Mrv0541 02241217592D          

 31 35  0  0  1  0            999 V2000
    3.9940    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085    1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361    1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005    2.5161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8800    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130    3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380    3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005    3.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085   -0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795   -0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795   -0.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651    0.3854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5651    1.2104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2795    1.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506    1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    1.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217   -0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217   -0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928   -1.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928   -2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217   -2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -0.4396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651    2.0354    0.0000 H   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 30  1  6  0  0  0
 16 31  1  6  0  0  0
M  END
> <DATABASE_ID>
DB11457

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1

> <INCHI_KEY>
JUVIOZPCNVVQFO-HBGVWJBISA-N

> <FORMULA>
C23H22O6

> <MOLECULAR_WEIGHT>
394.4172

> <EXACT_MASS>
394.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0341000338205382e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
42.07171729217053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,6R,13S)-16,17-dimethoxy-6-(prop-1-en-2-yl)-2,7,20-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-3,8,10,14(19),15,17-hexaen-12-one

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
3.320177814333334

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.985392684270204

> <JCHEM_PKA_STRONGEST_BASIC>
-4.198378632127604

> <JCHEM_POLAR_SURFACE_AREA>
63.22000000000001

> <JCHEM_REFRACTIVITY>
105.7123

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11457

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Rotenone

> <SYNONYMS>
(−)-cis-rotenone; (−)-rotenone; (12aS,6aS,2R)-8,9-dimethoxy-2-(1-methylvinyl)-1,2-dihydrochromano[3,4-b]furano [2,3-h]chroman-6-one; [2R-(2α,6aα,12aα)]-1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)[1]benzopyrano[3,4-b]furo[2,3-H][1]benzopyran-6(6aH)-one; 5'β-rotenone; Dactinol; Tubatoxin

$$$$