5101991
  -OEChem-05032421262D

 57 60  0     0  0  0  0  0  0999 V2000
    4.5981   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3385   -0.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9221    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3385    1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6492   -1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9221    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5311    1.8940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599   -1.4479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8418   -1.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2385   -1.0626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9221   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5421    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9221    1.1200    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 13  1  0  0  0  0
  4 28  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  6 29  1  0  0  0  0
  7 25  1  0  0  0  0
  7 28  1  0  0  0  0
  7 54  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 41  1  0  0  0  0
 15 20  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 30  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5101991

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgQQQAAADAjB3gQywfPMEAKoAyVyVHDCgDAlAiAI2Lk4ZNgIIPLAlZGEIQhghgDIyYcYiMCOGAACAAACAAAwAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1,2-dimethylindol-5-yl)methyl]-4-(1-piperidylsulfonyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(1,2-dimethyl-5-indolyl)methyl]-4-(1-piperidinylsulfonyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(1,2-dimethylindol-5-yl)methyl]-4-piperidin-1-ylsulfonylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(1,2-dimethylindol-5-yl)methyl]-4-piperidin-1-ylsulfonylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(1,2-dimethylindol-5-yl)methyl]-4-piperidin-1-ylsulfonyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1,2-dimethylindol-5-yl)methyl]-4-piperidinosulfonyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3O3S/c1-17-14-20-15-18(6-11-22(20)25(17)2)16-24-23(27)19-7-9-21(10-8-19)30(28,29)26-12-4-3-5-13-26/h6-11,14-15H,3-5,12-13,16H2,1-2H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
RDTQUASSWSNUPV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
425.17731291

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
425.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(N1C)C=CC(=C2)CNC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(N1C)C=CC(=C2)CNC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
79.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.17731291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
13  14  8
13  15  8
14  19  8
15  20  8
16  17  8
16  26  8
17  23  8
17  24  8
18  19  8
18  20  8
21  23  8
22  24  8
22  27  8
26  27  8
6  16  8
6  21  8

$$$$