4137821
  -OEChem-04262414492D

 50 53  0     1  0  0  0  0  0999 V2000
    8.9030   -1.1086    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6967   -2.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1092   -0.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5278   -0.7767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138    0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.4715    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9889   -0.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8815   -1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921   -2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5493   -0.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1706   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8385   -1.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748    0.0994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643   -1.5278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575   -2.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    0.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1089    0.5820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0254   -2.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7830   -1.9743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2276    0.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344    0.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    0.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    2.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    2.8432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    1.4715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.0915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7781   -2.7268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3567    0.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3632   -3.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4451   -1.8551    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
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 25  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4137821

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
639

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgBwAAAHgQAQAAADSjB2gQ+wZMIEAKoAjV3VHDCgDAxAiAI2D04ZJgIIPLAkZGEIAhghgDIyAcUgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-methylindolin-1-yl)-[1-(3-pyridylsulfonyl)-4-piperidyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(2-methyl-2,3-dihydroindol-1-yl)-[1-(3-pyridinylsulfonyl)-4-piperidinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2-methyl-2,3-dihydroindol-1-yl)-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone

> <PUBCHEM_IUPAC_NAME>
(2-methyl-2,3-dihydroindol-1-yl)-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-methyl-2,3-dihydroindol-1-yl)-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-methylindolin-1-yl)-[1-(3-pyridylsulfonyl)-4-piperidyl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3O3S/c1-15-13-17-5-2-3-7-19(17)23(15)20(24)16-8-11-22(12-9-16)27(25,26)18-6-4-10-21-14-18/h2-7,10,14-16H,8-9,11-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UQSFXTNNEGAHJD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
385.14601278

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
385.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=CC=CC=C2N1C(=O)C3CCN(CC3)S(=O)(=O)C4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC2=CC=CC=C2N1C(=O)C3CCN(CC3)S(=O)(=O)C4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
79

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.14601278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  18  3
16  17  8
16  19  8
17  20  8
19  22  8
20  23  8
21  24  8
21  25  8
22  23  8
24  26  8
26  27  8
7  25  8
7  27  8

$$$$