Mrv1652303192001563D          

 45 49  0  0  0  0            999 V2000
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   -3.9685   -3.0646   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1704   -3.2508   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4115   -3.3658    0.6958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4274   -3.5637   -0.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0556   -1.9723    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494   -1.6083    1.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -2.1062    1.4719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2478   -1.0378    1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4802   -1.2646    1.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    0.2827    0.8237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7502    1.3612    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012    1.7192    1.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5730    2.8590    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1937    4.1657    1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9502    5.2504    1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1492    5.0349    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7792    2.6668    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -1.3699    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -1.7460   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159   -1.1454   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0075   -0.1770    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446    0.4151    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5626    1.3467    1.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3769    0.0379   -0.3154 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    0.6317   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6818    2.1113   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0784    2.5902   -0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0056    3.9283   -0.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1290    3.0155   -1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8052    2.5621   -1.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308   -2.7621   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081   -3.3785   -1.1721 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
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  6  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
CDB000773

> <DATABASE_NAME>
CDB

> <SMILES>
COC1=CC(=CC(O)=C1)[C@H]1OC2=C(O[C@H]1C(=O)NCCC1=CC=C(O)C=C1)C=C(\C=C\C(=O)NCCC1=CC=C(O)C=C1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C35H34N2O8/c1-43-29-20-25(19-28(40)21-29)33-34(35(42)37-17-15-23-4-10-27(39)11-5-23)45-31-18-24(6-12-30(31)44-33)7-13-32(41)36-16-14-22-2-8-26(38)9-3-22/h2-13,18-21,33-34,38-40H,14-17H2,1H3,(H,36,41)(H,37,42)/b13-7+/t33-,34-/m1/s1

> <INCHI_KEY>
ABUYVRIWKJMSGL-LMIMLEAISA-N

> <FORMULA>
C35H34N2O8

> <MOLECULAR_WEIGHT>
610.663

> <EXACT_MASS>
610.231516063

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
66.23960444812425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-3-(3-hydroxy-5-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-7-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.914766886666666

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.438919416572098

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.951682858104919

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3880368409115077

> <JCHEM_POLAR_SURFACE_AREA>
146.58

> <JCHEM_REFRACTIVITY>
168.70889999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-3-(3-hydroxy-5-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-7-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000773

> <GENERIC_NAME>
Cannabisin N

$$$$