55669690
  -OEChem-05261302432D

 59 63  0     0  0  0  0  0  0999 V2000
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   11.0295   -0.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5409   -2.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6173   -0.6412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.9731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    1.3855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5994   -2.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9710   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601    1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9280    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6388   -0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138    1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9530   -2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    3.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6423   -3.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9315   -1.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    3.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    3.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3102   -3.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2887   -3.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    1.4367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7865    1.3813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0289    1.6289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4240    0.1889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5884   -0.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1125   -1.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8701   -1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    0.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3105    0.7972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    0.7962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -0.2464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    0.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -1.2033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156   -0.9456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    2.5400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    3.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0357   -3.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241   -1.3342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1176   -4.4139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7028   -4.0799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
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 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55669690

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
777

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB0AAAHgQQQAAADQjB2gQ8wZPIEAKoAjV3VHDCgDAxAiAI2D04dJgIYPLAkZGUIAhglADIyAcUgIAOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-indolin-1-ylphenyl)-1-(3-pyridylsulfonyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(2,3-dihydroindol-1-yl)phenyl]-1-(3-pyridinylsulfonyl)-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(2,3-dihydroindol-1-yl)phenyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(2,3-dihydroindol-1-yl)phenyl]-1-pyridin-3-ylsulfonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-indolin-1-ylphenyl)-1-(3-pyridylsulfonyl)isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26N4O3S/c30-25(20-11-15-28(16-12-20)33(31,32)21-7-5-14-26-18-21)27-22-8-2-4-10-24(22)29-17-13-19-6-1-3-9-23(19)29/h1-10,14,18,20H,11-13,15-17H2,(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
VWFKYXZWSIPBMK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
462.172562

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
462.56394

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C(=O)NC2=CC=CC=C2N3CCC4=CC=CC=C43)S(=O)(=O)C5=CN=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C(=O)NC2=CC=CC=C2N3CCC4=CC=CC=C43)S(=O)(=O)C5=CN=CC=C5

> <PUBCHEM_CACTVS_TPSA>
91

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.172562

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  26  8
17  27  8
18  20  8
18  23  8
19  21  8
19  22  8
20  24  8
21  25  8
22  28  8
23  30  8
24  31  8
25  29  8
26  32  8
28  29  8
30  31  8
32  33  8
8  27  8
8  33  8

$$$$