6441454
  -OEChem-06181810583D

 58 57  0     0  0  0  0  0  0999 V2000
    1.3694   -1.9975   -2.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3374   -3.8622   -1.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762    2.8053   -1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191    2.5376   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792    1.5475   -1.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127    3.8024   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555    1.7934   -1.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025    3.5532   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147    1.6646   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115    1.2600    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108    0.0033    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813   -1.4783    1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456   -1.1571    1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286   -2.4770   -1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261    0.4948    2.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -1.0758    1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -1.2146    2.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -0.3533    3.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812   -1.7515   -1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093   -1.5572   -1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399   -0.9333    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223    0.8816    2.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148    0.1814    2.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090   -2.6672   -1.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.5503   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782    3.2524   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    1.7991   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    2.0927   -2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    0.7476   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280    1.1609   -2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149    4.2441    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    4.5439   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    2.1135   -2.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7417    3.1426   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191    4.4882   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    2.8462    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    1.8828   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289    2.0619    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338    1.1882    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    0.0534    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -0.9577    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -2.5450    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158   -1.9606    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   -3.0090   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016   -3.2676   -1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149    0.0580    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290    1.4375    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567   -1.4383    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -1.8520    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -1.7531    3.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -0.2279    4.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1438   -2.5849   -2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
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  7  9  2  0  0  0  0
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  8 34  1  0  0  0  0
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  9 37  1  0  0  0  0
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 23 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14088

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-,19-18-

> <INCHI_KEY>
AVKOENOBFIYBSA-WMPRHZDHSA-N

> <FORMULA>
C22H34O2

> <MOLECULAR_WEIGHT>
330.5042

> <EXACT_MASS>
330.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.577538424973

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid

> <ALOGPS_LOGP>
7.18

> <JCHEM_LOGP>
7.114386484333333

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885498414345382

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
110.2726

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$