Mrv0541 05061307012D          

 16 17  0  0  0  0            999 V2000
    3.2088   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787    4.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    3.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4841    5.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636    5.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690    5.7924    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3280    5.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    2.4242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  3  0  0  0  0
  6  5  1  0  0  0  0
  7  1  2  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  2  2  0  0  0  0
 12  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027503

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(CCl)C#CC1=CC=C(S1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9ClOS2/c13-8-9(14)3-4-10-5-6-12(16-10)11-2-1-7-15-11/h1-2,5-7,9,14H,8H2

> <INCHI_KEY>
GFYWABYZRGXGNU-UHFFFAOYSA-N

> <FORMULA>
C12H9ClOS2

> <MOLECULAR_WEIGHT>
268.782

> <EXACT_MASS>
267.978333997

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.945405059042315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chloro-4-[5-(thiophen-2-yl)thiophen-2-yl]but-3-yn-2-ol

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.7379578186666667

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.546966278723328

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8717569496864153

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
66.2194

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-chloro-4-[5-(thiophen-2-yl)thiophen-2-yl]but-3-yn-2-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene

> <CAS>
1020-03-7

$$$$