Mrv1909 05201914422D          

 36 36  0  0  0  0            999 V2000
    2.4922    1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622    0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -0.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -0.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221   -1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -3.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -4.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -4.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -5.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -4.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -2.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -2.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -2.7770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -3.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -3.8684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -2.9329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -4.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032   -4.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9732   -3.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433   -4.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9732   -5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -5.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -5.1157    0.0000 C   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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15010

> <DATABASE_NAME>
drugbank

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)NCCNC(=O)C1=C(O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(35)32-26-27-33-31(36)28-23-21-22-24-29(28)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,34H,2,5,8,11,14,17,20,25-27H2,1H3,(H,32,35)(H,33,36)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

> <INCHI_KEY>
JQLBBYLGWHUHRW-KUBAVDMBSA-N

> <FORMULA>
C31H42N2O3

> <MOLECULAR_WEIGHT>
490.688

> <EXACT_MASS>
490.31954322

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.537747543692554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z,7Z,10Z,13Z,16Z,19Z)-N-{2-[(2-hydroxyphenyl)formamido]ethyl}docosa-4,7,10,13,16,19-hexaenamide

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
7.391670190666669

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.557375570981337

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.19275246629421

> <JCHEM_PKA_STRONGEST_BASIC>
-1.079590326963672

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
158.15309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15010

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Edasalonexent

> <SYNONYMS>
Edasalonexent

$$$$