Mrv1909 04232019572D          

 40 44  0  0  0  0            999 V2000
   -1.0532    0.2676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8689    1.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -0.3818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1228    1.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -0.3818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8074    0.2676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6231    1.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    1.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954    1.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    1.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205    1.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391    1.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239   -0.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -0.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578   -0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578   -1.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686   -0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686   -2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883   -0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883   -1.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883   -1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687   -0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687   -2.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -1.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -1.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    2.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 22  1  1  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 38  1  1  0  0  0
  4  7  1  0  0  0  0
  4 40  2  0  0  0  0
  5  6  1  0  0  0  0
  5 39  1  6  0  0  0
  6  7  1  0  0  0  0
  6 23  1  6  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 36 37  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+/m1/s1

> <INCHI_KEY>
SQBOSZXDOHQFAA-ZRTHHSRSSA-N

> <FORMULA>
C33H34N2O5

> <MOLECULAR_WEIGHT>
538.6335

> <EXACT_MASS>
538.246772208

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.022958515927142806

> <JCHEM_AVERAGE_POLARIZABILITY>
58.190970210970114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,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_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.585931131030991

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.162724870408557

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6362947274348556

> <JCHEM_POLAR_SURFACE_AREA>
82.47

> <JCHEM_REFRACTIVITY>
152.35540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,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

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00460

> <DRUG_GROUPS>
experimental

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

$$$$