5317387
  -OEChem-04282423242D

 81 83  0     1  0  0  0  0  0999 V2000
    2.8660    0.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226    0.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    0.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118   -2.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    0.5779    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    2.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.9641    1.9440    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.5981    2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -2.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    3.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
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 31 37  1  0  0  0  0
 31 73  1  0  0  0  0
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 34 76  1  0  0  0  0
 35 36  2  0  0  0  0
 35 77  1  0  0  0  0
 36 78  1  0  0  0  0
 37 39  2  0  0  0  0
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 39 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5317387

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
828

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADTzhmAYyBoPABACIAiFWUAACCAAgIgAIiIGOCIgOZjaEsTuXOCCm9hGYqAeYyICOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(dimethylamino)-N-[(10Z)-7-isobutyl-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(dimethylamino)-N-[(10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(dimethylamino)-<I>N</I>-[(10<I>Z</I>)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide

> <PUBCHEM_IUPAC_NAME>
2-(dimethylamino)-N-[(10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(dimethylamino)-N-[(10Z)-7-(2-methylpropyl)-5,8-bis(oxidanylidene)-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(dimethylamino)-N-[(10Z)-7-isobutyl-3-isopropyl-5,8-diketo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H42N4O4/c1-20(2)18-25-29(36)32-17-16-22-12-14-24(15-13-22)39-28(21(3)4)27(31(38)33-25)34-30(37)26(35(5)6)19-23-10-8-7-9-11-23/h7-17,20-21,25-28H,18-19H2,1-6H3,(H,32,36)(H,33,38)(H,34,37)/b17-16-

> <PUBCHEM_IUPAC_INCHIKEY>
TVUQUDJOLFMOKT-MSUUIHNZSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
534.32060583

> <PUBCHEM_MOLECULAR_FORMULA>
C31H42N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
534.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1C(=O)NC=CC2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC3=CC=CC=C3)N(C)C)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1C(=O)N/C=C\C2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC3=CC=CC=C3)N(C)C)C(C)C

> <PUBCHEM_CACTVS_TPSA>
99.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
534.32060583

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
12  14  3
15  20  3
24  28  8
24  29  8
25  31  8
25  32  8
28  33  8
29  34  8
30  33  8
30  34  8
31  37  8
32  38  8
37  39  8
38  39  8
10  5  3
9  11  3

$$$$
