ContaminantDB: Showing structure for CHEM044361: 1-chloro-2,5-dimethoxy-4-nitrobenzene

81362
  -OEChem-10101915433D

22 22  0     0  0  0  0  0  0999 V2000
    2.9729   -2.0077    0.0603 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355   -1.4793   -0.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093    0.9601    0.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    2.5416    0.1686 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0532    0.7602   -0.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495    1.3096   -0.0404 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7746    0.5089   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -0.8657   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.3432    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    1.1133    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -1.6358   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -1.0313    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580   -1.9678    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    1.4506   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    2.1822    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -2.7070   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -2.9260    0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973   -2.1288    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371   -1.2645    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770    2.2607   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    0.6516   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889    1.8459   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
81362

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 0.28
14 0.28
15 0.15
16 0.15
2 -0.36
3 -0.36
4 -0.52
5 -0.52
6 0.91
7 0.13
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
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>
1

> <PUBCHEM_CONFORMER_ID>
00013DD200000002

> <PUBCHEM_MMFF94_ENERGY>
63.6507

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.552

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411695465711259888
10967382 1 18411697686040325957
11206711 2 18268705180951539796
11680986 33 18269550555612970778
12932764 1 17703504506017097042
13140716 1 18339922610904328746
13380535 21 18411991247181627640
13380535 76 18340477876950169599
14325111 11 18411416194031640552
14648413 74 18339644417377687834
15219456 202 18411420613437041090
15442244 35 18266455395867919178
15490181 8 17983865484090748681
16945 1 18196925797931487458
17844478 74 18265342874457195083
193761 8 18411418380212198730
19973954 147 18410853244093985026
20510252 161 18198909299860248736
20511035 2 18128802071988273670
20871998 184 18271810176319119271
21501502 16 18411698768472525698
22802520 49 18201453445154400326
2334 1 18411697707763296650
23463225 33 18409443653292117706
23552423 10 18335135371758146714
23559900 14 17983295925101381974
25610 137 18191310574683943446
2748010 2 18412823577526240614
53812653 8 18264772254082248268
57177213 63 18262522610384395670
68250623 7 18408887313130088034
7364860 26 18343298129256113050
74978 22 18264487291376023250
8809292 202 18335987463020441811

> <PUBCHEM_SHAPE_MULTIPOLES>
261.52
5.05
2.54
0.7
1.16
0.04
0
0.21
-0.11
-0.35
0.08
0.06
-0.05
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
536.698

> <PUBCHEM_SHAPE_VOLUME>
152.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044361: 1-chloro-2,5-dimethoxy-4-nitrobenzene

Structure for CHEM044361: 1-chloro-2,5-dimethoxy-4-nitrobenzene