ContaminantDB: Showing structure for CHEM015581: N-Phenylmaleimide

13662
  -OEChem-10091910553D

20 21  0     0  0  0  0  0  0999 V2000
   -1.2860   -2.2903   -0.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    2.2902    0.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671    0.0004    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608   -1.1177   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611    1.1177    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646   -1.1177    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    1.1181   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560   -0.6596   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    0.6591    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594   -1.1178    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596    1.1178   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548   -1.9936    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551    1.9942   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145   -1.3043   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151    1.3035    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029   -1.9856    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032    1.9855   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430   -0.0003   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13662

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
3 -0.24
4 0.12
5 0.62
6 0.62
7 -0.15
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 3 5 6 9 10 rings
6 4 7 8 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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_CONFORMER_ID>
0000355E00000001

> <PUBCHEM_MMFF94_ENERGY>
36.6422

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12202030 40 16199327523421616358
12251169 10 18409161083146193442
12897270 3 18339080500866402524
12932764 1 17489860544817748534
14144814 61 18409730634147766114
14325111 11 18409167701237200244
15076042 46 18341051817782754705
15442244 35 18192992621748527346
15669948 3 18342736368412657470
15775835 57 18408893927173885024
16945 1 18411982463994567302
18619055 16 18335975437132683285
20510252 161 18130509634762694305
20559304 39 18409166597789171504
20871998 184 18130509733747460535
22445834 79 18261108526456139970
23402539 116 18201428173651324141
23463225 33 18335700481969270186
23552423 10 18190180289578490540
23559900 14 18273493473446078336
2748010 2 17834395618405446935
3312278 4 18335705004316508426
369184 2 18408322194175665801
57096353 35 18264490757319504310
63268167 104 18113897139453691184
7364860 26 18342457041467921890
8030462 33 18261119581823123148

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
5.23
1.9
0.68
1.17
0
0
0
0
-0.52
0
0.1
0
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
549.177

> <PUBCHEM_SHAPE_VOLUME>
134.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015581: N-Phenylmaleimide

Structure for CHEM015581: N-Phenylmaleimide