Mrv1909 12031922352D          

 26 28  0  0  0  0            999 V2000
   -1.2268    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280    0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128   -0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146    1.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467    1.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343    0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253    1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    1.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131   -0.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467   -0.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156    1.6252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888    1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198    0.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198    2.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461   -0.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675    0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888   -0.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -1.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615   -2.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
 13 14  1  0  0  0  0
  6  7  2  0  0  0  0
  5 15  1  0  0  0  0
  1  2  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 15 17  2  0  0  0  0
  6  4  1  0  0  0  0
 15 18  2  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  0  0  0  0
  4  1  2  0  0  0  0
 19 20  1  0  0  0  0
  9 10  2  0  0  0  0
 20 21  2  0  0  0  0
 14 22  2  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
 11  6  1  0  0  0  0
 23 24  2  0  0  0  0
  1  5  1  0  0  0  0
 24 25  1  0  0  0  0
  8 12  2  0  0  0  0
 25 26  2  0  0  0  0
 26 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12233

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)NC1=CC2=C(C=C1OC1=CC=CC=C1)C(=O)C(NC=O)=CO2

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)

> <INCHI_KEY>
ANMATWQYLIFGOK-UHFFFAOYSA-N

> <FORMULA>
C17H14N2O6S

> <MOLECULAR_WEIGHT>
374.37

> <EXACT_MASS>
374.057257353

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
36.19371574714661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(7-methanesulfonamido-4-oxo-6-phenoxy-4H-chromen-3-yl)formamide

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
0.42904956066666683

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.721780249361606

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.838626835825596

> <JCHEM_PKA_STRONGEST_BASIC>
-3.695954542849303

> <JCHEM_POLAR_SURFACE_AREA>
110.79999999999998

> <JCHEM_REFRACTIVITY>
92.79030000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12233

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Iguratimod

> <SYNONYMS>
Iguratimod

$$$$