Mrv1909 09261916172D          

 35 39  0  0  0  0            999 V2000
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   -0.2481   -0.8288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3734   -2.1620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0584   -0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315   -1.9811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7952   -1.4480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1648   -0.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854   -0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -2.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    0.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816    0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -1.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135   -3.5807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -2.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720   -0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    0.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -1.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644    1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426    1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    1.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    1.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -2.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578   -0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871   -1.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159    1.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    2.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075   -1.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763   -0.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551   -1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211   -3.0131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  5  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
  3 10  1  6  0  0  0
  2 11  1  1  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
  6 15  1  1  0  0  0
  1 16  1  1  0  0  0
 17 10  2  0  0  0  0
  5 18  1  6  0  0  0
 19 11  1  0  0  0  0
 20 11  2  0  0  0  0
 21  9  1  0  0  0  0
 35 10  1  0  0  0  0
 22 23  2  0  0  0  0
 23 20  1  0  0  0  0
 24 19  2  0  0  0  0
 25 14  1  0  0  0  0
 26 22  1  0  0  0  0
 27 15  1  0  0  0  0
 28 15  2  0  0  0  0
 29 21  1  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  2  0  0  0  0
 33 28  1  0  0  0  0
 34 32  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
 24 22  1  0  0  0  0
 14 13  2  0  0  0  0
 34 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15496

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H27NO7/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21(25(28)30)24(29)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,21-22,24,29,31H,1-3H3,(H2,28,30)/t21-,22-,24-,26+,27+/m1/s1

> <INCHI_KEY>
RMNPQEWLGQURNX-PXIJUOARSA-N

> <FORMULA>
C27H27NO7

> <MOLECULAR_WEIGHT>
477.513

> <EXACT_MASS>
477.178752213

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.238784527880696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_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

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
1.9411794106666673

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.053670567136999

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.626720938349527

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2493851039657606

> <JCHEM_POLAR_SURFACE_AREA>
120.47000000000001

> <JCHEM_REFRACTIVITY>
126.4681

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-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>
DB15496

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Didesmethylrocaglamide

> <SYNONYMS>
RocB

$$$$