ContaminantDB: Showing structure for CHEM042672: 2,3-Diethyl-2,3-dimethylsuccinonitrile

145087
  -OEChem-10101914403D

28 27  0     1  0  0  0  0  0999 V2000
   -2.2083   -2.0451    0.2512 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126    2.0561    0.2234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819    0.1909    0.2363 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7862   -0.1799    0.2308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1730    1.0063   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669   -1.0011   -1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    0.9920    1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -0.9750    1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.3944   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -1.4496   -1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -1.0660    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.0771    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814    1.9274   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403    0.4268   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726   -0.4055   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416   -1.8984   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617    0.4438    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    1.9571    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558    1.1923    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -1.1673    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851   -1.9433    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760   -0.4260    2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    2.0957   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063    0.5233   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140    1.8939   -2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -2.1838   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949   -1.9306   -2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192   -0.6085   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  3  0  0  0  0
  2 12  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
145087

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
11 0.36
12 0.36
2 -0.56
3 0.2
4 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
000236BF00000006

> <PUBCHEM_MMFF94_ENERGY>
28.7051

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.575

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 18050287273392504071
12932764 1 18041284283453639569
13024252 1 15650197262977959110
13380535 239 18339367468969095853
14648413 74 18341611499340144324
15219456 202 18412826914589060148
15557651 10 17753923547784782841
15775835 57 17750512862900018637
161256 15 18335994163105866527
16945 1 18266458706881282122
18186145 218 18195232344272743805
18380122 1 18194120952126642535
20082192 1 18411981347150109392
20711985 344 18260552221091659267
23211744 41 18119239808208146200
241688 4 17266091000359603024
24536 1 18131347475365140169
2748010 2 18410575114733131351
4369600 1 17834108650249915188
5084963 1 18191307285066165896
53812654 72 18056508099734500386
68250623 7 17843155638039384554

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
3.5
2.03
1.44
0.02
0.01
-0.14
-0.02
1.19
-0.04
-0.06
0.02
0
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
451.471

> <PUBCHEM_SHAPE_VOLUME>
144.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042672: 2,3-Diethyl-2,3-dimethylsuccinonitrile

Structure for CHEM042672: 2,3-Diethyl-2,3-dimethylsuccinonitrile