Mrv1652303192001563D          

 44 48  0  0  0  0            999 V2000
   -6.5519   -5.1908    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4328   -4.2224    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -3.3538   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660   -2.4322   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -2.3272    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574   -1.3527    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564   -0.0430    1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043    0.9498    1.1425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030    1.9699    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271    2.2236    0.4464 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2491    1.3141   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    1.8324   -0.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -0.0604    0.1837 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991   -0.8340   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -2.2882    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716   -3.1177   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426   -3.3451    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6608   -4.1328   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -4.7344   -1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5155   -5.5346   -2.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3238   -4.5217   -2.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -3.7239   -1.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848    2.1381    1.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870    2.8012    2.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375    3.8520    2.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    3.7144    2.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854    4.6748    2.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    5.8076    2.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    6.7792    1.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225    5.9269    1.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    7.0766    0.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557    4.9715    1.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978    1.0628    2.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720    0.3851    3.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967    2.0128   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566    2.2379   -1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213    2.2748   -2.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216    2.0792   -3.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    2.1216   -4.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721    1.8542   -3.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435    1.6557   -4.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186    1.8223   -2.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094   -3.2002    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5342   -4.1333    1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  2  0  0  0  0
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 18 19  2  0  0  0  0
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 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 10 23  1  0  0  0  0
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  9 35  1  6  0  0  0
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 38 39  1  0  0  0  0
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  5 43  1  0  0  0  0
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 44  2  1  0  0  0  0
 33  8  1  0  0  0  0
 42 35  1  0  0  0  0
 22 16  1  0  0  0  0
 32 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000778

> <DATABASE_NAME>
CDB

> <SMILES>
CC1=CC=C(CCN2C([C@H](C(=O)NCCC3=CC=C(O)C=C3)\C(=C/C3=CC=C(O)C(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H34N2O7/c1-21-2-4-23(5-3-21)15-17-37-33(25-9-13-29(40)31(42)20-25)32(34(43)36-16-14-22-6-10-26(38)11-7-22)27(35(37)44)18-24-8-12-28(39)30(41)19-24/h2-13,18-20,32-33,38-42H,14-17H2,1H3,(H,36,43)/b27-18+/t32-,33-/m1/s1

> <INCHI_KEY>
IAVLSVVJBRDTTD-JTYZNVFISA-N

> <FORMULA>
C35H34N2O7

> <MOLECULAR_WEIGHT>
594.664

> <EXACT_MASS>
594.236601443

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
63.321897324414245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4E)-2-(3,4-dihydroxyphenyl)-4-[(3,4-dihydroxyphenyl)methylidene]-N-[2-(4-hydroxyphenyl)ethyl]-1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
5.300002422333334

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.311461370546315

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.817743191207024

> <JCHEM_PKA_STRONGEST_BASIC>
-0.40245688907769595

> <JCHEM_POLAR_SURFACE_AREA>
150.56

> <JCHEM_REFRACTIVITY>
168.0695

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4E)-2-(3,4-dihydroxyphenyl)-4-[(3,4-dihydroxyphenyl)methylidene]-N-[2-(4-hydroxyphenyl)ethyl]-1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000778

> <GENERIC_NAME>
3,3'-Demethyl-heliotropamide

$$$$