46903037
  -OEChem-05072416412D

 53 56  0     1  0  0  0  0  0999 V2000
    8.4268   -3.6577    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6577    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.3391    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    2.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9268    1.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726    0.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268    0.3423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6178    0.9301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2359    0.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    1.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5146    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2929   -1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608   -1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5092    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2929   -2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608   -2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -2.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0969    3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0915    3.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9104    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4982    2.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784    1.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    2.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    2.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    3.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    2.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    0.0608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1794    1.3685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5459    0.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8023    1.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1782    0.2394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578    0.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6855    3.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9574    2.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8298   -0.8477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0239   -0.8477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8298   -2.4677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0239   -2.4677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    0.3747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8448    3.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5515    1.1705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559    3.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1626    1.0012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1148    2.3118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    0.7348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270    2.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456    1.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231    3.9040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 31  1  0  0  0  0
  3 10  2  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  6  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  2  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 22 46  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  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
 26 49  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46903037

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
609

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAGAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAABUAAAHgBQAAABrQjBmAQwwIPAAACIAiVSUACCAAAhAgQIiAEIZKgIIDLAkZGEIAhglgDIyhcdicCOggAgAAAAAAAEAEAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(3R,4S)-1-benzyl-4-(4-bromophenyl)-2-oxo-pyrrolidin-3-yl]-N-(4-bromophenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-bromophenyl)-2-[(3R,4S)-4-(4-bromophenyl)-2-oxo-1-(phenylmethyl)-3-pyrrolidinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(3<I>R</I>,4<I>S</I>)-1-benzyl-4-(4-bromophenyl)-2-oxopyrrolidin-3-yl]-<I>N</I>-(4-bromophenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-[(3R,4S)-1-benzyl-4-(4-bromophenyl)-2-oxopyrrolidin-3-yl]-N-(4-bromophenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-bromophenyl)-2-[(3R,4S)-4-(4-bromophenyl)-2-oxidanylidene-1-(phenylmethyl)pyrrolidin-3-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(3R,4S)-1-benzyl-4-(4-bromophenyl)-2-keto-pyrrolidin-3-yl]-N-(4-bromophenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H22Br2N2O2/c26-19-8-6-18(7-9-19)23-16-29(15-17-4-2-1-3-5-17)25(31)22(23)14-24(30)28-21-12-10-20(27)11-13-21/h1-13,22-23H,14-16H2,(H,28,30)/t22-,23-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YBIWTMVZCVVRMG-DHIUTWEWSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
542.00275

> <PUBCHEM_MOLECULAR_FORMULA>
C25H22Br2N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
542.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(=O)N1CC2=CC=CC=C2)CC(=O)NC3=CC=C(C=C3)Br)C4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](C(=O)N1CC2=CC=CC=C2)CC(=O)NC3=CC=C(C=C3)Br)C4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.00480

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
12  15  8
12  16  8
15  18  8
16  19  8
17  21  8
17  22  8
18  20  8
19  20  8
21  24  8
22  25  8
23  27  8
23  28  8
24  26  8
25  26  8
27  29  8
28  30  8
29  31  8
30  31  8
7  12  6
8  11  5

$$$$