ContaminantDB: Showing structure for CHEM045392: 5-nitrovanillin

81134
  -OEChem-10101916223D

21 21  0     0  0  0  0  0  0999 V2000
   -0.9276   -2.5636   -0.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7090   -1.7622   -0.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    2.1840    0.2134 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2837    0.1096    0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    1.7267   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9595    0.0749 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6179   -1.2455   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    0.5200   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -0.8329   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430    1.0479   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -0.3051   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    1.4604    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147    2.0283    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081   -3.3272    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774   -0.6422   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983    2.5207    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    3.0827    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426   -2.9304    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -3.3276    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -4.3571    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -1.3593   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
81134

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.09
11 -0.15
12 -0.15
13 0.42
14 0.28
15 0.15
16 0.15
17 0.06
2 -0.53
21 0.45
3 -0.52
4 -0.52
5 -0.57
6 0.91
7 0.08
8 0.13
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00013CEE00000001

> <PUBCHEM_MMFF94_ENERGY>
54.2502

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.604

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18193555558611227581
10967382 1 18123470483906395261
13140716 1 18266741285981105785
13380535 76 18341608192151866950
13380536 305 18196095443103045341
14817 1 12554305812986368159
16945 1 18338237196769734532
193761 8 18411419544058730198
20645476 183 18115047232953471758
20645477 70 17982443799072868149
20871998 184 17983865758847375622
21040471 1 18411419501072030076
21524375 3 18342451496243390101
2334 1 18411418397481550381
23419403 2 16838597808932281463
23552423 10 17908139880887721573
23559900 14 18272098180632771612
241688 4 16394090211408178907
2748010 2 18337964393606281695
3071541 236 18191847093545561041
54173680 148 18193276518775705891
7364860 26 17907859496700503991
81228 2 18121770888317596633

> <PUBCHEM_SHAPE_MULTIPOLES>
253.79
3.99
3.35
0.65
0.4
2.6
-0.03
-2.97
-0.11
-1.15
-0.54
-0.07
0.19
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
536.302

> <PUBCHEM_SHAPE_VOLUME>
143.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045392: 5-nitrovanillin

Structure for CHEM045392: 5-nitrovanillin