Mrv1909 10081915422D          

 40 43  0  0  0  0            999 V2000
    2.3645   -1.8460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4885   -0.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085   -0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097   -2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6813   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230    0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1303    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4250   -1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597   -3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7447    0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5517    0.8259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1926    1.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2545    2.2236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4475    2.0521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8066    1.6105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3857    1.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5095    3.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    2.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6135    1.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9106    0.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1036    0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8487   -0.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1 27  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
  3 28  1  0  0  0  0
 29 39  1  1  0  0  0
 30 34  1  0  0  0  0
 31 35  1  1  0  0  0
 32 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 36  1  6  0  0  0
 33 31  1  0  0  0  0
 29 33  1  0  0  0  0
 33 37  1  6  0  0  0
 39 38  1  0  0  0  0
 39 40  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02841

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC1=C(C(=O)C2=CC=C(OC3C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H]3C(O)=O)C=C2)C2=C(O1)C=CC(NS(C)(=O)=O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C27H31NO11S/c1-3-4-5-18-19(16-12-14(28-40(2,36)37)8-11-17(16)39-18)21(29)13-6-9-15(10-7-13)38-26-20(27(34)35)22(30)23(31)24(32)25(26)33/h6-12,20,22-26,28,30-33H,3-5H2,1-2H3,(H,34,35)/t20-,22-,23+,24-,25?,26?/m1/s1

> <INCHI_KEY>
BPCSNHIDIMQOAQ-BLEIAHMISA-N

> <FORMULA>
C27H31NO11S

> <MOLECULAR_WEIGHT>
577.6

> <EXACT_MASS>
577.161781996

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
58.797181222218974

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,5S,6R)-2-[4-(2-butyl-5-methanesulfonamido-1-benzofuran-3-carbonyl)phenoxy]-3,4,5,6-tetrahydroxycyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
0.45262675566666677

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.218134441447994

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.422005432393158

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9762883308116

> <JCHEM_POLAR_SURFACE_AREA>
203.82999999999998

> <JCHEM_REFRACTIVITY>
139.88880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02841

> <NAME>
Phenol-dronedarone glucuronide

$$$$