Mrv0541 11161311562D          

 32 36  0  0  0  0            999 V2000
    4.3078   -2.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3944   -2.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2344   -0.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -2.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420    1.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -0.2533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7295   -0.9678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9670   -1.6823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1420   -1.6823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3796   -0.9678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9670   -0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295    0.4612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7378   -0.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262   -1.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171   -0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2344   -0.9678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3078    1.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920   -0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2344   -1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669   -0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -3.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9440   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892   -1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892   -0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040   -0.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -0.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 21  1  0  0  0  0
  8  2  1  6  0  0  0
  2 26  1  0  0  0  0
 18  3  1  1  0  0  0
  4 25  1  0  0  0  0
 12  5  1  1  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7  9  1  0  0  0  0
  7 15  1  1  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  6  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  1  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01295

> <DATABASE_NAME>
drugbank

> <SMILES>
CO.CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1)=C(O)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C25H35NO4.CH4O/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24;1-2/h6-7,16-17,20,26-28H,8-13H2,1-5H3;2H,1H3/t16-,17-,20-,22+,23-,24+,25-;/m1./s1

> <INCHI_KEY>
LHQZGKOEAFHWBM-GAZCGFTGSA-N

> <FORMULA>
C26H39NO5

> <MOLECULAR_WEIGHT>
445.5916

> <EXACT_MASS>
445.282823363

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9979440007189585

> <JCHEM_AVERAGE_POLARIZABILITY>
45.88647008048586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,6S,14R,15R,16R)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-ol; methanol

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.3001822872115762

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.298035225750237

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.796365754933557

> <JCHEM_PKA_STRONGEST_BASIC>
10.490180324557924

> <JCHEM_POLAR_SURFACE_AREA>
70.95

> <JCHEM_REFRACTIVITY>
114.52560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01295

> <NAME>
Hydroxynorbuprenorphine

$$$$