ContaminantDB: Showing structure for CHEM017376: (E)-beta-Nitrostyrene

5284459
  -OEChem-10091912313D

18 18  0     0  0  0  0  0  0999 V2000
    3.8497   -0.5901   -0.7775 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2693    0.8030    0.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164   -0.0621   -0.0256 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7119    0.2032    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5714    1.2554   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   -1.0692    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226    0.4328    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470    1.0353   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036   -1.2895    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630   -0.2372   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669   -0.4816   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868    2.2535   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872   -1.9077    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    1.4439    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163    1.8544   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061   -2.2795    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5342   -0.4085   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484   -1.4893   -0.5186 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 11  1  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
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  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
 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>
5284459

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.52
10 -0.15
11 0.05
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.52
3 0.84
4 0.03
5 -0.15
6 -0.15
7 -0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 anion
1 2 acceptor
6 4 5 6 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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0050A26B00000001

> <PUBCHEM_MMFF94_ENERGY>
31.769

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413101766821581104
11062470 55 18410855468728645893
12032990 46 18337397135948589363
12932764 1 17385435518823000308
13024252 1 16370446657505114681
13296908 3 18272652359197188174
14144814 61 18187359913419907640
14325111 11 18409728439245430424
18186145 218 18341894052274524936
20201158 50 18272371953445970151
20279233 1 18272931626682131926
20281407 28 18411422838235284339
20645464 45 18201726137028517879
20645477 70 17561083558117324598
20871998 184 18270403909722218871
23402539 116 18343575245020236821
23552423 10 17896320388476053221
23559900 14 18411696557212941954
3248919 1 16732986418385833202
369184 2 16774078475241028635
6333449 129 18410853252889498581

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
6.44
1.25
0.72
4.57
0.01
-0.01
0.2
0.46
-0.82
-0.02
0.26
-0.01
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.234

> <PUBCHEM_SHAPE_VOLUME>
119.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017376: (E)-beta-Nitrostyrene

Structure for CHEM017376: (E)-beta-Nitrostyrene