5720
  -OEChem-10051722223D

 35 37  0     1  0  0  0  0  0999 V2000
    1.8980   -2.1355    0.6683 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272    2.2508    1.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1195    1.5343   -1.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673    1.7844   -1.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639   -0.4597    1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015   -0.7422   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7960   -0.2771   -0.2924 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6083    0.2947    2.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -1.6039    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766   -0.0329    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241   -1.8852   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032    1.1238    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -2.3170   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728    0.6130    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367   -0.7364   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837   -0.2523    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8515    1.1094   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005    1.5986   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285   -1.0587   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733    1.2611   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398   -0.0689   -1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688   -0.9562   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237    0.9835    2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494   -0.3769    2.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    0.8569    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -2.4502   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597   -3.2055   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -1.2141    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689    0.5287    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7315   -0.0604    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    2.6535   -0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7777   -2.0931   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    2.0385   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194   -0.3386   -2.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336    2.4245   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3 17  1  0  0  0  0
  3 35  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06737

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)

> <INCHI_KEY>
MUXFZBHBYYYLTH-UHFFFAOYSA-N

> <FORMULA>
C17H14O3S

> <MOLECULAR_WEIGHT>
298.36

> <EXACT_MASS>
298.066365485

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
31.1586937855727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{10-oxo-2-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-6-yl}propanoic acid

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.761471369666667

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.923420891951654

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6685480884413937

> <JCHEM_PKA_STRONGEST_BASIC>
-7.614068865216467

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
83.6909

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{10-oxo-2-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-6-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$