46247739
  -OEChem-05142420092D

 82 86  0     0  0  0  0  0  0999 V2000
    5.5321    2.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2641    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -6.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -6.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -6.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -6.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6301   -7.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1301    7.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981   -3.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3062   -6.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0932   -7.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
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 18 24  2  0  0  0  0
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 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 23  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
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 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 27  1  0  0  0  0
 22 61  1  0  0  0  0
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 35 73  1  0  0  0  0
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 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
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 37 78  1  0  0  0  0
 38 40  2  0  0  0  0
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 39 41  2  0  0  0  0
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 40 81  1  0  0  0  0
 41 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46247739

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
891

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMGCAAAAAACxUAAAHgAQAAAADwjBmAQzwIPAAACIAiVSUACCAAAlAgAIiIEIZMiIIDrA1ZGEIYholyLIyecYiMCPwAAAAAACAACAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[1-[(4-tert-butylphenyl)methyl]-2,4-dioxo-quinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexanecarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[1-[(4-tert-butylphenyl)methyl]-2,4-dioxo-3-quinazolinyl]methyl]-N-(2-phenylethyl)-1-cyclohexanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[1-[(4-<I>tert</I>-butylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-<I>N</I>-(2-phenylethyl)cyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-[[1-[(4-tert-butylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[1-[(4-tert-butylphenyl)methyl]-2,4-bis(oxidanylidene)quinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[1-(4-tert-butylbenzyl)-2,4-diketo-quinazolin-3-yl]methyl]-N-phenethyl-cyclohexanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H41N3O3/c1-35(2,3)29-19-15-27(16-20-29)23-37-31-12-8-7-11-30(31)33(40)38(34(37)41)24-26-13-17-28(18-14-26)32(39)36-22-21-25-9-5-4-6-10-25/h4-12,15-16,19-20,26,28H,13-14,17-18,21-24H2,1-3H3,(H,36,39)

> <PUBCHEM_IUPAC_INCHIKEY>
PFXQDQGQEIYSOB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
551.31479218

> <PUBCHEM_MOLECULAR_FORMULA>
C35H41N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
551.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4CCC(CC4)C(=O)NCCC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4CCC(CC4)C(=O)NCCC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
551.31479218

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
16  17  8
17  18  8
17  22  8
18  24  8
22  27  8
23  29  8
23  30  8
24  28  8
26  32  8
26  33  8
27  28  8
29  32  8
30  33  8
31  37  8
31  38  8
37  39  8
38  40  8
39  41  8
4  15  8
4  16  8
40  41  8
6  15  8
6  18  8

$$$$