9864510
  -OEChem-05012417352D

 46 48  0     1  0  0  0  0  0999 V2000
    8.0622    1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    0.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    2.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    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
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    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    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.8700    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  4  1  0  0  0  0
  1  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  2  0  0  0  0
  6 27  3  0  0  0  0
  7 11  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 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 32  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9864510

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
613

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHAQAQAAADAjFWgS+wJIIEAKwBjRnRHDigCAxAiAI2CA4ZJgIoOLA0ZGEIAhggADIyA8QgMAOwAAAQAAAAACAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(4-cyanophenyl)phenyl]-N-(3-pyridylmethyl)ethanesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(4-cyanophenyl)phenyl]-N-(3-pyridinylmethyl)ethanesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(4-cyanophenyl)phenyl]-<I>N</I>-(pyridin-3-ylmethyl)ethanesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(4-cyanophenyl)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(4-cyanophenyl)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(4-cyanophenyl)phenyl]-N-(3-pyridylmethyl)ethanesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N3O2S/c1-2-27(25,26)24(16-18-5-4-12-23-15-18)21-7-3-6-20(13-21)19-10-8-17(14-22)9-11-19/h3-13,15H,2,16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HDVYXILCBYGKGU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
377.11979803

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
377.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCS(=O)(=O)N(CC1=CN=CC=C1)C2=CC=CC(=C2)C3=CC=C(C=C3)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCS(=O)(=O)N(CC1=CN=CC=C1)C2=CC=CC(=C2)C3=CC=C(C=C3)C#N

> <PUBCHEM_CACTVS_TPSA>
82.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.11979803

> <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>
10  12  8
11  18  8
11  19  8
12  15  8
13  16  8
15  16  8
17  20  8
17  21  8
18  22  8
20  23  8
21  24  8
22  25  8
23  26  8
24  26  8
5  19  8
5  25  8
8  10  8
8  13  8

$$$$