T3DB: Showing structure for T3D1050: Nitro-methylene-cyclopentane

520353
  -OEChem-10171907403D

18 18  0     0  0  0  0  0  0999 V2000
    2.3637   -0.1407    1.1504 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3791   -0.4705   -1.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302    0.0601    0.0031 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7063    0.1866    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -1.1601   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    1.1899   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489   -1.0418    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730    0.4185   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482    0.9580   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143    0.2239    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6872    0.3814   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920   -1.3133   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044   -1.9945    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    2.0949    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272    1.4604   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.7068   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -1.3073    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    1.9848   -0.2955 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  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
520353

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.52
18 0.15
2 -0.52
3 0.84
6 0.14
7 0.14
8 -0.28
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 anion
1 2 acceptor
5 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0007F0A100000001

> <PUBCHEM_MMFF94_ENERGY>
19.6199

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18271517697493719417
12932764 1 17967250905506726045
15310529 11 16515405170371798813
16714656 1 18335425659975807997
16945 1 18409729543400172133
20645464 45 18059564793789066946
21040471 1 18193274100714256557
23552423 10 17969787577747966013
29004967 10 17275386525143000112
3248919 1 18131066052033733261
369184 2 15985104115415564775
5084963 1 18201446873743654265

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.81
1.21
0.81
0.77
0.01
0.04
-0.4
0.14
-0.52
-0.07
0.43
-0.07
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
337.97

> <PUBCHEM_SHAPE_VOLUME>
101.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D1050: Nitro-methylene-cyclopentane

Structure for T3D1050: Nitro-methylene-cyclopentane