Mrv1652310211600352D          

 37 40  0  0  1  0            999 V2000
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    8.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    9.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    9.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   10.5979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   11.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7496   10.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0996   10.5979    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
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  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
 19 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  6 29  1  0  0  0  0
  4 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12491

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(OCCCS(C)(=O)=O)=CC(C)=C1C1=CC=CC(COC2=CC=C3[C@H](CC(O)=O)COC3=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1

> <INCHI_KEY>
BZCALJIHZVNMGJ-HSZRJFAPSA-N

> <FORMULA>
C29H32O7S

> <MOLECULAR_WEIGHT>
524.63

> <EXACT_MASS>
524.186874544

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
58.346666438333955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S)-6-{[4'-(3-methanesulfonylpropoxy)-2',6'-dimethyl-[1,1'-biphenyl]-3-yl]methoxy}-2,3-dihydro-1-benzofuran-3-yl]acetic acid

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
4.167613779666666

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.761862255690803

> <JCHEM_PKA_STRONGEST_BASIC>
-4.38311811464391

> <JCHEM_POLAR_SURFACE_AREA>
99.13

> <JCHEM_REFRACTIVITY>
142.6728

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S)-6-{[4'-(3-methanesulfonylpropoxy)-2',6'-dimethyl-[1,1'-biphenyl]-3-yl]methoxy}-2,3-dihydro-1-benzofuran-3-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12491

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fasiglifam

> <SYNONYMS>
Fasiglifam

$$$$