11442
  -OEChem-06282220273D

 48 49  0     1  0  0  0  0  0999 V2000
    0.3574    0.2608   -0.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812   -1.0632   -1.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -2.3033    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    1.1291    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863   -0.2115   -0.3186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9326   -0.1027    0.2921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3787    2.0712   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616    1.8108    1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401   -0.8370    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456   -0.3732   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6702   -0.6622    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604    0.0870   -0.8148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6336   -1.3893    1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3061    0.2499   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992   -1.3721   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710    0.8420   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    0.0658    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506   -1.3208    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    2.3324   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8816    0.3795    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    0.5800    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1678   -0.1733    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427   -0.4410   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -0.4461    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044    1.5607   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243    2.7277   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    2.7022   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586    2.5820    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186    2.3002    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126    1.1315    2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -1.5368    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    0.4430   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2358   -0.6733    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3068   -2.0147    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1246   -2.0398    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9714   -0.3199   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8963    1.0205   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748    0.7599   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613   -1.7288   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862   -2.0499   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199    2.7438   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743    2.7767    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134    2.6494    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437    1.2962    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826   -0.4066    1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0142    1.4020   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9886    0.0307   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726   -1.0010    0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
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  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
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 22 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13746

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZCVAOQKBXKSDMS-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3

> <INCHI_KEY>
ZCVAOQKBXKSDMS-UHFFFAOYSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.414

> <EXACT_MASS>
302.188194697

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.3978409609868073e-13

> <JCHEM_AVERAGE_POLARIZABILITY>
34.5588698944844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <JCHEM_LOGP>
4.056190477666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.468797092536356

> <JCHEM_PKA_STRONGEST_BASIC>
-5.948486023212152

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
88.70999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
pyrethrin

> <JCHEM_VEBER_RULE>
0

$$$$