ContaminantDB: Showing structure for CHEM000921: [2-(Nitromethylene)-1-pyrrolidinyl]acetonitrile

2247078
  -OEChem-10091903293D

21 21  0     1  0  0  0  0  0999 V2000
   -2.1885    1.2386    1.1791 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2166    1.3728   -1.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -0.2806   -0.0326 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1144    0.7367    0.0441 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1173    1.9391    0.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -2.4697    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424   -1.0833   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171   -2.5015   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198   -1.0489   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158    1.1603   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -0.6567   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119    1.5931   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   -2.5734    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391   -3.2757   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281   -0.7796    0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -1.0969   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -3.1590    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -2.8369   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101    1.6359    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175    1.5306   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   -1.2462   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
2247078

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.52
10 0.57
11 0.05
12 0.36
2 -0.52
21 0.15
3 -0.84
4 0.84
5 -0.56
7 0.37
8 0.14
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 cation
1 5 acceptor
5 3 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
002249A600000001

> <PUBCHEM_MMFF94_ENERGY>
41.4408

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.525

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409731733611940734
14614273 12 18263353866612534397
14648413 74 18191023404817916769
16945 1 18122626058976451631
193761 8 18410572928711465254
20510252 161 17765155355763424488
20871998 184 17478621560407821694
21040471 1 18338519771532366574
21524375 3 18340203102301691294
23402539 116 17694776724318123422
23552423 10 18340200800246894823
241688 4 17114661813707030443
2748010 2 18409172120742671798
305870 269 18408037425069854440
54338 74 17327730107591548202
63268167 104 18194120707424360979
81228 2 17617665792150232994

> <PUBCHEM_SHAPE_MULTIPOLES>
220.27
3.47
2.86
0.75
1.04
1.35
-0.04
-2.56
-0.08
0.61
-0.06
-0.31
-0.2
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
446.195

> <PUBCHEM_SHAPE_VOLUME>
128

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM000921: [2-(Nitromethylene)-1-pyrrolidinyl]acetonitrile

Structure for CHEM000921: [2-(Nitromethylene)-1-pyrrolidinyl]acetonitrile