Mrv1909 12131920092D          

 35 39  0  0  1  0            999 V2000
   13.5445   -5.1850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7569   -5.4331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0225   -5.8574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0332   -4.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5730   -4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7497   -6.2527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0524   -5.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7388   -4.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5299   -6.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8027   -5.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8135   -4.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569   -3.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0379   -6.6627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3369   -5.4224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5397   -4.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7423   -2.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3297   -6.2455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0379   -7.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4776   -4.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2048   -4.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6070   -6.6520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3224   -7.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9165   -4.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6035   -7.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8951   -6.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5998   -5.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8951   -7.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1796   -6.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1796   -7.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -7.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7353   -7.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0235   -5.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3152   -7.1192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875   -3.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7280   -3.9682    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  1  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
 11 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02912

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@H]3OC(O)(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O7/c1-4-8-24(30)31-20-11-17-16-6-5-14-10-15(27)7-9-22(14,2)21(16)18(28)12-23(17,3)25(20,32-24)19(29)13-26/h7,9-10,16-18,20-21,26,28,30H,4-6,8,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22-,23-,24?,25+/m0/s1

> <INCHI_KEY>
HDGUJHRQHWTOIY-TUISPTSDSA-N

> <FORMULA>
C25H34O7

> <MOLECULAR_WEIGHT>
446.54

> <EXACT_MASS>
446.230453435

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.51146337100645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_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

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
2.562476918

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.749067425119252

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.322235943673771

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851416304860768

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
118.04599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-01 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>
DBMET02912

> <NAME>
22-hydroxy Intermediate Metabolite of Budesonide

$$$$