Mrv1909 10081915562D          

 44 47  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
   11.6158    1.7788    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
   10.8085    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5521    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7449    0.6543    0.0000 C   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
   11.8721    2.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6791    2.7344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3200    3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3820    4.1322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5750    3.9606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9340    3.5191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5131    3.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6369    4.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0230    4.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7409    3.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0380    2.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2310    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9761    1.3367    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  8  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 18  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 25  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
 33 43  1  1  0  0  0
 34 38  1  0  0  0  0
 35 39  1  1  0  0  0
 36 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 40  1  6  0  0  0
 37 35  1  0  0  0  0
 33 37  1  0  0  0  0
 37 41  1  6  0  0  0
 43 42  1  0  0  0  0
 43 44  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02844

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC1=C(C(=O)C2=CC=C(OCCCOC3C(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/C30H37NO12S/c1-3-4-6-21-22(19-15-17(31-44(2,39)40)9-12-20(19)43-21)24(32)16-7-10-18(11-8-16)41-13-5-14-42-29-23(30(37)38)25(33)26(34)27(35)28(29)36/h7-12,15,23,25-29,31,33-36H,3-6,13-14H2,1-2H3,(H,37,38)/t23-,25-,26+,27-,28?,29?/m1/s1

> <INCHI_KEY>
YWKZUNVOEDOOAC-PKIXBRBTSA-N

> <FORMULA>
C30H37NO12S

> <MOLECULAR_WEIGHT>
635.68

> <EXACT_MASS>
635.203646809

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
66.03392492859733

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
0.46561098633333275

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.218137399841845

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.657866550545476

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976269492498771

> <JCHEM_POLAR_SURFACE_AREA>
213.05999999999997

> <JCHEM_REFRACTIVITY>
155.79770000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.65e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02844

> <NAME>
Deaminated N,N′-didebutyl-dronedarone glucuronide

$$$$