Mrv1909 12131920142D          

 34 38  0  0  1  0            999 V2000
   13.5452   -5.1853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7576   -5.4334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0233   -5.8577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0340   -4.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5738   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7504   -6.2531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0530   -5.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7395   -4.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5306   -6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8034   -5.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8143   -4.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7576   -3.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0386   -6.6630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3375   -5.4227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5405   -4.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7430   -2.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3303   -6.2458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0386   -7.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4782   -4.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2057   -4.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6075   -6.6523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3231   -7.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9174   -4.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6041   -7.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8956   -6.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6004   -5.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8956   -7.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1801   -6.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1801   -7.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4611   -7.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7360   -7.1592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0242   -5.6563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3158   -7.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2883   -3.6474    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  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  1  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  1  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 17  1  0  0  0  0
 22 24  1  0  0  0  0
 28 29  1  0  0  0  0
  6 31  1  6  0  0  0
 13 32  1  1  0  0  0
 17 33  1  6  0  0  0
  5 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02914

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h6-10,16-18,20-22,26,28H,4-5,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1

> <INCHI_KEY>
OFBFHEDLHIWDQX-KWVAZRHASA-N

> <FORMULA>
C25H32O6

> <MOLECULAR_WEIGHT>
428.525

> <EXACT_MASS>
428.21988875

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.34993239403463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17,19-trien-16-one

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.3719683436666648

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.903062548235708

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.7467102096124

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8561062976628175

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
117.22639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,8S,9S,11S,12S,13R)-6,11-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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02914

> <NAME>
delta6-budesonide

> <UNII>
LSP9K19F7R

$$$$