Mrv2304 09132321412D          

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   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7511   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9841   -1.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB18220

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C(=C/C1=CC=C(S1)C(O)=O)C1=CC2=C(C=C1C)C(C)(C)CCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O2S/c1-14(11-16-7-8-20(26-16)21(24)25)17-13-19-18(12-15(17)2)22(3,4)9-10-23(19,5)6/h7-8,11-13H,9-10H2,1-6H3,(H,24,25)/b14-11+

> <INCHI_KEY>
QPAMXNZWXFZISY-SDNWHVSQSA-N

> <FORMULA>
C23H28O2S

> <MOLECULAR_WEIGHT>
368.54

> <EXACT_MASS>
368.181001316

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.013793195902880757

> <JCHEM_AVERAGE_POLARIZABILITY>
43.29865285540573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(1E)-2-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]thiophene-2-carboxylic acid

> <JCHEM_LOGP>
7.455193185333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8543030900386934

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
110.29579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-en-1-yl]thiophene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB18220

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Indralin

> <SYNONYMS>
2-thiophenecarboxylic acid, 5-((1e)-2-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)-1-propen-1-yl)-; 5-((1e)-2-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)-1-propen-1-yl)-2-thiophenecarboxylic acid; Indraline

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