4106075
  -OEChem-05251302062D

 44 46  0     1  0  0  0  0  0999 V2000
    4.5981   -0.6315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1315    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934    2.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    3.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.9563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.9563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    1.3164    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0981    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2603    0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7955    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2113   -0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9545    0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    0.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8467    0.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5116    1.5080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    2.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    2.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1999    3.0631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995   -0.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6666    2.2830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.5489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.2392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3541    2.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402   -0.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2073    1.7824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5441    0.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    4.1315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.9415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 36  1  0  0  0  0
  4 13  1  0  0  0  0
  4 41  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4106075

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
398

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQACAAADBzl3g69kJcMEgigAzRnZAQC0C1xErAJ2AA4eIiKfiLgmRGUcAAuwAPYmCeQwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[(2-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-1-phenyl-ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[(2-fluorophenyl)methylthio]-5-(hydroxymethyl)-1-imidazolyl]-1-phenylethanol

> <PUBCHEM_IUPAC_NAME>
2-[2-[(2-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-1-phenylethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[(2-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-1-phenyl-ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[(2-fluorobenzyl)thio]-5-methylol-imidazol-1-yl]-1-phenyl-ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19FN2O2S/c20-17-9-5-4-8-15(17)13-25-19-21-10-16(12-23)22(19)11-18(24)14-6-2-1-3-7-14/h1-10,18,23-24H,11-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
DVIGXZPWEWWBFJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
358.115127

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19FN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
358.429763

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(CN2C(=CN=C2SCC3=CC=CC=C3F)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(CN2C(=CN=C2SCC3=CC=CC=C3F)CO)O

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.115127

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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
14  18  8
15  19  8
17  21  8
17  22  8
18  20  8
19  20  8
21  23  8
22  24  8
23  25  8
24  25  8
8  3  3
5  11  8
5  9  8
6  11  8
6  12  8
9  12  8

$$$$