69215828
  -OEChem-05072403422D

 49 52  0     1  0  0  0  0  0999 V2000
    2.0000    2.6300    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.0029    0.8621    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0029   -2.6020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    0.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242   -2.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029   -0.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343   -0.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5179   -0.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -0.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5179   -1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4152   -0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4152   -1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0029   -0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343   -1.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5029   -1.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5029   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5029   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5029   -1.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0029   -0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7689    0.5017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805    0.2440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -0.3177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -1.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7689   -2.2416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.5224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243   -2.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712   -2.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    0.3061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    0.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -0.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1929   -2.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1929    0.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6229   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
 11  8  1  1  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  1  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
 21 25  2  0  0  0  0
 21 44  1  0  0  0  0
 22 28  1  0  0  0  0
 22 45  1  0  0  0  0
 23 27  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69215828

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
648

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAGEAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAAABQAAAHgJAAAABrKrBmCQzwIMAAACIAiVSUACCAAAhBwQIiAGIZqiIYDLB07GUIAhohyLIyjccicCOAgAAAAKAAAAEAAAABQAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S,7aR)-7a-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-6-(dimethylamino)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(6S,7aR)-7a-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-6-(dimethylamino)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>S</I>,7<I>a</I><I>R</I>)-7<I>a</I>-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-6-(dimethylamino)-6,7-dihydro-5<I>H</I>-pyrrolo[1,2-c]imidazole-1,3-dione

> <PUBCHEM_IUPAC_NAME>
(6S,7aR)-7a-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-6-(dimethylamino)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S,7aR)-2-[3,5-bis(chloranyl)phenyl]-7a-[(4-bromophenyl)methyl]-6-(dimethylamino)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S,7aR)-7a-(4-bromobenzyl)-2-(3,5-dichlorophenyl)-6-(dimethylamino)-6,7-dihydro-5H-pyrrol[1,2-c]imidazole-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20BrCl2N3O2/c1-25(2)18-11-21(10-13-3-5-14(22)6-4-13)19(28)27(20(29)26(21)12-18)17-8-15(23)7-16(24)9-17/h3-9,18H,10-12H2,1-2H3/t18-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KLUKUBQNCKTQPX-GHTZIAJQSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
495.01159

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20BrCl2N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
497.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1CC2(C(=O)N(C(=O)N2C1)C3=CC(=CC(=C3)Cl)Cl)CC4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)[C@H]1C[C@@]2(C(=O)N(C(=O)N2C1)C3=CC(=CC(=C3)Cl)Cl)CC4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
43.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
495.01159

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  20  8
16  21  8
17  22  8
17  23  8
20  24  8
21  25  8
22  28  8
23  27  8
24  26  8
25  26  8
27  29  8
28  29  8
11  8  5
9  13  5

$$$$