Mrv0541 09061400462D          

 28 32  0  0  1  0            999 V2000
    5.0960    0.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193    0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783    0.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    1.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398    2.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    1.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799    0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    2.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928    1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    2.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8181    1.5480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3948    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683    1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    0.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    0.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1177    1.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842    1.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647    2.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916    2.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932    1.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    2.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 12  7  2  0  0  0  0
 13  4  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17  9  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  2  0  0  0  0
 21 19  2  0  0  0  0
 22  1  1  0  0  0  0
 22 15  1  0  0  0  0
 23  2  1  0  0  0  0
 23 16  1  0  0  0  0
 24  6  1  0  0  0  0
 24 13  1  0  0  0  0
 25  9  1  0  0  0  0
 25 14  1  0  0  0  0
 26 17  1  0  0  0  0
 26 20  1  0  0  0  0
 17 27  1  1  0  0  0
 18 28  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D0800

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12COC3=CC(OC)=C(OC)C=C3[C@]1([H])C(=O)C1=C(O2)C2=C(OCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-22-15-7-12-14(8-16(15)23-2)25-9-17-18(12)19(21)11-3-4-13-10(5-6-24-13)20(11)26-17/h3-4,7-8,17-18H,5-6,9H2,1-2H3/t17-,18+/m1/s1

> <INCHI_KEY>
NZVPMEQJVQAGNB-MSOLQXFVSA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.3533

> <EXACT_MASS>
354.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.64567361936932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,13S)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.285799649333333

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.826083013837446

> <JCHEM_PKA_STRONGEST_BASIC>
-4.190681365189606

> <JCHEM_POLAR_SURFACE_AREA>
63.22000000000001

> <JCHEM_REFRACTIVITY>
92.59740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,13S)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0800

> <NAME>
Rotenone

> <CAS>
83-79-4

> <SYNONYMS>
(-)-cis-Rotenone; (-)-Rotenone; 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; Dactinol; Derrin; Derris, JMAF; Dri-kil; Nicouline; Noxfish; Paraderil; Tubotoxin

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Ether; Ester; Food Toxin; Metabolite; Lachrymator; Household Toxin; Synthetic Compound

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