Mrv1572004221604562D          

 41 44  0  0  1  0            999 V2000
    3.7445    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6945    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6945    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4570    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320   -0.3020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.1070    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445   -1.0164    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.0445    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 22  1  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23  2  1  0  0  0  0
 23 18  1  0  0  0  0
 24  8  2  0  0  0  0
 24  9  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 10  2  0  0  0  0
 26 24  1  0  0  0  0
 27 11  2  0  0  0  0
 25 27  1  6  0  0  0
 27 26  1  0  0  0  0
 28 19  2  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 23  2  0  0  0  0
 31 28  1  0  0  0  0
 32 28  1  0  0  0  0
 33 12  1  0  0  0  0
 33 13  1  0  0  0  0
 33 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 29  2  0  0  0  0
 34 31  1  4  0  0  0
 35 16  1  0  0  0  0
 35 17  1  0  0  0  0
 35 32  1  0  0  0  0
 36 29  1  0  0  0  0
 37 30  2  0  0  0  0
 38 30  1  0  0  0  0
 39 32  2  0  0  0  0
 25 41  1  6  0  0  0
M  CHG  2  36  -1  40   1
M  END
> <DATABASE_ID>
CHEM018543

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[H][C@](CC(O)=O)(CC([O-])=NC1=C(C)C=C(C)C=C1C(=O)N1CCC2(CCCC2)CC1)C1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C33H38N2O4.Na/c1-22-18-23(2)31(28(19-22)32(39)35-16-14-33(15-17-35)12-5-6-13-33)34-29(36)20-25(21-30(37)38)27-11-7-9-24-8-3-4-10-26(24)27;/h3-4,7-11,18-19,25H,5-6,12-17,20-21H2,1-2H3,(H,34,36)(H,37,38);/q;+1/p-1/t25-;/m1./s1

> <INCHI_KEY>
POCBIGAWFDIUCL-VQIWEWKSSA-M

> <FORMULA>
C33H37N2NaO4

> <MOLECULAR_WEIGHT>
548.659

> <EXACT_MASS>
548.26510196

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
57.99244027863493

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (3R)-N-(2-{8-azaspiro[4.5]decane-8-carbonyl}-4,6-dimethylphenyl)-4-carboxy-3-(naphthalen-1-yl)butanecarboximidate

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
6.805823071

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.523068894082729

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.162751824688297

> <JCHEM_PKA_STRONGEST_BASIC>
0.4636714192864715

> <JCHEM_POLAR_SURFACE_AREA>
93.03

> <JCHEM_REFRACTIVITY>
166.33419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (3R)-N-(2-{8-azaspiro[4.5]decane-8-carbonyl}-4,6-dimethylphenyl)-4-carboxy-3-(naphthalen-1-yl)butanecarboximidate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Itriglumide sodium

> <CAS>
NOCAS_45775

$$$$