Mrv1652310211604462D          

 34 35  0  0  1  0            999 V2000
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -4.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -4.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2903   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6258   -4.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752   -6.2307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5957   -6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312   -5.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7517   -5.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2366   -5.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571   -5.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5420   -6.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2065   -7.3069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3860   -7.3931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0504   -8.1468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2299   -8.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450   -7.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944   -8.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -9.0729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5890   -8.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5376   -7.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4396   -6.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7384   -9.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6359   -9.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0092   -9.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354   -8.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8709   -8.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914   -7.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0873   -4.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 10 27  1  0  0  0  0
 23 28  1  1  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 19 31  1  1  0  0  0
 18 32  1  1  0  0  0
 17 33  1  6  0  0  0
 13 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13078

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1\C=C/C\C(C)=C/C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\C1=NOC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H39NO6/c1-16-9-8-10-17(2)25(31)20(5)26(32)27(6,7)23(29)15-24(30)33-22(12-11-16)18(3)13-21-14-19(4)34-28-21/h8,10-11,13-14,17,20,22-23,25,29,31H,9,12,15H2,1-7H3/b10-8-,16-11-,18-13+/t17-,20+,22-,23-,25-/m0/s1

> <INCHI_KEY>
JAYGOFBXDFAXBW-CYEKYUJNSA-N

> <FORMULA>
C27H39NO6

> <MOLECULAR_WEIGHT>
473.61

> <EXACT_MASS>
473.27773798

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.704271931457136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.516636827666666

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.690584247576275

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.063017177325577

> <JCHEM_PKA_STRONGEST_BASIC>
0.8011782587084691

> <JCHEM_POLAR_SURFACE_AREA>
109.86000000000001

> <JCHEM_REFRACTIVITY>
134.1023

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13078

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
KOSN-1724

> <SYNONYMS>
ISO-Fludelone

$$$$