5468
  -OEChem-10051719383D

 30 31  0     1  0  0  0  0  0999 V2000
    0.7680   -0.6815    1.0889 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2075    1.4818    0.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -2.4757    0.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990    1.9068   -0.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367   -0.1747    0.6060 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1108   -0.5063    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122   -1.0210   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679   -0.7121   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267   -1.2422    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845   -1.0175   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548   -1.2977    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    1.1743    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -0.2470    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907    1.0762   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   -0.5621    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2548    2.0841   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571    0.4459    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879    1.7690    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.0627    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709   -0.6496   -2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   -2.2320    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833   -1.2966   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451   -1.0219    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -1.2159   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664    1.3666   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -1.5847    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680    3.1143   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9954    0.2009    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3386    2.5537    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374    2.3430    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01600

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)

> <INCHI_KEY>
GUHPRPJDBZHYCJ-UHFFFAOYSA-N

> <FORMULA>
C14H12O3S

> <MOLECULAR_WEIGHT>
260.308

> <EXACT_MASS>
260.05071494

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.998918974756772

> <JCHEM_AVERAGE_POLARIZABILITY>
26.777139412206616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-benzoylthiophen-2-yl)propanoic acid

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.658654214

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0343055726097425

> <JCHEM_PKA_STRONGEST_BASIC>
-7.824370203912565

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
69.18960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$