Mrv1909 09261916142D          

 37 41  0  0  0  0            999 V2000
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   -2.0585    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757    0.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670   -0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -0.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    1.1055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6396    0.4352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4249    0.6828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4321    1.5060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6514    1.7673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4029    2.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048    1.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    1.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255    2.8083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984    3.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737    3.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890    0.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    1.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    2.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996   -0.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065    0.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562   -1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150   -0.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421    0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -0.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388   -1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -1.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -0.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -2.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -3.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    2.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 12 13  1  6  0  0  0
 11 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 10 19  1  1  0  0  0
  9 20  1  1  0  0  0
  8 21  1  1  0  0  0
  1 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  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 19  1  0  0  0  0
 20 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 20  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15495

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1)[C@@]12OC3=C(C(OC)=CC(OC)=C3)[C@]1(O)[C@H](O)[C@@H]([C@H]2C1=CC=CC=C1)C(=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1

> <INCHI_KEY>
DAPAQENNNINUPW-IDAMAFBJSA-N

> <FORMULA>
C29H31NO7

> <MOLECULAR_WEIGHT>
505.567

> <EXACT_MASS>
505.210052342

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
53.71169804966844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-2,3-dihydroxy-10,12-dimethoxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),9,11-triene-4-carboxamide

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
2.388531542000001

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.069047812789591

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.626749974271549

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6799182067995726

> <JCHEM_POLAR_SURFACE_AREA>
97.69000000000001

> <JCHEM_REFRACTIVITY>
136.26150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6R)-2,3-dihydroxy-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15495

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Rocaglamide

$$$$