405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-2.874549356385532

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.776359510175096

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8090744852072038

> <JCHEM_PKA_STRONGEST_BASIC>
9.061433501514736

> <JCHEM_POLAR_SURFACE_AREA>
197.51

> <JCHEM_REFRACTIVITY>
123.65359999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$