Mrv1652303192001563D          

 46 50  0  0  0  0            999 V2000
   -7.2062   -3.6957    1.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   -5.2871   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8599    1.9310   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4553    2.7477    2.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443    4.4829    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599    3.7819   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -0.0469   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421   -4.7608   -1.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0731    2.5625   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    3.4010    1.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8169    5.6184    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976    4.9405    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1253   -5.4087   -2.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.2112    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179    1.3094    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731    2.3401   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015    2.3106    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541    1.2200    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895   -0.8540   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613   -2.4047   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917   -3.8950    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0218    2.0065    0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510    3.5721   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395   -1.0900   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7991   -3.9897   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4832    3.2996    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1319    5.8469    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325   -1.8563   -0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1925   -5.2911   -1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0941   -4.5171   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -3.4639   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    2.2178    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747   -1.9938   -1.0674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5552   -3.3297   -0.4869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3364   -3.1561   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345   -0.9098   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087    1.8099    0.2792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    0.0739    0.0231 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7216    3.9543    0.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7023    7.0169    1.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3937   -5.9382   -1.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    3.5219    0.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720   -0.9435   -0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2126   -4.4492    0.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -4.7568   -0.6101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -4.0542   -1.0094 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  9  2  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  2  0  0  0  0
  5 11  2  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  2  0  0  0  0
  7 14  2  0  0  0  0
  7 24  1  0  0  0  0
  8 13  2  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 26  2  0  0  0  0
 11 27  1  0  0  0  0
 12 27  2  0  0  0  0
 13 29  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 24  2  0  0  0  0
 19 28  1  0  0  0  0
 20 24  1  0  0  0  0
 20 31  2  0  0  0  0
 21 25  2  0  0  0  0
 21 30  1  0  0  0  0
 25 34  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 28 33  1  0  0  0  0
 28 35  2  0  0  0  0
 29 30  2  0  0  0  0
 29 41  1  0  0  0  0
 30 44  1  0  0  0  0
 31 35  1  0  0  0  0
 31 45  1  0  0  0  0
 32 37  2  0  0  0  0
 32 42  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 46  1  0  0  0  0
 35 46  1  0  0  0  0
 36 38  2  3  0  0  0
 36 43  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000775

> <DATABASE_NAME>
CDB

> <SMILES>
COC1=CC(\C=C\C(\O)=N\CCC2=CC=C(O)C=C2)=CC2=C1O[C@@H]([C@H]2C(O)=NCCC1=CC=C(O)C=C1)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+/t33-,34+/m0/s1

> <INCHI_KEY>
DROXVBRNXCRUHP-XALRPAEYSA-N

> <FORMULA>
C36H36N2O8

> <MOLECULAR_WEIGHT>
624.69

> <EXACT_MASS>
624.247166127

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
68.77634812681919

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(1E)-2-[(Z)-[2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl]eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidic acid

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.558128581439457

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.258051542697756

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.617415355081192

> <JCHEM_PKA_STRONGEST_BASIC>
6.2681248202544

> <JCHEM_POLAR_SURFACE_AREA>
153.56

> <JCHEM_REFRACTIVITY>
175.28690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(1E)-2-[(Z)-[2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl]eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000775

> <GENERIC_NAME>
Grossamide

$$$$