024
  Mrv0541 02241213012D          

 27 29  0  0  0  0            999 V2000
    0.3053   -1.5870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621   -1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353   -3.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -3.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558   -2.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621   -0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    0.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    0.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -1.3320    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -3.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240   -3.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -4.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -5.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2294   -4.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    1.3729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055    2.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055    3.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    3.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    3.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    2.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06829

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)COC1=C(SC(=C1Br)C1=CC=CC(NC2CCCCC2)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20BrNO5S/c20-15-16(26-10-14(22)23)18(19(24)25)27-17(15)11-5-4-8-13(9-11)21-12-6-2-1-3-7-12/h4-5,8-9,12,21H,1-3,6-7,10H2,(H,22,23)(H,24,25)

> <INCHI_KEY>
RXDVFLTWXCTCEX-UHFFFAOYSA-N

> <FORMULA>
C19H20BrNO5S

> <MOLECULAR_WEIGHT>
454.335

> <EXACT_MASS>
453.024556092

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9926470479806655

> <JCHEM_AVERAGE_POLARIZABILITY>
42.622077409997196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-bromo-3-(carboxymethoxy)-5-[3-(cyclohexylamino)phenyl]thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
2.926500090079744

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.239093516224125

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0656631027525716

> <JCHEM_PKA_STRONGEST_BASIC>
4.880609033792955

> <JCHEM_POLAR_SURFACE_AREA>
95.86000000000001

> <JCHEM_REFRACTIVITY>
106.50299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06829

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL]THIOPHENE-2-CARBOXYLIC ACID

$$$$