Mrv1909 09132221442D          

 34 36  0  0  0  0            999 V2000
    0.0000    5.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412   -1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745   -1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.2292    0.0000 C   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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 21 30  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  2  0  0  0  0
  3 32  1  0  0  0  0
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 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16931

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(\C=C\C(=O)C(CC2CCC2)C(=O)\C=C\C2=CC=C(OC)C(OC)=C2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O6/c1-31-25-14-10-20(17-27(25)33-3)8-12-23(29)22(16-19-6-5-7-19)24(30)13-9-21-11-15-26(32-2)28(18-21)34-4/h8-15,17-19,22H,5-7,16H2,1-4H3/b12-8+,13-9+

> <INCHI_KEY>
PJOSHEDKRPRCAE-QHKWOANTSA-N

> <FORMULA>
C28H32O6

> <MOLECULAR_WEIGHT>
464.558

> <EXACT_MASS>
464.21988875

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0006306702507699108

> <JCHEM_AVERAGE_POLARIZABILITY>
52.01959874368198

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E,6E)-4-(cyclobutylmethyl)-1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
6.1162981300000006

> <ALOGPS_LOGS>
-6.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.199923666155353

> <JCHEM_PKA_STRONGEST_BASIC>
-4.17765001161233

> <JCHEM_POLAR_SURFACE_AREA>
71.06000000000002

> <JCHEM_REFRACTIVITY>
133.89909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16931

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ASC-JM-17

> <SYNONYMS>
(1e,6e)-1,7-bis(3,4-dimethoxyphenyl)-4-cyclobutylmethyl-1,6-heptadiene-3,5-dione; (1e,6e)-4-(cyclobutylmethyl)-1,7-bis(3,4-dimethoxyphenyl)-1,6-heptadiene-3,5-dione; 1,6-heptadiene-3,5-dione, 4-(cyclobutylmethyl)-1,7-bis(3,4-dimethoxyphenyl)-, (1e,6e)-

$$$$