Mrv0541 02231215412D          

 40 44  0  0  1  0            999 V2000
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   -2.6991    5.4839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8827    4.6796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2377    4.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    4.3216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6260    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115    3.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115    2.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971    1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115    0.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693    4.6796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914    3.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1234    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6454    1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4134    2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5364    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529    5.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3572    5.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385    6.1289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    6.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192    6.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6839    6.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5066    6.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8645    7.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3998    7.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771    7.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135    6.1289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8556    6.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203    7.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271    8.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691    9.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    9.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817    9.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397    8.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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  8 13  1  0  0  0  0
  5 14  1  0  0  0  0
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 19 20  1  0  0  0  0
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 30 31  2  0  0  0  0
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  2 32  1  0  0  0  0
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 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01732

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](O)[C@@H](COC2=CC=CC=C2)N(CC2=CC=CC=C2)C(=O)N(CC2=CC=CC=C2)[C@H]1COC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H34N2O5/c36-31-29(23-39-27-17-9-3-10-18-27)34(21-25-13-5-1-6-14-25)33(38)35(22-26-15-7-2-8-16-26)30(32(31)37)24-40-28-19-11-4-12-20-28/h1-20,29-32,36-37H,21-24H2/t29-,30+,31-,32-/m0/s1

> <INCHI_KEY>
InChIKey=SQBOSZXDOHQFAA-RACKDBBVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
58.017207248458504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
538.246772208

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H34N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.955255162333333

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MASS>
538.6335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.585931131030993

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.162724870408557

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6362947274348558

> <JCHEM_POLAR_SURFACE_AREA>
82.47

> <JCHEM_REFRACTIVITY>
152.35539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01732

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4r,5s,6s,7r)-1,3-Dibenzyl-4,7-Bis(Phenoxymethyl)-5,6-Dihydroxy-1,3 Diazepan-2-One

$$$$