Mrv1718010261720072D          

 78 82  0  0  1  0            999 V2000
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   -3.6245   -7.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  1  0  0  0  0
  8 76  1  0  0  0  0
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 76 78  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01244

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]OC(=O)C([H])([H])C1(C([H])([H])S(=O)[C@@]([H])(C2=C([H])C([H])=C([H])C(\C([H])=C(/[H])C3=NC4=C(C([H])=C([H])C(Cl)=C4[H])C([H])=C3[H])=C2[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H36ClNO4S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(42(41)23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-,42?/m1/s1

> <INCHI_KEY>
QFTNWCBEAVHLQA-XNHCCDLUSA-N

> <FORMULA>
C35H36ClNO4S

> <MOLECULAR_WEIGHT>
602.183

> <EXACT_MASS>
601.205357042

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
66.05737867479088

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-{[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propanesulfinyl]methyl}cyclopropyl)acetic acid

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
6.498983236667609

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.570260659284589

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.088143893039371

> <JCHEM_PKA_STRONGEST_BASIC>
3.093426372260398

> <JCHEM_POLAR_SURFACE_AREA>
87.49

> <JCHEM_REFRACTIVITY>
171.1066

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1-{[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propanesulfinyl]methyl}cyclopropyl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01244

> <NAME>
Montelukast metabolite M2a

$$$$