5101824
  -OEChem-05052405082D

 54 57  0     0  0  0  0  0  0999 V2000
    4.4487   -0.6488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    0.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487   -1.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1891   -0.4535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    0.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7728    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1891    1.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4998   -1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7728    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -0.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -0.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -2.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -2.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -1.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -1.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -2.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -2.9409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    1.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -0.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3818    1.7453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    1.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0434    1.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2463    1.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769   -1.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9739   -0.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9105   -1.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6924   -1.9934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0891   -1.2114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    0.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7728   -0.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3928    0.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7728    0.9712    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 27  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  7 51  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 19  1  0  0  0  0
 13 38  1  0  0  0  0
 14 20  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 22  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5101824

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
678

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB9AAAHgQQQAAADAjB3gQywfPMEAKoAyVyVHDCgDAlAiAI2Lk4ZNgIIPLAlZGEIQhghgDIyYcYiMCOGAACAAACAAAwAAQAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3O3S/c1-16-13-19-14-17(5-10-21(19)24(16)2)15-23-22(26)18-6-8-20(9-7-18)29(27,28)25-11-3-4-12-25/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
HINARVISCHQVBB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
411.16166284

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
411.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(N1C)C=CC(=C2)CNC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(N1C)C=CC(=C2)CNC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4

> <PUBCHEM_CACTVS_TPSA>
79.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.16166284

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  19  8
14  20  8
15  16  8
15  25  8
16  22  8
16  23  8
17  22  8
18  19  8
18  20  8
21  23  8
21  26  8
25  26  8
6  15  8
6  17  8

$$$$