4517816
  -OEChem-05231318242D

 37 39  0     0  0  0  0  0  0999 V2000
    2.8660   -1.7694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    4.8184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    4.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    5.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    5.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    4.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    6.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    6.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4517816

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
379

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6IQBgAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHwQQAAAADAiF2AiwwYLAAAiMAiVSUACDAIAlChBIiBkAZMgIIDLglZGEIQhglADoyYcYgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[[(4-fluorophenyl)thio]methyl]phenyl]-2-thiophenecarboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[[(4-fluorophenyl)thio]methyl]phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14FNOS2/c19-14-5-9-16(10-6-14)23-12-13-3-7-15(8-4-13)20-18(21)17-2-1-11-22-17/h1-11H,12H2,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
CCSOIZUDKZVWKG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
343.050084

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14FNOS2

> <PUBCHEM_MOLECULAR_WEIGHT>
343.438263

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CSC(=C1)C(=O)NC2=CC=C(C=C2)CSC3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CSC(=C1)C(=O)NC2=CC=C(C=C2)CSC3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
82.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.050084

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
13  16  8
13  17  8
15  18  8
16  19  8
17  20  8
18  22  8
19  21  8
2  15  8
2  23  8
20  21  8
22  23  8
6  10  8
6  9  8
8  11  8
8  12  8
9  11  8

$$$$