Mrv0541 02231218142D          

 31 33  0  0  1  0            999 V2000
    4.6185   -2.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    4.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    2.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    4.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -0.9298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6350   -1.3423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2060   -1.3423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -2.0568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9205   -0.1048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0475   -2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.3077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3495   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    2.7828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7784    2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    3.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3489   -0.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
 10  2  1  1  0  0  0
  2 14  1  0  0  0  0
 13  3  1  6  0  0  0
  3 21  1  0  0  0  0
 16  4  1  6  0  0  0
  4 22  1  0  0  0  0
  5 22  2  0  0  0  0
  6 28  2  0  0  0  0
  7 22  1  0  0  0  0
 26  7  1  1  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  6  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  6  0  0  0
 12 19  1  6  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05864

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1([C@H](OC)[C@@H](CC[C@]11CO1)OC(=O)N[C@H](C(C)C)C(N)=O)[C@@]1(C)O[C@@H]1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t14-,15-,16-,17-,18-,21+,22+/m1/s1

> <INCHI_KEY>
QBDVVYNLLXGUGN-XGTBZJOHSA-N

> <FORMULA>
C22H36N2O6

> <MOLECULAR_WEIGHT>
424.531

> <EXACT_MASS>
424.257336894

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.615947924809346e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
46.272189517289846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl N-[(1R)-1-carbamoyl-2-methylpropyl]carbamate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.0686739583333322

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.48452667307439

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.445682278098559

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5960804425701265

> <JCHEM_POLAR_SURFACE_AREA>
115.71

> <JCHEM_REFRACTIVITY>
110.4254

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05864

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PPI-2458

$$$$