Mrv1652303192001563D          

 46 49  0  0  0  0            999 V2000
   -2.9651    5.8765    3.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -0.5003    3.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6884    0.4620   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7417   -0.5877   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3793   -2.9467    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7159   -2.2090   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362    3.0648   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720   -0.9949   -1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -1.6627   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9339    1.5254    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9374    0.5082    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4917   -4.2670   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8400   -3.5128   -1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    4.1123   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521   -0.5538   -1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778   -1.8225   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3421   -1.7662   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8667   -0.5386    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450   -2.8588   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7206    0.2663   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941   -0.9628    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506    3.8045    1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    1.7789    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5752   -0.5952   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9759   -1.9092   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206   -1.2040   -0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109    2.8802    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0815    1.5582    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2220   -4.5694   -1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    4.9909    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -0.3023   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    4.8551    1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654   -0.5261    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742    0.5142    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479   -2.2942   -1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320   -0.4385    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3615   -2.4025   -0.4965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4496   -0.1057   -0.1950 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3169    2.6472    1.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3612   -5.8678   -1.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671    6.0404    0.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5034   -2.6254   -2.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569   -1.7920    0.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087    5.7864    2.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -0.2949    2.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439    0.1204    0.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3 10  2  0  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  2  0  0  0  0
  5 12  2  0  0  0  0
  5 25  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  2  0  0  0  0
  7 14  2  0  0  0  0
  7 27  1  0  0  0  0
  8 15  2  0  0  0  0
  8 26  1  0  0  0  0
  9 16  2  0  0  0  0
  9 26  1  0  0  0  0
 10 28  1  0  0  0  0
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 12 29  1  0  0  0  0
 13 29  2  0  0  0  0
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 17 24  1  0  0  0  0
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 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
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 21 33  1  0  0  0  0
 22 27  2  0  0  0  0
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 23 27  1  0  0  0  0
 23 34  2  0  0  0  0
 28 39  1  0  0  0  0
 29 40  1  0  0  0  0
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 30 41  1  0  0  0  0
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 32 44  1  0  0  0  0
 33 45  1  0  0  0  0
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 34 46  1  0  0  0  0
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 36 38  2  0  0  0  0
 36 43  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000771

> <DATABASE_NAME>
CDB

> <SMILES>
COC1=C(O)C=CC(\C=C(/OC2=C(OC)C=C(\C=C\C(\O)=N\CCC3=CC=C(O)C=C3)C=C2)C(O)=NCCC2=CC=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H36N2O8/c1-44-32-22-27(7-14-30(32)41)23-34(36(43)38-20-18-25-5-12-29(40)13-6-25)46-31-15-8-26(21-33(31)45-2)9-16-35(42)37-19-17-24-3-10-28(39)11-4-24/h3-16,21-23,39-41H,17-20H2,1-2H3,(H,37,42)(H,38,43)/b16-9+,34-23-

> <INCHI_KEY>
JCUQMHMUDDMCSX-AADBSILNSA-N

> <FORMULA>
C36H36N2O8

> <MOLECULAR_WEIGHT>
624.69

> <EXACT_MASS>
624.247166127

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
69.02735663147615

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-2-{4-[(1E)-2-[(Z)-[2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl]eth-1-en-1-yl]-2-methoxyphenoxy}prop-2-enimidic acid

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
5.925529919228815

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.103150749823224

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.274889291492265

> <JCHEM_PKA_STRONGEST_BASIC>
6.332269608067703

> <JCHEM_POLAR_SURFACE_AREA>
153.56

> <JCHEM_REFRACTIVITY>
178.37460000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-2-{4-[(1E)-2-[(Z)-[2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl]eth-1-en-1-yl]-2-methoxyphenoxy}prop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000771

> <GENERIC_NAME>
Cannabisin F

$$$$