 
  Mrv0541 07091216222D          
 
 50 50  0  0  0  0            999 V2000
   13.4063   -9.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4063  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1075  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500   -9.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1075   -9.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5513  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2938  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9950  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6963  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4388  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1400  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8413  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5838  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1075  -11.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1075   -8.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4063   -8.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8088   -8.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9950  -11.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8413  -11.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5513  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2938  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9950  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6963  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9950  -11.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5513  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2938  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9950  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6963  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9950  -11.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5513  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2938  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9950  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6963  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9950  -11.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5513  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2938  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9950  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6963  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9950  -11.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5513  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2938  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9950  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6963  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9950  -11.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5513  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2938  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9950  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6963  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9950  -11.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  1  6  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
  3 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 10  1  0  0  0  0
  7 29  1  0  0  0  0
 26 34  1  0  0  0  0
 31 39  1  0  0  0  0
 36 44  1  0  0  0  0
 41 49  1  0  0  0  0
  4 46  1  0  0  0  0
 11 24  1  0  0  0  0
M  STY  1   1 MUL
M  SCN  1   1 HT 
M  SAL   1 15   7   8   9  10  19  21  22  23  24  25  26  27  28  29  30
M  SAL   1 15  31  32  33  34  35  36  37  38  39  40  41  42  43  44  45
M  SAL   1  5  46  47  48  49  50
M  SPA   1  5   7   8   9  10  19
M  SDI   1  4   15.4275  -11.5913   15.4275  -10.4775
M  SDI   1  4   15.4275  -10.4775   15.4275  -11.5913
M  SBL   1  2  50  49
M  SMT   1 7
M  END
> <DATABASE_ID>
M2MDB001578

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C=CC(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+

> <INCHI_KEY>
UTIBHEBNILDQKX-LQOKPSQISA-N

> <FORMULA>
C47H70O3

> <MOLECULAR_WEIGHT>
683.0569

> <EXACT_MASS>
682.532496106

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
88.56974071994371

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzoic acid

> <ALOGPS_LOGP>
9.55

> <JCHEM_LOGP>
14.673830326666668

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.475161886890266

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.347914248684361

> <JCHEM_PKA_STRONGEST_BASIC>
-6.114865026961756

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
226.15610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
