4037244
  -OEChem-05082417112D

 53 55  0     0  0  0  0  0  0999 V2000
    3.7320    2.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    5.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    5.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    5.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    5.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    6.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    6.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 44  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  2  0  0  0  0
 23 48  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4037244

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
587

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQQQAAADADB2AQyAYLAAAKIAiFSEHDCABAkAAAIiJkIBMgIIDKAlRGEIQhghgCIiYcYiACOQAAAgAAEAACAAAEAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-3-(1-piperidylsulfonyl)-N-(p-tolylmethyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-N-[(4-methylphenyl)methyl]-3-(1-piperidinylsulfonyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-<I>N</I>-[(4-methylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide

> <PUBCHEM_IUPAC_NAME>
4-methyl-N-[(4-methylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-N-[(4-methylphenyl)methyl]-3-piperidin-1-ylsulfonyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-N-(4-methylbenzyl)-3-piperidinosulfonyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N2O3S/c1-16-6-9-18(10-7-16)15-22-21(24)19-11-8-17(2)20(14-19)27(25,26)23-12-4-3-5-13-23/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
SYGVCRXMTGAMFE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
386.16641387

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
386.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)C)S(=O)(=O)N3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)C)S(=O)(=O)N3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.16641387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  14  8
13  16  8
14  15  8
15  18  8
16  18  8
21  22  8
21  23  8
22  25  8
23  26  8
24  25  8
24  26  8

$$$$