Mrv2304 09062320492D          

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    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB18008

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCC1=C(NCC2=CC=CC=C2)C(=O)C([C@@H]2C=C(C)CC[C@H]2C(C)=C)=C(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H35NO3/c1-5-6-8-13-22-25(29-17-20-11-9-7-10-12-20)27(31)24(28(32)26(22)30)23-16-19(4)14-15-21(23)18(2)3/h7,9-12,16,21,23,29,32H,2,5-6,8,13-15,17H2,1,3-4H3/t21-,23-/m1/s1

> <INCHI_KEY>
NTGIXJASMBWXRO-JTHBVZDNSA-N

> <FORMULA>
C28H35NO3

> <MOLECULAR_WEIGHT>
433.592

> <EXACT_MASS>
433.261693991

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00010182835606452867

> <JCHEM_AVERAGE_POLARIZABILITY>
50.78010303750467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,6'R)-3-(benzylamino)-6-hydroxy-3'-methyl-4-pentyl-6'-(prop-1-en-2-yl)-[1,1'-bi(cyclohexane)]-1(6),2',3-triene-2,5-dione

> <JCHEM_LOGP>
6.230015202666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.844221235250252

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.6627527901174055

> <JCHEM_PKA_STRONGEST_BASIC>
-5.251371929600625

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
133.1512

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,6'R)-3-(benzylamino)-6-hydroxy-3'-methyl-4-pentyl-6'-(prop-1-en-2-yl)-[1,1'-bi(cyclohexane)]-1(6),2',3-triene-2,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18008

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Etrinabdione

> <SYNONYMS>
(1'r,6'r)-3-(benzylamine)-6-hydroxy-3'-methyl-4-pentyl-6'-(prop-1-en-2-yl)-(1,1'-bi(cyclohexane))-2',3,6-triene-2,5-dione; (1'r,6'r)-3-(benzylamino)-6-hydroxy-3'-methyl-4-pentyl-6'-(prop-1-en-2-yl)-(1,1'-bi(cyclohexane))-2',3,6-triene-2,5-dione; 2,5-cyclohexadiene-1,4-dione, 2-hydroxy-3-((1r,6r)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-6-pentyl-5-((phenylmethyl)amino)-

$$$$