18193158
  -OEChem-04162412492D

 34 36  0     1  0  0  0  0  0999 V2000
    7.2641    1.2673    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2327    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -0.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -3.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -2.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18193158

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
351

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6IABEAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAHgYQAAAADCrF2CSwAYLAAAiIAiFSEACCAAAkDRAIiJkIBsgIIDKhlxGEIQhglgCojYcYiICOAAAAAAAFAAAAAAAAAAoAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-thiochroman-4-yl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-(3,4-dihydro-2H-1-benzothiopyran-4-yl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-(3,4-dihydro-2<I>H</I>-thiochromen-4-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-(3,4-dihydro-2H-thiochromen-4-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-(3,4-dihydro-2H-thiochromen-4-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-thiochroman-4-yl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14ClNOS/c17-13-7-3-1-5-11(13)16(19)18-14-9-10-20-15-8-4-2-6-12(14)15/h1-8,14H,9-10H2,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
UDBCRVGFTYBTQA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
303.0484629

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14ClNOS

> <PUBCHEM_MOLECULAR_WEIGHT>
303.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CSC2=CC=CC=C2C1NC(=O)C3=CC=CC=C3Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CSC2=CC=CC=C2C1NC(=O)C3=CC=CC=C3Cl

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.0484629

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  13  8
11  14  8
13  14  8
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
5  4  3
7  10  8
7  9  8
9  11  8

$$$$