Mrv1572004241623572D          

 35 36  0  0  1  0            999 V2000
   -4.4951    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    3.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265    5.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164    6.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966    5.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    5.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9565    4.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048    2.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    4.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    4.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860    2.1730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8763    3.2643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8748    0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    2.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362    2.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    1.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362    0.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    3.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9565    2.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550    1.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265    3.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961    2.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164    3.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 11  1  0  0  0  0
 21 20  2  0  0  0  0
 22 15  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 12  1  0  0  0  0
 18 25  1  1  0  0  0
 19 26  1  6  0  0  0
 26 23  2  0  0  0  0
 27 20  1  0  0  0  0
 28 22  2  0  0  0  0
 29 22  1  0  0  0  0
 23 30  1  4  0  0  0
 31 24  2  0  0  0  0
 32  1  1  0  0  0  0
 32 21  1  0  0  0  0
 33  2  1  0  0  0  0
 33 24  1  0  0  0  0
 18 34  1  1  0  0  0
 19 35  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM004620

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](CC(O)=O)(NCCCC1=CC(O)=C(OC)C=C1)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1

> <INCHI_KEY>
YTKBWWKAVMSYHE-OALUTQOASA-N

> <FORMULA>
C24H30N2O7

> <MOLECULAR_WEIGHT>
458.511

> <EXACT_MASS>
458.205301314

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.105636073842746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-{[3-(3-hydroxy-4-methoxyphenyl)propyl]amino}-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}propanoic acid

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.60783032861548

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.885534914489104

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.870154203542738

> <JCHEM_PKA_STRONGEST_BASIC>
9.027437597889787

> <JCHEM_POLAR_SURFACE_AREA>
137.67999999999998

> <JCHEM_REFRACTIVITY>
120.92719999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[3-(3-hydroxy-4-methoxyphenyl)propyl]amino}-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
ADVANTAME

> <CAS>
714229-20-6

$$$$