Mrv1652303192001563D          

 47 50  0  0  0  0            999 V2000
   -2.3805    5.4922    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731    3.1677    2.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    0.7334   -0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7209   -1.2852   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8076   -4.7135    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7574   -3.9502    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -0.7882   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744   -0.2317    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2196    2.0117   -2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7000    1.4643   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262   -0.6183   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5883   -5.5020    2.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5448   -4.7554    1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0553    3.0039   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826   -0.5897   -0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613    0.4870    1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588   -1.4318   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5796   -3.0707   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886   -1.7455    0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4293   -1.7081    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317    1.0410    1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577    3.1128   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113   -0.6378   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3958   -3.9252    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574    0.0267    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629    2.0362   -1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8800    0.7709   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9693   -5.5326    2.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5352    4.0717   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    0.4363   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1778    4.1352   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964    1.2483    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9547    0.2168    2.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    0.9452   -2.3722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4202    0.0412   -1.3551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3475   -0.7882   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6719   -0.6629    1.5883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186   -0.8344   -0.6526 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0640    1.5164   -0.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6946   -6.3469    2.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4004    5.0822   -0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5083    1.1404    2.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304    1.5091   -3.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472   -1.6340    0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947    5.2226   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075    2.2875    1.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645    0.7157   -0.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  0  0  0  0
  3 10  2  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  2  0  0  0  0
  5 12  2  0  0  0  0
  5 24  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  2  0  0  0  0
  7 15  2  0  0  0  0
  7 25  1  0  0  0  0
  8 16  2  0  0  0  0
  8 25  1  0  0  0  0
  9 14  2  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 27  2  0  0  0  0
 12 28  1  0  0  0  0
 13 28  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  2  0  0  0  0
 21 32  1  0  0  0  0
 22 26  2  0  0  0  0
 22 31  1  0  0  0  0
 26 34  1  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 31  2  0  0  0  0
 29 41  1  0  0  0  0
 30 32  2  0  0  0  0
 30 47  1  0  0  0  0
 31 45  1  0  0  0  0
 32 46  1  0  0  0  0
 33 37  2  0  0  0  0
 33 42  1  0  0  0  0
 34 35  1  0  0  0  0
 34 43  1  1  0  0  0
 35 36  1  0  0  0  0
 35 47  1  1  0  0  0
 36 38  2  3  0  0  0
 36 44  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000770

> <DATABASE_NAME>
CDB

> <SMILES>
COC1=C(O)C=CC(=C1)[C@@H](O)[C@@H](OC1=C(OC)C=C(\C=C\C(\O)=N/CCC2=CC=C(O)C=C2)C=C1)C(O)=NCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H38N2O9/c1-45-31-22-26(9-14-29(31)41)34(43)35(36(44)38-20-18-24-5-12-28(40)13-6-24)47-30-15-7-25(21-32(30)46-2)8-16-33(42)37-19-17-23-3-10-27(39)11-4-23/h3-16,21-22,34-35,39-41,43H,17-20H2,1-2H3,(H,37,42)(H,38,44)/b16-8+/t34-,35-/m1/s1

> <INCHI_KEY>
RMSITXIMTOOGNZ-IYFCKDFNSA-N

> <FORMULA>
C36H38N2O9

> <MOLECULAR_WEIGHT>
642.705

> <EXACT_MASS>
642.257730812

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
68.64828082692176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E,2E)-3-{4-[(1R,2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-{[2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}ethoxy]-3-methoxyphenyl}-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
2.832376636140926

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.339732939968929

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.3230595204144615

> <JCHEM_PKA_STRONGEST_BASIC>
11.586665035529522

> <JCHEM_POLAR_SURFACE_AREA>
173.79

> <JCHEM_REFRACTIVITY>
178.01360000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E,2E)-3-{4-[(1R,2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-{[2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}ethoxy]-3-methoxyphenyl}-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000770

> <GENERIC_NAME>
Cannabisin E

$$$$