ContaminantDB: Showing structure for CHEM017651: (2,4-Dichlorophenyl)acetonitrile

80566
  -OEChem-10091912443D

16 16  0     0  0  0  0  0  0999 V2000
    0.7124   -2.5198    0.1238 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684    0.2063   -0.6213 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5172    0.6118   -1.1618 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    0.1676    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397   -1.0189    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392    0.1979    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    1.3655    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892   -1.0073   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    1.3771    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2035    0.1908   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    0.4290   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -0.7119    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    1.0000    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    2.2989    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862   -1.9317   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    2.3180    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  3  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80566

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
6
3
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.18
11 0.36
14 0.15
15 0.15
16 0.15
2 -0.18
3 -0.56
4 -0.14
5 0.18
6 0.34
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00013AB600000002

> <PUBCHEM_MMFF94_ENERGY>
20.839

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18409163294890917967
11206711 2 18341320124711996133
12138202 97 17967248719785311835
12423570 1 12651931961254085954
12716758 59 18340772653894101314
12897270 3 18412542115291948416
13380535 21 18198067971733204417
14911166 2 18342172293346564125
14993402 34 18260548947851670460
15775835 57 17676209108504054092
16945 1 18341322349414988401
19021347 11 18338232669885059322
193761 8 17836923404470257641
20201158 50 17703800227642766092
20645476 183 17968659435979263382
20871999 31 18196656426061834662
21040471 1 18340474604169149114
21293036 1 18411417340772110405
21501502 16 18125438605820805473
228727 97 18201441346068165889
23235685 24 18335976528091293041
23402539 116 18342446089211815500
23402655 69 18197755741160631181
23552423 10 18121215377105308571
23559900 14 18272370923756378656
2748010 2 17979622752408555377
3071541 37 18336260142072681871
369184 2 10303817553427317072
528886 8 18410287034133636305
57177213 63 18336267829715754643
68250623 7 17983299231502649219

> <PUBCHEM_SHAPE_MULTIPOLES>
225.13
4.98
1.84
0.89
0.62
1.18
-0.07
-1.33
-1.9
-0.28
0.15
-0.43
-0.13
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
448.542

> <PUBCHEM_SHAPE_VOLUME>
132.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017651: (2,4-Dichlorophenyl)acetonitrile

Structure for CHEM017651: (2,4-Dichlorophenyl)acetonitrile