Mrv1652303192001563D          

 44 48  0  0  0  0            999 V2000
   14.5818   -1.9520    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3426   -1.4264    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6753   -1.4628    1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4100   -0.8946    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7837   -0.2845    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4327    0.3255    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3480   -0.6732    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0564   -0.0203    0.3547 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8393   -0.6877    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.8972   -0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622   -0.0023    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418   -0.6415   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339   -0.0332    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0342   -0.8043   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393   -0.2745   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328    1.0517    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148    1.5699    0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    0.7994   -0.5026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6174   -0.5893    0.0420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3392   -1.0631   -0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622   -1.5268   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852   -2.3883   -1.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9363   -1.5575    0.2316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8557   -2.5603   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1759   -2.6369    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0459   -1.4697    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9132   -1.3276   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7644   -0.2658   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8012    0.6944    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6483    1.7682    0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9529    0.5822    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1054   -0.4977    1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071    1.4729   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359    2.1037    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7459    2.7532    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2790    3.3887    1.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4334    2.7886   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6552    3.4709   -0.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9223    2.1641   -1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271    1.5217   -1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783    1.8111    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434    1.2854    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4692   -0.2516   -0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7300   -0.8148   -0.8011 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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 18 33  1  1  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 16 41  1  0  0  0  0
 41 42  2  0  0  0  0
  5 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44  2  1  0  0  0  0
 42 13  1  0  0  0  0
 20 15  1  0  0  0  0
 32 26  1  0  0  0  0
 40 33  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000772

> <DATABASE_NAME>
CDB

> <SMILES>
OC1=CC=C(CCNC(=O)\C=C\C2=CC3=C(O[C@@H]([C@H](O3)C(=O)NCCC3=CC=C(O)C=C3)C3=CC(O)=C(O)C=C3)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H32N2O8/c37-25-8-1-21(2-9-25)15-17-35-31(41)14-6-23-5-13-29-30(19-23)44-33(32(43-29)24-7-12-27(39)28(40)20-24)34(42)36-18-16-22-3-10-26(38)11-4-22/h1-14,19-20,32-33,37-40H,15-18H2,(H,35,41)(H,36,42)/b14-6+/t32-,33+/m1/s1

> <INCHI_KEY>
YJZSVAMKJBSVAX-OFIDKDFJSA-N

> <FORMULA>
C34H32N2O8

> <MOLECULAR_WEIGHT>
596.636

> <EXACT_MASS>
596.215865998

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
64.58267678403652

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-3-(3,4-dihydroxyphenyl)-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>
4.05

> <JCHEM_LOGP>
4.768872830666666

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.406686993043595

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.903121137922973

> <JCHEM_PKA_STRONGEST_BASIC>
-0.38805222745987933

> <JCHEM_POLAR_SURFACE_AREA>
157.58

> <JCHEM_REFRACTIVITY>
164.22659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-3-(3,4-dihydroxyphenyl)-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>
CDB000772

> <GENERIC_NAME>
Cannabisin M

$$$$