17759780
  -OEChem-10051720513D

 47 49  0     0  0  0  0  0  0999 V2000
    1.0937   -0.7075    2.4131 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3086    2.0160   -1.0556 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923   -0.4346    0.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876    0.7034   -1.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658    2.2196   -2.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826   -3.6914    0.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169   -1.9817    1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758    0.4370   -0.1464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891   -0.6628   -1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839   -1.9293   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650   -0.8828   -1.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303   -2.5175    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4054   -1.4745   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9751   -2.7470   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    1.1574    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143    0.8381    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3964    2.2034    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614    1.5648    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435    2.9302    1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    2.6108    1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    1.2339    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735    0.3550    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392    0.3237    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862    1.1794   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    1.4356   -1.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -1.7354    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1036   -2.4437    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.4091   -1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299   -1.7579    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -2.6837   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424   -1.5680   -2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5969    0.0606   -2.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732   -1.8444    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4114   -3.4669    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7621   -0.7399   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2539   -1.6979   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7727   -3.5341   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7940   -3.1063    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148    0.6631    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626    0.0334   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183    2.4629    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495    3.7444    2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171    3.1864    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621   -1.6572   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -2.3228    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7131    0.8938   -2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9704   -4.1770    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB06829

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RXDVFLTWXCTCEX-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$