Mrv1909 06171916422D          

 34 38  0  0  1  0            999 V2000
   -2.4555    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    1.1383    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
    2.8022    3.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822    3.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2682    1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109    2.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147    2.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883    0.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551    0.3415    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
    3.2909    2.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995    2.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509    2.4677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8309    2.3769    0.0000 C   0  0  1  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    0.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    2.5089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1396    1.8030    0.0000 C   0  0  2  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
    0.4996    1.6213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3212    1.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0334    1.2864    0.0000 N   0  0  0  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
    5.4195    2.1665    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
    0.5249    0.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183    2.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622    3.1324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    1.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770    0.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734    3.3149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    2.5586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 12  1  1  0  0  0  0
 13  4  1  0  0  0  0
 13  8  2  0  0  0  0
 14  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15  5  1  0  0  0  0
 16  9  1  0  0  0  0
 15 16  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  9  1  0  0  0  0
 20 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21  2  1  1  0  0  0
 21  7  1  0  0  0  0
 21 13  1  0  0  0  0
 20 21  1  0  0  0  0
 22  3  1  1  0  0  0
 22 10  1  0  0  0  0
 16 22  1  0  0  0  0
 23 18  1  1  0  0  0
 23 19  1  0  0  0  0
 22 23  1  0  0  0  0
 24 12  2  0  0  0  0
 23 24  1  0  0  0  0
 25 11  1  0  0  0  0
 26 14  2  0  0  0  0
 17 27  1  0  0  0  0
 28 18  2  0  0  0  0
 29 12  1  0  0  0  0
 19 29  1  0  0  0  0
 15 30  1  1  0  0  0
 16 31  1  6  0  0  0
 17 32  1  6  0  0  0
 19 33  1  1  0  0  0
 20 34  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET02573

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO5/c1-12-24-23(18(28)11-25)19(29-12)9-16-15-5-4-13-8-14(26)6-7-21(13,2)20(15)17(27)10-22(16,23)3/h6-8,15-17,19-20,25,27H,4-5,9-11H2,1-3H3/t15-,16-,17-,19+,20+,21-,22-,23+/m0/s1

> <INCHI_KEY>
KENSGCYKTRNIST-RVUAFKSESA-N

> <FORMULA>
C23H29NO5

> <MOLECULAR_WEIGHT>
399.487

> <EXACT_MASS>
399.204573038

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.613815726711834

> <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)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,14,17-trien-16-one

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.361059708666666

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.914645888367668

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.760042215826479

> <JCHEM_PKA_STRONGEST_BASIC>
0.5467306075948626

> <JCHEM_POLAR_SURFACE_AREA>
96.19000000000001

> <JCHEM_REFRACTIVITY>
107.96769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02573

> <NAME>
21-Deflazacort

> <UNII>
T1LWN33J2P

$$$$