ContaminantDB: Showing structure for CHEM017160: beta-Nitrostyrene

7626
  -OEChem-10091912143D

18 18  0     0  0  0  0  0  0999 V2000
    3.9025   -0.8615    0.3348 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2156    1.1037   -0.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167   -0.0464    0.0357 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7127    0.1976   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832    1.2632    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -1.0932   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209    0.4327   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    1.0379    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   -1.3186   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621   -0.2529    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688   -0.4624    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    2.2760    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688   -1.9443   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662    1.4339   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358    1.8675    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850   -2.3231   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5326   -0.4283    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -1.4697    0.5577 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  3  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>
7626

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00001DCA00000002

> <PUBCHEM_MMFF94_ENERGY>
31.6271

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.376

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18040715878844285941
12932764 1 17385714777654426564
13024252 1 15430036548401445685
14144814 61 18410012134794086232
14325111 11 18410856555434577516
15669948 3 18272086157769154646
18186145 218 17458341948785601266
190213 19 18113335323192119074
19422 9 18335142002997572282
20279233 1 16702019768722201214
20645464 45 17847066562555933791
20871998 184 18059017301718817463
23402539 116 18131342004500036237
23463225 33 18337107869748307334
23552423 10 18118403079954282661
3248919 1 17703515415138992460
369184 2 18335138691746442697
75552 356 18412265051541932943

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
6.45
1.33
0.63
4.62
0.01
0
-0.33
0.32
-0.56
-0.02
-0.02
0
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.502

> <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 CHEM017160: beta-Nitrostyrene

Structure for CHEM017160: beta-Nitrostyrene