Mrv1652310011601082D          

 35 37  0  0  0  0            999 V2000
    8.6625    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5065    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9815    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7440    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7440    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5065    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5065    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7440    4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815    5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 11  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 21 20  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 12  1  0  0  0  0
 23  3  1  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24  4  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25  5  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  2  0  0  0  0
 26 18  2  0  0  0  0
 27 19  2  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30  6  1  0  0  0  0
 30 28  1  0  0  0  0
 31 21  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 20  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004198

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CC12OC1(C)C(O)C1=CC=CC=C1C2O)=C(\C)CCCC(C)CCCC(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24,28-29,32-33H,9-17,21H2,1-6H3/b25-20+

> <INCHI_KEY>
CBCKYHVYINCXKR-LKUDQCMESA-N

> <FORMULA>
C31H50O3

> <MOLECULAR_WEIGHT>
470.738

> <EXACT_MASS>
470.37599547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
58.8203573851582

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1a-methyl-7a-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene-2,7-diol

> <ALOGPS_LOGP>
8.29

> <JCHEM_LOGP>
8.337723112

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.492629172956725

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.837666632738788

> <JCHEM_PKA_STRONGEST_BASIC>
-3.60905357435251

> <JCHEM_POLAR_SURFACE_AREA>
52.99

> <JCHEM_REFRACTIVITY>
142.73489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
VK-1 ED

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004198

> <GENERIC_NAME>
Reduced Vitamin K (phylloquinone)

> <SYNONYMS>
vitamin K hydroquinone (phylloquinone)

$$$$