Mrv1572004221603022D          

 37 41  0  0  1  0            999 V2000
   -2.4556    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697   -1.4395    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
    0.0912    0.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    3.3142    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
    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
    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
   -1.1547    0.5422    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
   -1.9880   -0.6185    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
    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  1  0  0  0  0  0  0  0  0  0
    0.8310    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
   -0.4029    0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    2.5090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1396    1.8031    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
    0.4997    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
   -1.0334    1.2865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582   -0.1374    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
    2.2970    0.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673    0.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -0.2787    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
    1.1623    3.1325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197    1.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770    0.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734    3.3150    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
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  5  1  0  0  0  0
 15  9  2  0  0  0  0
 16  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17  6  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 10  1  0  0  0  0
 22 17  1  0  0  0  0
 22 19  1  0  0  0  0
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 23  8  1  0  0  0  0
 23 15  1  0  0  0  0
 23 22  1  0  0  0  0
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 24 11  1  0  0  0  0
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 26 13  2  0  0  0  0
 26 25  1  0  0  0  0
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 28 16  2  0  0  0  0
 19 29  1  1  0  0  0
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 31 14  1  0  0  0  0
 32 13  1  0  0  0  0
 32 21  1  0  0  0  0
 17 33  1  1  0  0  0
 18 34  1  6  0  0  0
 19 35  1  6  0  0  0
 21 36  1  1  0  0  0
 22 37  1  6  0  0  0
M  END
> <DATABASE_ID>
DB11921

> <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)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1

> <INCHI_KEY>
FBHSPRKOSMHSIF-GRMWVWQJSA-N

> <FORMULA>
C25H31NO6

> <MOLECULAR_WEIGHT>
441.524

> <EXACT_MASS>
441.215137722

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.78966312688307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-6,14,17-trien-8-yl]-2-oxoethyl acetate

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
1.8021851190000002

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.443614623112758

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.741767312248232

> <JCHEM_PKA_STRONGEST_BASIC>
0.4849786704277171

> <JCHEM_POLAR_SURFACE_AREA>
102.26000000000002

> <JCHEM_REFRACTIVITY>
117.11919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deflazacort

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11921

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Deflazacort

> <SYNONYMS>
Deflazacort

> <PRODUCTS>
Deflazacort; Emflaza

> <INTERNATIONAL_BRANDS>
Calcort; Cortax; Decortil; Deflanil; MOAID; Xalcort; Zamen

$$$$