68813767
  -OEChem-04252406332D

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    7.1962    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5856    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
68813767

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
746

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAAB0AAAHgQQQAAADQDB2gQ+gZLIEAKoAjF3VHDCgDAxAiAI2Lk4ZJgIIPLA0ZGEIAhglgDIyAcYiACOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[benzenesulfonyl(3-pyridylmethyl)amino]methyl]-N-(p-tolylmethyl)cyclohexanecarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[benzenesulfonyl(3-pyridinylmethyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1-cyclohexanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[benzenesulfonyl(pyridin-3-ylmethyl)amino]methyl]-<I>N</I>-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-[[benzenesulfonyl(pyridin-3-ylmethyl)amino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(4-methylphenyl)methyl]-4-[[phenylsulfonyl(pyridin-3-ylmethyl)amino]methyl]cyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[besyl(3-pyridylmethyl)amino]methyl]-N-(4-methylbenzyl)cyclohexanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H33N3O3S/c1-22-9-11-23(12-10-22)19-30-28(32)26-15-13-24(14-16-26)20-31(21-25-6-5-17-29-18-25)35(33,34)27-7-3-2-4-8-27/h2-12,17-18,24,26H,13-16,19-21H2,1H3,(H,30,32)

> <PUBCHEM_IUPAC_INCHIKEY>
PDXLOEZPHISSEC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
491.22426310

> <PUBCHEM_MOLECULAR_FORMULA>
C28H33N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
491.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CNC(=O)C2CCC(CC2)CN(CC3=CN=CC=C3)S(=O)(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CNC(=O)C2CCC(CC2)CN(CC3=CN=CC=C3)S(=O)(=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
87.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
491.22426310

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
17  20  8
17  21  8
18  23  8
18  24  8
20  25  8
21  26  8
22  28  8
22  29  8
23  27  8
25  30  8
26  30  8
27  31  8
28  32  8
29  33  8
32  34  8
33  34  8
7  24  8
7  31  8

$$$$