10069970
  -OEChem-05072410462D

 51 54  0     1  0  0  0  0  0999 V2000
    2.9230   -2.5857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.5857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.7320    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    0.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -1.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    2.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -1.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -3.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -3.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    1.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    3.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.7859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244   -0.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951   -2.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -2.4009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690   -1.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6951   -1.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -2.4009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -2.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.0271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.0271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -4.0383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965   -4.0383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6592    3.3121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.1221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    0.8475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    4.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    1.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    3.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
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  6  3  1  6  0  0  0
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  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
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  6  9  1  0  0  0  0
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 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10069970

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
523

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MQBAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAADB1AAAHwQAAAAADETl2g6+h9IIFAikAjBnRAQC+KBxKjhIyAw+KIgOJiKksRuHOCCkwBG4qAfQ0PIOwAADAAAQAACAAAYAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1S)-1-[3-fluoro-5-(2-naphthylmethoxy)phenyl]-1-methoxy-propyl]thiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(1S)-1-[3-fluoro-5-(2-naphthalenylmethoxy)phenyl]-1-methoxypropyl]thiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>S</I>)-1-[3-fluoro-5-(naphthalen-2-ylmethoxy)phenyl]-1-methoxypropyl]-1,3-thiazole

> <PUBCHEM_IUPAC_NAME>
2-[(1S)-1-[3-fluoro-5-(naphthalen-2-ylmethoxy)phenyl]-1-methoxypropyl]-1,3-thiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1S)-1-[3-fluoranyl-5-(naphthalen-2-ylmethoxy)phenyl]-1-methoxy-propyl]-1,3-thiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1S)-1-[3-fluoro-5-(2-naphthylmethoxy)phenyl]-1-methoxy-propyl]thiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22FNO2S/c1-3-24(27-2,23-26-10-11-29-23)20-13-21(25)15-22(14-20)28-16-17-8-9-18-6-4-5-7-19(18)12-17/h4-15H,3,16H2,1-2H3/t24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XVKSBHTYCOTLRR-DEOSSOPVSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
407.13552828

> <PUBCHEM_MOLECULAR_FORMULA>
C24H22FNO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
407.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C1=CC(=CC(=C1)F)OCC2=CC3=CC=CC=C3C=C2)(C4=NC=CS4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@](C1=CC(=CC(=C1)F)OCC2=CC3=CC=CC=C3C=C2)(C4=NC=CS4)OC

> <PUBCHEM_CACTVS_TPSA>
59.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.13552828

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  19  8
1  9  8
10  13  8
12  14  8
13  15  8
14  15  8
18  22  8
18  24  8
19  20  8
21  22  8
21  23  8
21  26  8
23  25  8
23  27  8
24  25  8
26  28  8
27  29  8
28  29  8
6  3  6
5  20  8
5  9  8
8  10  8
8  12  8

$$$$