4196742
  -OEChem-05251314072D

 65 68  0     1  0  0  0  0  0999 V2000
    4.8532    1.5511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442    2.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    0.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    0.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042    1.8601    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.4223    1.8601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -2.7276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132    1.2724    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1132    2.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1132    2.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3733    1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4793   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    2.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472   -1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1590    1.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675    1.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086    3.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472   -3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8107    2.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    3.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6028    3.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472   -4.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4793   -4.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459    4.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3706    0.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2103   -1.5376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0162   -1.5376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    2.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -0.1509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1964    1.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3189    3.3900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352   -2.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1366   -3.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898   -3.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6913   -2.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    2.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -0.6515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.4325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5228    4.4740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7472   -4.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672   -4.2276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7608    3.7669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8066    4.6425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    4.6884    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
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  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
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 33 58  1  0  0  0  0
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 34 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4196742

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
757

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAABUAAAHgQAQAAADAjB2AQzwYMAAAKIAiVSUHDCABAlAgAIiBkIZMiIYDLAlZGUIQhohwLIyYcYiACOSAAAAAAAAACQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-(benzenesulfonyl)-2-[4-(diethylamino)phenyl]imidazolidin-1-yl]-(p-tolyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[3-(benzenesulfonyl)-2-[4-(diethylamino)phenyl]-1-imidazolidinyl]-(4-methylphenyl)methanone

> <PUBCHEM_IUPAC_NAME>
[3-(benzenesulfonyl)-2-[4-(diethylamino)phenyl]imidazolidin-1-yl]-(4-methylphenyl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[4-(diethylamino)phenyl]-3-(phenylsulfonyl)imidazolidin-1-yl]-(4-methylphenyl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-besyl-2-[4-(diethylamino)phenyl]imidazolidin-1-yl]-(p-tolyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H31N3O3S/c1-4-28(5-2)24-17-15-22(16-18-24)26-29(27(31)23-13-11-21(3)12-14-23)19-20-30(26)34(32,33)25-9-7-6-8-10-25/h6-18,26H,4-5,19-20H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
UUJLRDUQLJQROK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
477.208613

> <PUBCHEM_MOLECULAR_FORMULA>
C27H31N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
477.61834

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C1=CC=C(C=C1)C2N(CCN2S(=O)(=O)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C1=CC=C(C=C1)C2N(CCN2S(=O)(=O)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)C

> <PUBCHEM_CACTVS_TPSA>
69.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.208613

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  15  8
13  20  8
13  21  8
14  18  8
15  19  8
16  22  8
16  23  8
17  18  8
17  19  8
20  26  8
21  27  8
22  29  8
23  30  8
26  28  8
27  28  8
29  31  8
30  31  8
8  35  3

$$$$