Mrv1718003261822252D          

 46 49  0  0  0  0            999 V2000
    3.9957    2.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8536    3.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3057   -0.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    0.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815   -3.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0137   -1.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8537   -0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102    2.1551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7102    2.9801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4246    1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246    3.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977    1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1391    2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1391    2.9801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2977    3.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8119    1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977    0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772   -0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332   -0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201   -1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528   -2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202   -3.0106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8390   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601   -1.8547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1739   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926   -1.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064   -2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991   -2.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8268   -3.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -1.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774   -0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -3.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389   -2.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780   -2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1000   -0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242   -3.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -3.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4326   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178   -2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569   -2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967   -2.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  1  9  1  0  0  0  0
 14  2  1  1  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  2  0  0  0  0
 24  5  1  6  0  0  0
 26  6  1  1  0  0  0
  6 37  1  0  0  0  0
  7 37  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  1  0  0  0
  9 11  1  0  0  0  0
  9 15  1  1  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 29  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 30  2  0  0  0  0
 24 27  1  0  0  0  0
 24 31  1  0  0  0  0
 25 28  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 35  1  0  0  0  0
 30 34  2  0  0  0  0
 34 36  1  0  0  0  0
 35 38  2  0  0  0  0
 35 40  1  0  0  0  0
 36 39  2  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 43  1  0  0  0  0
 39 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  2  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03001

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)O[C@H]1CC(C)(C)C(=C=C\C(C)=C\C=C\C=C\C=C(/C)\C=C2/OC(=O)C(\C=C\[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)=C2)[C@](C)(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17?,30-,32-,37+,38+,39-/m0/s1

> <INCHI_KEY>
UYRDHEJRPVSJFM-VSWVFQEASA-N

> <FORMULA>
C39H50O7

> <MOLECULAR_WEIGHT>
630.8101

> <EXACT_MASS>
630.355653954

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
73.84182206192226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E)-11-[(2Z)-4-{2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl}-5-oxo-2,5-dihydrofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
5.2508374

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.175459453826114

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.03771957328106

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022049837034

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
188.69930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E)-11-[(2Z)-4-{2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl}-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03001

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02596

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Peridinin

$$$$