24792607
  -OEChem-05052410142D

 54 58  0     1  0  0  0  0  0999 V2000
    6.9342   -4.5819    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -0.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917   -1.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610    2.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8317    0.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    0.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    1.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5722   -1.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2684   -0.1930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4594    0.3948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7684    1.3458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7684    1.3458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4653    0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5781   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627    1.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4594   -0.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8802   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562    2.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1599   -1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9495    3.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3507    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5373    3.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9385    2.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7532   -2.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1545   -1.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5318    3.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3410   -3.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7422   -2.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1196    4.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3355   -3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -0.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870    1.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -0.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578   -1.1452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238   -1.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883    1.6304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    1.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.1332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029    1.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    2.7591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    3.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    2.5013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    4.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5551    2.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366   -2.9241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4066   -1.2749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3588   -2.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6212    4.2175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    5.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6180    4.9463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6999   -4.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  6  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  6  0  0  0
 12 18  1  1  0  0  0
 12 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 28  2  0  0  0  0
 24 46  1  0  0  0  0
 25 28  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  1  0  0  0  0
 26 48  1  0  0  0  0
 27 30  2  0  0  0  0
 27 49  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 32  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24792607

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
856

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAWLFgAAwYAAAAAAWLAABQAAAHgIAAAAADarBmCQzwIMAAACIAiVSUACCAAAhBwAIiAGIZoiIYDrB07GUIAhohyLIyCcdi8CewAAAAAIAAACAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R,7S,8R)-4-(3-chlorophenyl)-10-ethyl-2-methyl-7-(p-tolyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2R,7S,8R)-4-(3-chlorophenyl)-10-ethyl-2-methyl-7-(4-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>R</I>,7<I>S</I>,8<I>R</I>)-4-(3-chlorophenyl)-10-ethyl-2-methyl-7-(4-methylphenyl)-4,6,10-triazatricyclo[6.3.0.0<SUP>2,6</SUP>]undecane-3,5,9,11-tetrone

> <PUBCHEM_IUPAC_NAME>
(1S,2R,7S,8R)-4-(3-chlorophenyl)-10-ethyl-2-methyl-7-(4-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R,7S,8R)-4-(3-chlorophenyl)-10-ethyl-2-methyl-7-(4-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R,7S,8R)-4-(3-chlorophenyl)-10-ethyl-2-methyl-7-(p-tolyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-diquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22ClN3O4/c1-4-26-20(29)17-18(21(26)30)24(3)22(31)27(16-7-5-6-15(25)12-16)23(32)28(24)19(17)14-10-8-13(2)9-11-14/h5-12,17-19H,4H2,1-3H3/t17-,18-,19-,24-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IZFUBNSRZGBROH-ZVVFGRKBSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
451.1298839

> <PUBCHEM_MOLECULAR_FORMULA>
C24H22ClN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
451.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=O)C2C(C1=O)C3(C(=O)N(C(=O)N3C2C4=CC=C(C=C4)C)C5=CC(=CC=C5)Cl)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@]3(C(=O)N(C(=O)N3[C@@H]2C4=CC=C(C=C4)C)C5=CC(=CC=C5)Cl)C

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.1298839

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
10  33  6
11  34  6
12  18  5
18  21  8
18  22  8
20  26  8
20  27  8
21  24  8
22  25  8
24  28  8
25  28  8
26  29  8
27  30  8
29  32  8
30  32  8
9  16  6

$$$$