ContaminantDB: Showing structure for CHEM044957: 3-acetyl-1-phenyl-pyrrolidine-2,4-dione

15088156
  -OEChem-10101916043D

27 28  0     1  0  0  0  0  0999 V2000
    2.6937   -2.1885   -0.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    1.9357   -0.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    1.1113    1.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474   -0.3242   -0.2227 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440    0.1307   -0.5175 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3554   -1.6552   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113   -1.3401   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    0.7372   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -0.1467   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433    0.6909    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536    0.9511   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672   -1.0661    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767    0.7142   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287    1.1289   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423   -0.8883    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729    0.2092    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    0.3215   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104   -2.2424   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029   -2.1410    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267    1.6663   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143   -1.9274    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8138   -0.3015   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5681    1.3427   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074    1.1302    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    1.9772   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221   -1.6031    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439    0.3465    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15088156

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
9
4
14
3
2
10
8
15
7
12
5
6
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.45
11 -0.15
12 -0.15
13 0.06
14 -0.15
15 -0.15
16 -0.15
2 -0.57
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.48
5 0.18
6 0.36
7 0.45
8 0.57
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 anion
5 4 5 6 7 8 rings
6 9 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12

> <PUBCHEM_CONFORMER_ID>
00E63A1C00000001

> <PUBCHEM_MMFF94_ENERGY>
41.9416

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18342734148078076337
10608611 8 18336263449244953165
10980938 120 18413389838783409038
1100329 8 14662182058413893059
11132069 177 18187085044635674037
11471102 20 18341892965589607950
11615757 297 17489870444638264243
12251169 10 18041279962774581385
12382932 28 18335136492470083641
12507560 40 18409452449390349743
12932764 1 17988923379270169871
13214271 11 18335979848079829685
13296908 3 18335143055338464871
14252887 29 18334022687096162218
15196674 1 18336548222814361455
15219456 202 18409168779458640423
15375358 24 18334572438931541805
15536298 74 18341334405071865455
15775835 57 17989486346461566975
16945 1 18265334078358761759
18186145 218 17561366209614230936
19049666 15 18264203604549158013
19784866 170 18408039628551756972
200 152 18201714077261452391
20279233 1 18334579040396567487
204376 136 18201153381680636008
20645477 56 18259984851943925173
20645477 70 18201152136013780031
20715346 28 18409730647080290191
21730867 7 18412266133641673906
22854114 111 18201998832733359890
22854114 59 18413392055276437201
22892500 29 17775276175518706144
23402539 116 18040989692121761991
23402655 69 18342167822728805413
23557571 272 17530961354347185501
23559900 14 18188208676620806654
2748010 2 18336829688826799335
474 4 17059196219737040984
495365 180 18127108815512383733
5104073 3 18336832992173446235
53812653 166 18342457066852714288
69090 78 18411134741126027847
7364860 26 18200595783230559630
77492 1 16630803288294879159
8809292 202 18114754720032389091
9709674 26 18333739039314827739

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
7.8
1.76
0.9
1.26
0.42
0.2
-1.15
1.18
-0.57
-0.16
-0.14
-0.1
0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.87

> <PUBCHEM_SHAPE_VOLUME>
170

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044957: 3-acetyl-1-phenyl-pyrrolidine-2,4-dione

Structure for CHEM044957: 3-acetyl-1-phenyl-pyrrolidine-2,4-dione