Mrv1652306031608352D          

 38 39  0  0  0  0            999 V2000
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 19 18  2  0  0  0  0
 20 15  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
 26 16  1  0  0  0  0
 26 25  2  0  0  0  0
 27 19  1  0  0  0  0
 28 17  2  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  2  0  0  0  0
 30 27  1  0  0  0  0
 32 20  1  4  0  0  0
 32 30  2  0  0  0  0
 33 28  1  4  0  0  0
 33 31  2  0  0  0  0
 34 29  1  0  0  0  0
 35 30  1  0  0  0  0
 36 31  1  0  0  0  0
 37 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 38 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044815

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCOCCCN=C(O)C1=C(O)C2=C(C=C1)C(=CC=C2)N=C(O)OCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H48N2O5/c1-4-5-6-7-8-9-10-11-12-13-21-37-22-15-20-32-30(35)27-19-18-25-26(29(27)34)16-14-17-28(25)33-31(36)38-23-24(2)3/h14,16-19,24,34H,4-13,15,20-23H2,1-3H3,(H,32,35)(H,33,36)

> <INCHI_KEY>
RSJZGHMWWMJFSW-UHFFFAOYSA-N

> <FORMULA>
C31H48N2O5

> <MOLECULAR_WEIGHT>
528.734

> <EXACT_MASS>
528.356322654

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
65.82438516656597

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-(dodecyloxy)propyl]-1-hydroxy-5-{[hydroxy(2-methylpropoxy)methylidene]amino}naphthalene-2-carboximidic acid

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
8.780294462875437

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.505311910917681

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.487489369299484

> <JCHEM_PKA_STRONGEST_BASIC>
4.608927483536495

> <JCHEM_POLAR_SURFACE_AREA>
103.87000000000002

> <JCHEM_REFRACTIVITY>
156.8312

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-(dodecyloxy)propyl]-1-hydroxy-5-{[hydroxy(2-methylpropoxy)methylidene]amino}naphthalene-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-hydroxy-5-(2-methylpropyloxycarbonylamino)-N-(3-dodecyloxypropyl)-2-naphthoamide

$$$$