65863
  -OEChem-09272320482D

 42 45  0     1  0  0  0  0  0999 V2000
    7.6138   -0.6890    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    1.6244    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.9172    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    2.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742    3.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.7996    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6103    1.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    3.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8725    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9237    4.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464    0.6243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633    1.8359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.2698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    2.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7145    3.3055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3735    2.4365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3170    0.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7384    2.7518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332    4.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 19  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 15 33  1  0  0  0  0
 16 23  1  0  0  0  0
 17 34  1  0  0  0  0
 18 25  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 26  2  0  0  0  0
 20 37  1  0  0  0  0
 21 24  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65863

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IABGAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB/AAAHgYAAAAADBbl2ia9kdcMFAikAjBnZAADgK0xH7AJyBAYOoiKbiKhuxmXMAAswAO4qCeQwOAOhAAAIACFAIAIAABAAQoBAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-[(7-chlorobenzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole

> <PUBCHEM_IUPAC_NAME>
1-[2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-[(7-chloranyl-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-[(7-chlorobenzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
JLGKQTAYUIMGRK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6.3

> <PUBCHEM_EXACT_MASS>
435.997067

> <PUBCHEM_MOLECULAR_FORMULA>
C20H15Cl3N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
437.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
55.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.997067

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  14  8
10  15  8
12  13  8
12  17  8
13  16  8
13  20  8
14  21  8
15  22  8
16  23  8
18  25  8
20  26  8
21  24  8
22  24  8
23  27  8
26  27  8
4  16  8
4  17  8
6  18  8
6  19  8
7  19  8
7  25  8
8  28  3

$$$$