60380097
  -OEChem-04242414082D

 50 51  0     1  0  0  0  0  0999 V2000
    5.4641    1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    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    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    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
    3.7320    1.7500    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
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
60380097

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
439

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgQEAAAADSjF2ASywYMQQAiJAiVSUwCCAAAkChAoiB0IZMoIIDKglZGEIQhghgCoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-isopentylsulfanyl-3-nitro-phenyl)-(2-methyl-1-piperidyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-(3-methylbutylthio)-3-nitrophenyl]-(2-methyl-1-piperidinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone

> <PUBCHEM_IUPAC_NAME>
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]-(2-methylpiperidin-1-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(isoamylthio)-3-nitro-phenyl]-(2-methylpiperidino)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26N2O3S/c1-13(2)9-11-24-17-8-7-15(12-16(17)20(22)23)18(21)19-10-5-4-6-14(19)3/h7-8,12-14H,4-6,9-11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
XEOPFCLTNBTNMJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
350.16641387

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
350.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCCN1C(=O)C2=CC(=C(C=C2)SCCC(C)C)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCCCN1C(=O)C2=CC(=C(C=C2)SCCC(C)C)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
91.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.16641387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
14  16  8
14  18  8
16  20  8
18  22  8
20  21  8
21  22  8
7  12  3

$$$$