55433164
  -OEChem-04192400552D

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    6.3961   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
55433164

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
714

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBkAAAAAAAAAAAAAAAAAAAAAAA8aIEAAAAAAACRQAAAHwYQQAAADCrF2CywAYLAAAqIAiFSEHDCABAkDRAIiJkIBsgIIDKhlxGEIQhglgCoiYcYiICOBAAAgAAEAIAIAAEAAAgBAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-N-(6-fluorothiochroman-4-yl)-3-(1-piperidylsulfonyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-N-(6-fluoro-3,4-dihydro-2H-1-benzothiopyran-4-yl)-3-(1-piperidinylsulfonyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-chloro-<I>N</I>-(6-fluoro-3,4-dihydro-2<I>H</I>-thiochromen-4-yl)-3-piperidin-1-ylsulfonylbenzamide

> <PUBCHEM_IUPAC_NAME>
4-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-piperidin-1-ylsulfonylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-N-(6-fluoranyl-3,4-dihydro-2H-thiochromen-4-yl)-3-piperidin-1-ylsulfonyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-N-(6-fluorothiochroman-4-yl)-3-piperidinosulfonyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22ClFN2O3S2/c22-17-6-4-14(12-20(17)30(27,28)25-9-2-1-3-10-25)21(26)24-18-8-11-29-19-7-5-15(23)13-16(18)19/h4-7,12-13,18H,1-3,8-11H2,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
JERHWZZZIJGHOF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
468.0744408

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22ClFN2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
469.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)NC3CCSC4=C3C=C(C=C4)F)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)NC3CCSC4=C3C=C(C=C4)F)Cl

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.0744408

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
16  20  8
16  23  8
18  21  8
18  25  8
20  22  8
21  28  8
22  26  8
23  27  8
25  29  8
26  27  8
28  30  8
29  30  8
15  9  3

$$$$