ContaminantDB: Showing structure for CHEM017155: (2-Nitrophenyl)acetonitrile

11888
  -OEChem-10091912133D

18 18  0     0  0  0  0  0  0999 V2000
   -0.4258   -2.8446   -0.2824 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3319   -1.7702    0.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417   -1.7879    0.0828 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1146    1.1029   -1.0509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    0.6326    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894   -0.5684    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    0.6846    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    1.8173    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137   -0.5849   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599    1.8007   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490    0.5997   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    0.9182   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -0.0739    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959    1.5815    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931    2.7635    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086   -1.4997   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    2.7231   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801    0.5875   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  4 12  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
11888

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.52
10 -0.15
11 -0.15
12 0.36
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.52
3 0.91
4 -0.56
5 -0.14
6 0.13
7 0.34
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 anion
1 2 acceptor
1 4 acceptor
6 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00002E7000000002

> <PUBCHEM_MMFF94_ENERGY>
41.2828

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18266726068991071421
12202030 40 14548147996793401861
12423570 1 7774163179774967833
12524768 44 16903545681606899079
12716758 59 18341051938342772760
13380535 21 18340494344398231409
16945 1 18339631369134985457
20511035 2 17552337900869790001
20645476 183 18041277767988251460
21040471 1 18339909498136889864
21501502 16 18267299829577863817
22802520 49 18129111197979993988
23419403 2 15469248358093675713
23552423 10 18122337982946048497
241688 4 16610258612613207275
2748010 2 18411692162981421659
3071541 158 17543909005738950101
528862 383 18189893115180022240
53812653 8 18408885169714456560
81228 2 17906167704465876291

> <PUBCHEM_SHAPE_MULTIPOLES>
225.25
3.52
2.45
0.82
1.07
1.62
0.02
-1.71
1.03
-0.14
0.01
0.33
-0.17
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.508

> <PUBCHEM_SHAPE_VOLUME>
124.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017155: (2-Nitrophenyl)acetonitrile

Structure for CHEM017155: (2-Nitrophenyl)acetonitrile