1050
  Mrv1652305271900162D          

 15 15  0  0  1  0            999 V2000
    3.7934    2.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2970

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)

> <INCHI_KEY>
HEFNNWSXXWATRW-UHFFFAOYSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.761548863086013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(2-methylpropyl)phenyl]propanoic acid

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.8435581993333345

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.851939431757335

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
60.73190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ibuprofen, (+-)-

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2970

> <NAME>
Ibuprofen

> <CAS>
15687-27-1

> <SYNONYMS>
(+-)-2-(P-Isobutylphenyl)propionic acid; (+-)-alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid; (+-)-Ibuprofen; (+-)-P-Isobutylhydratropic acid; (4-Isobutylphenyl)-alpha-methylacetic acid; (RS)-ibuprofen; 2-(4-Isobutylphenyl)propanoic acid; 4-Isobutylhydratropic acid; Act-3; Actiprofen; Adex; Adran; Advil; Advil Liqui-Gels; Aktren; Alges-X; Algoflex; Algofren; Alivium; alpha-(4-Isobutylphenyl)propionate; alpha-(4-Isobutylphenyl)propionic acid; alpha-(P-Isobutylphenyl)propionic acid; alpha-p-Isobutylphenylpropionate; alpha-p-Isobutylphenylpropionic acid; Amibufen; Anco; Anflagen; Apsifen; Artofen; Betagesic; Betaprofen; Bluton; Bonifen; Brufen; Brufort; Buburone; Bugesic; Buprovil; Burana; Butylenin; Caldolor; Calprofen; Cap-Profen; Children's Advil; Children's Elixsure; Children's Ibuprofen; Children's Motrin; Dalsy; Dismenol; Diverin; Dolgin; Dolgirid; Dolgit; Dolo-dolgit; Dolofort; Doloraz; Dolormin; Dorival; Duralbuprofen; Ebufac; EmuProfen; Epobron; Espidifen; Eve; Femadon; Fenbid; Fenpaed; Finalflex; Galprofen; Haltran; Herron Blue; i-profen	; Ibalgin; IBU; Ibu-attritin; IBU-Ratiopharm; Ibu-Vivimed; Ibuflam; Ibugel; Ibugesic; IbuHEXAL; Ibuleve; Ibum; Ibumax; Ibumetin; Ibumidol; Ibupain; Ibuprocin; Ibuprom; Ibuprophen; Ibuprosyn; Ibuprox; Ibustar; Ibutid; Ibux; Ibuxin; Inabrin; Inoven; Ipren; Junior Strength Advil; Junior Strength Ibuprofen; Junior Strength Motrin; Kratalgin; Lamidon; Lebrufen; Liptan; Lotem; Medicol; Medipren; Midol IB; Motrin; Mynosedin; Mypaid; Myprodol; Narfen; Naron Ace	; Neobrufen; NeoProfen; Nobfen; Nobgen; Norvectan; Nuprin; Nureflex; Nurofen; Orbifen; p-Isobutyl-2-phenylpropionate; p-Isobutyl-2-phenylpropionic acid; p-Isobutylhydratropate; p-Isobutylhydratropic acid; Panafen; Para-isobutylhydratropic acid; Pediaprofen; Perifar; Profin; Ranfen; Rapidol; Ratiodolor; Rimafen; Roidenin; Rufen; Salvarina; Seclodin; Solpaflex; Speedpain NANO; Spidifen; Suspren; Tabalon; Tefin; Trendar; Unafen; Upfen; Urem

> <TYPES>
Organic Compound; Drug; Food Toxin; Analgesic, Non-Narcotic; Anti-Inflammatory Agent; Analgesic; Anti-Inflammatory Agent, Non-Steroidal; Cyclooxygenase Inhibitor; Metabolite; Synthetic Compound

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