Mrv1909 02112022492D          

 27 29  0  0  0  0            999 V2000
   -3.6215   -0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069   -0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780   -0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925   -0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215   -1.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359   -0.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089   -0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089   -1.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122   -2.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056    0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359   -0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    2.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 22  2  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02466

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)CCC(C)(C)C2=CC(=CC=C12)C(=O)\C=C\C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)21(25)12-7-16-5-8-17(9-6-16)22(26)27/h5-12,15H,13-14H2,1-4H3,(H,26,27)/b12-7+

> <INCHI_KEY>
ZXQHMEUGMCXKLO-KPKJPENVSA-N

> <FORMULA>
C24H26O3

> <MOLECULAR_WEIGHT>
362.4614

> <EXACT_MASS>
362.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9987160929683186

> <JCHEM_AVERAGE_POLARIZABILITY>
42.2992861903177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E)-3-oxo-3-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
6.174294855666667

> <ALOGPS_LOGS>
-6.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.109091529400667

> <JCHEM_PKA_STRONGEST_BASIC>
-7.299021031196675

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
109.66279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02466

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00042

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BMS-181156

> <SYNONYMS>
(E)-4-(3-Oxo-3-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)benzoic acid

$$$$