Mrv1909 02032322102D          

 33 37  0  0  0  0            999 V2000
   -1.8685    2.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693   -3.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123   -1.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -2.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516    0.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    2.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   -0.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685    1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9539   -2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277   -1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608    0.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    2.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540    1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821    2.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821    1.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   -3.4300    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9153    0.0110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    1.9779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -1.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3370    3.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3370    0.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -2.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472   -0.0658    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102   -1.2601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -0.4014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  2  0  0  0  0
  8  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  9  2  0  0  0  0
 12  2  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17  8  2  0  0  0  0
 17 11  1  0  0  0  0
 18 10  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 23 12  1  0  0  0  0
 24 22  2  0  0  0  0
 25 19  2  0  0  0  0
 25 20  1  0  0  0  0
 26 13  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  2  0  0  0  0
 29 21  2  0  0  0  0
 30 14  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 31 22  1  0  0  0  0
 32 10  1  0  0  0  0
 33 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17493

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N=C1S\C(=C(\[H])C2=CC=C(O2)C2=CC3=C(C=C2)C(O)=NC3=O)C(=O)N1C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H12BrN3O4S/c23-12-2-4-13(5-3-12)26-21(29)18(31-22(26)24)10-14-6-8-17(30-14)11-1-7-15-16(9-11)20(28)25-19(15)27/h1-10,24H,(H,25,27,28)/b18-10-,24-22+

> <INCHI_KEY>
ULBOWKXOFOTCMU-CPEDPXAASA-N

> <FORMULA>
C22H12BrN3O4S

> <MOLECULAR_WEIGHT>
494.32

> <EXACT_MASS>
492.97319

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.895880329570728

> <JCHEM_AVERAGE_POLARIZABILITY>
46.34385218545408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(5-{[(5Z)-3-(4-bromophenyl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-3-hydroxy-1H-isoindol-1-one

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
4.228158784333333

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.065279181341708

> <JCHEM_PKA_STRONGEST_BASIC>
1.5952825761071399

> <JCHEM_POLAR_SURFACE_AREA>
106.96

> <JCHEM_REFRACTIVITY>
131.9732

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17493

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bioymifi

> <SYNONYMS>
5-(5-((3-(4-bromophenyl)-2-imino-4-oxothiazolidin-5-ylidene)methyl)furan-2-yl)isoindoline-1,3-dione; 5-[5-[(Z)-[3-(4-bromophenyl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]isoindole-1,3-dione

$$$$