Mrv1533007131513432D          

 34 35  0  0  0  0            999 V2000
   -4.5955   -1.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753    0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153    0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358    2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241   -2.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058    1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856    1.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477   -1.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054    0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353   -0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657    1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653    0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556    1.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453   -0.6681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149    1.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268   -1.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -0.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16 14  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
 20 17  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 22 18  1  0  0  0  0
 23 13  2  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 14  1  0  0  0  0
 26 24  2  0  0  0  0
 27 15  1  0  0  0  0
 27 22  1  0  0  0  0
 28 16  1  0  0  0  0
 28 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 29  2  0  0  0  0
 33 30  1  0  0  0  0
 34 30  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB006198

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C(O)=O.CCN(CC)CCOC(=O)C(CC1CCCO1)CC1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H33NO3.C2H2O4/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20;3-1(4)2(5)6/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3;(H,3,4)(H,5,6)

> <INCHI_KEY>
SSAJNPNVUYMUCI-UHFFFAOYSA-N

> <FORMULA>
C26H35NO7

> <MOLECULAR_WEIGHT>
473.566

> <EXACT_MASS>
473.241352471

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
44.940784168614684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 3-(naphthalen-1-yl)-2-[(oxolan-2-yl)methyl]propanoate; oxalic acid

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.582761381666667

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.962059476101427

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
113.76879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naftidrofuryl; oxalic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB006198

> <GENERIC_NAME>
Charantin

$$$$