60464572
  -OEChem-05032423462D

 58 60  0     1  0  0  0  0  0999 V2000
    8.0622    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.2500    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
    7.1962    0.7500    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
    7.1962   -0.2500    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
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    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
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    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
    4.5981   -4.7500    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
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    5.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    5.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.2500    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
    3.1120   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.7869    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 20  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 20  1  0  0  0  0
  6 45  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 46  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 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  1  0  0  0  0
 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  2  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60464572

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQQQAAADCjB2AQywYLAAAKIAiVSUHDCABAhAgAIiJmIZIgIYCLAkbGUIAxglADIyAcQgIAOgAAAQCASAAAAAACAQCQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,3-dimethylanilino)-N-[3-(1-piperidylsulfonyl)phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2,3-dimethylanilino)-N-[3-(1-piperidinylsulfonyl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2,3-dimethylanilino)-<I>N</I>-(3-piperidin-1-ylsulfonylphenyl)propanamide

> <PUBCHEM_IUPAC_NAME>
2-(2,3-dimethylanilino)-N-(3-piperidin-1-ylsulfonylphenyl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2,3-dimethylphenyl)amino]-N-(3-piperidin-1-ylsulfonylphenyl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,3-dimethylanilino)-N-(3-piperidinosulfonylphenyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29N3O3S/c1-16-9-7-12-21(17(16)2)23-18(3)22(26)24-19-10-8-11-20(15-19)29(27,28)25-13-5-4-6-14-25/h7-12,15,18,23H,4-6,13-14H2,1-3H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
UMEULRBJSZNXAS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
415.19296297

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
415.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)NC(C)C(=O)NC2=CC(=CC=C2)S(=O)(=O)N3CCCCC3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)NC(C)C(=O)NC2=CC(=CC=C2)S(=O)(=O)N3CCCCC3)C

> <PUBCHEM_CACTVS_TPSA>
86.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.19296297

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8
19  23  3
21  22  8
21  25  8
22  24  8
24  27  8
25  28  8
27  28  8

$$$$