636427
  -OEChem-12101721143D

 60 60  0     1  0  0  0  0  0999 V2000
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   -5.0257   -1.0713    1.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753    0.3058   -0.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556    1.4803   -1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620    2.3987   -2.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9559    2.2455   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985    3.3992   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121    1.3469    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953    2.7788   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985    2.0472    0.8647 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9372    1.9440   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877    1.3949    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432    0.4824    1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389   -0.7897    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622    1.0472    1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069   -1.6734    1.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472    3.0339    1.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -2.9731    1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6756    0.0843    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831   -2.7623    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -2.7027    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450   -2.6265   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809   -2.5074   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -2.4313   -1.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189   -2.3717   -1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819    0.8330   -0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951    0.8206   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8837    1.7809   -2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    2.8290   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5207    4.0348   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842    4.0790   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976    0.5961   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    0.7914    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    2.1738    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190    3.5891    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538    2.6192    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    2.5680   -1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445    1.1144   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966    0.8480   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608    2.2380    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    0.1984    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827    1.0313    2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -0.5023    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135   -1.3510    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  ISO  1   1 123
M  END
> <DATABASE_ID>
DB05683

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CCCCCCCCCCCCC1=CC=C([123I])C=C1)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H35IO2/c1-19(18-22(24)25)12-10-8-6-4-2-3-5-7-9-11-13-20-14-16-21(23)17-15-20/h14-17,19H,2-13,18H2,1H3,(H,24,25)/i23-4

> <INCHI_KEY>
NPCIWINHUDIWAV-NSYCNWAXSA-N

> <FORMULA>
C22H35IO2

> <MOLECULAR_WEIGHT>
454.426

> <EXACT_MASS>
454.169303311

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.7614675949497

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[4-(¹²³I)iodophenyl]-3-methylpentadecanoic acid

> <ALOGPS_LOGP>
7.30

> <JCHEM_LOGP>
8.606350325000001

> <ALOGPS_LOGS>
-7.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.998375207124867

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
115.08969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.82e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
I-123 bmipp

> <JCHEM_VEBER_RULE>
0

$$$$