Mrv1652309112116232D          

 34 36  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0254912

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(N1CCC(SCC(=O)C2=CC(OC)=CC=C2)C(C1)=CC(O)=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C25H26ClNO6S/c1-32-18-7-5-6-16(12-18)21(28)15-34-22-10-11-27(14-17(22)13-23(29)30)24(25(31)33-2)19-8-3-4-9-20(19)26/h3-9,12-13,22,24H,10-11,14-15H2,1-2H3,(H,29,30)

> <INCHI_KEY>
FNCOEMFSIDGTAR-UHFFFAOYSA-N

> <FORMULA>
C25H26ClNO6S

> <MOLECULAR_WEIGHT>
503.99

> <EXACT_MASS>
503.1169364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
52.47557870765835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-{[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}piperidin-3-ylidene}acetic acid

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
2.753023308863225

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.388129293609925

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.953898796081371

> <JCHEM_PKA_STRONGEST_BASIC>
4.877254390455171

> <JCHEM_POLAR_SURFACE_AREA>
93.14

> <JCHEM_REFRACTIVITY>
132.34739999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-{[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}piperidin-3-ylidene}acetic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0254912

> <GENERIC_NAME>
(Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid

$$$$