13373555
  -OEChem-05032420382D

 48 50  0     0  0  0  0  0  0999 V2000
    2.0000    4.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.7500    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
    7.1962    2.2500    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
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -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
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7500    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
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    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
    9.1403    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    0.8326    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
    7.5252   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
13373555

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
658

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHAYEQAAADArBWCQxwYMQQAKhAiZiY3DCABAgBwApiBg4ZooIICKBm5GEIABggACIyAcQgIAOCAIAAAAAAAAQBAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(NE)-4-chloro-N-[1-[2-(4-nitrophenyl)ethyl]-2-piperidylidene]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
(NE)-4-chloro-N-[1-[2-(4-nitrophenyl)ethyl]-2-piperidinylidene]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>N</I><I>E</I>)-4-chloro-<I>N</I>-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
(NE)-4-chloro-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(NE)-4-chloranyl-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(NE)-4-chloro-N-[1-[2-(4-nitrophenyl)ethyl]-2-piperidylidene]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20ClN3O4S/c20-16-6-10-18(11-7-16)28(26,27)21-19-3-1-2-13-22(19)14-12-15-4-8-17(9-5-15)23(24)25/h4-11H,1-3,12-14H2/b21-19+

> <PUBCHEM_IUPAC_INCHIKEY>
BKRSVROQVRTSND-XUTLUUPISA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
421.0863050

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20ClN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
421.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C(=NS(=O)(=O)C2=CC=C(C=C2)Cl)C1)CCC3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(/C(=N/S(=O)(=O)C2=CC=C(C=C2)Cl)/C1)CCC3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.0863050

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
17  18  8
17  19  8
18  21  8
19  22  8
20  24  8
20  25  8
21  23  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$