Mrv1652310201623282D          

 31 32  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12146

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(OC)=C(\C=C\S(=O)(=O)CC2=CC=C(OC)C(NCC(O)=O)=C2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+

> <INCHI_KEY>
OWBFCJROIKNMGD-BQYQJAHWSA-N

> <FORMULA>
C21H25NO8S

> <MOLECULAR_WEIGHT>
451.49

> <EXACT_MASS>
451.130087943

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.3191733504859

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-methoxy-5-{[(E)-2-(2,4,6-trimethoxyphenyl)ethenesulfonyl]methyl}phenyl)amino]acetic acid

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
-0.2454184767616391

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.612832661422216

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.265219256907287

> <JCHEM_PKA_STRONGEST_BASIC>
5.2351099132934396

> <JCHEM_POLAR_SURFACE_AREA>
120.39

> <JCHEM_REFRACTIVITY>
116.49889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2-methoxy-5-{[(E)-2-(2,4,6-trimethoxyphenyl)ethenesulfonyl]methyl}phenyl)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12146

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Rigosertib

> <SYNONYMS>
Rigosertib

> <SALTS>
Rigosertib Sodium

$$$$