Mrv1652304022019503D          

 33 34  0  0  0  0            999 V2000
   10.4273   -0.3037   -2.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9001   -0.7819   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    1.6347    1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827    1.5306    2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6954   -0.8752    1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399   -0.7458   -2.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9864   -0.3129   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8039    0.3466    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    0.2528   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354    0.0962    1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679    0.0488    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0714   -0.1294   -1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9391   -0.3732    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371   -0.3068    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515   -0.3706    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -0.5125    1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -0.4810   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9084   -0.6545   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5250    0.6564    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615    0.4677   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6277    0.6973    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4814    0.1147   -1.1716 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7194    0.1391    1.4298 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8100    0.0453    1.8937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3714   -0.2861    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0572   -0.3479   -1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8856    0.2771   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6156   -0.3509   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4350    0.3072    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4421   -0.6777   -1.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0820    0.6221    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6188   -1.2861   -2.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9507    1.2355    1.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
 23  3  1  6  0  0  0
 24  4  1  6  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002322

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1

> <INCHI_KEY>
MBWXNTAXLNYFJB-NKFFZRIASA-N

> <FORMULA>
C31H46O2

> <MOLECULAR_WEIGHT>
450.6957

> <EXACT_MASS>
450.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.916546009747535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
8.48

> <JCHEM_LOGP>
9.696445808333333

> <ALOGPS_LOGS>
-6.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.224343412034619

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
142.9568

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitamin K

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2959

> <NAME>
Phytonadione

> <CAS>
84-80-0

> <SYNONYMS>
2', 3'-trans-Vitamin K1; 2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione; 2-Methyl-3-phythyl-1,4-naphthochinon; 2-Methyl-3-phytyl-1,4-naphthochinon; 2-Methyl-3-phytyl-1,4-naphthoquinone; 2-Methyl-3-[(2e)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone; 3-Phytylmenadione; alpha-Phylloquinone; Antihemorrhagic vitamin; Aqua-Mephyton; Fitomenadiona; Konakion; Mephyton; Phyllochinon; Phyllochinonum; Phylloquinone; Phythyl-menadion; phytomenadione; Phytomenadione; Phytomenadionum; Phytonadionum; Phytylmenadione; trans-Phylloquinone; Vitamin K; Vitamin K1; Vitamin K1 epoxide-1,4-diol; α-phylloquinone

> <TYPES>
Organic Compound; Ester; Drug; Food Toxin; Vitamin; Antifibrinolytic Agent; Metabolite; Vitamin K; Synthetic Compound

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