Mrv0541 07091309182D          

 32 36  0  0  0  0            999 V2000
   -2.7606    3.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    1.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327    0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109    2.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    3.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148    2.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552    0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    2.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    2.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909    2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    3.3142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8083    1.0475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1452    0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    1.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    1.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    1.8939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4997    1.6214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3213    1.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5412    0.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196    2.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336    4.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970    0.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    0.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183    2.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334    1.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 10  1  0  0  0  0
 21  5  1  0  0  0  0
 22 14  1  0  0  0  0
 22 18  1  0  0  0  0
 23  2  1  1  0  0  0
 23  7  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24  3  1  1  0  0  0
 24 11  1  0  0  0  0
 24 15  1  0  0  0  0
 25 19  1  1  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  2  0  0  0  0
 17 28  1  1  0  0  0
 18 29  1  1  0  0  0
 30 19  2  0  0  0  0
 31 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 21  1  0  0  0  0
 32 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00476

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC1OC2CC3C4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O7/c1-4-5-21-31-20-10-15-14-9-17(28)16-8-13(27)6-7-23(16,2)22(14)18(29)11-24(15,3)25(20,32-21)19(30)12-26/h6-8,14-15,17-18,20-22,26,28-29H,4-5,9-12H2,1-3H3/t14?,15?,17-,18+,20?,21?,22?,23+,24+,25-/m1/s1

> <INCHI_KEY>
JBVVDXJXIDYDMF-QNOBRMIYSA-N

> <FORMULA>
C25H34O7

> <MOLECULAR_WEIGHT>
446.5333

> <EXACT_MASS>
446.230453442

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5206718490191905e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
46.617030104492166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8S,9S,11S,13R,19R)-11,19-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.5030789333333332

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.448194550245347

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.681756446161524

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8515319675339965

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
117.62529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00476

> <NAME>
6-beta-hydroxybudesonide

$$$$