ContaminantDB: Showing structure for CHEM017591: 2,5-Dimethoxy-4-chloroaniline

22833
  -OEChem-10091912423D

22 22  0     0  0  0  0  0  0999 V2000
   -2.0356    2.3312   -0.0668 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6651    0.5328    0.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -0.5784   -0.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -2.1252    0.0665 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426   -1.0605    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    0.2501    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -0.2870   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -1.3290   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315    1.2923    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    1.0237   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    0.8213   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -0.8715    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286   -2.3492   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    2.3113    0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597   -3.0725   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -1.9410    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192    0.9884   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626    1.7287   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -0.0179   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -0.0513    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434   -1.7986    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4896   -1.0071    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22833

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.18
11 0.28
12 0.28
13 0.15
14 0.15
15 0.4
16 0.4
2 -0.36
3 -0.36
4 -0.9
5 0.1
6 0.08
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000593100000001

> <PUBCHEM_MMFF94_ENERGY>
60.5639

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18412537725920041165
12032990 46 18339368594282487575
12897270 3 18411131467722417468
12932764 1 17775273971899477829
13380535 21 18268156361498674137
14325111 11 18410854339532308520
14648413 74 18051411773134921754
161256 15 18343028765364555726
16945 1 18340757247355812999
17844478 74 18335990830406150939
193761 8 18195245516309205607
19973954 147 18266455416962733093
20511035 2 17911497823415549662
20588541 1 18338239378666180259
21040471 1 18340759347890395304
21501502 16 18338515210018622337
23235685 24 18336259153987331246
2334 1 18339920415943697605
23402655 69 18269536279616491573
23552423 10 18263078808301275794
25610 137 18335144227801051205
2748010 2 18268986492703493348
5084963 1 18059575840408243272
528886 8 18268424805523392962
53812653 8 18409450318923170492
57177213 63 18334019384609105318
68250623 7 18265337205047480339

> <PUBCHEM_SHAPE_MULTIPOLES>
232.1
4.78
2.1
0.72
0.46
0.31
0
0.14
-0.01
-0.46
-0.02
-0.01
0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.507

> <PUBCHEM_SHAPE_VOLUME>
137.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017591: 2,5-Dimethoxy-4-chloroaniline

Structure for CHEM017591: 2,5-Dimethoxy-4-chloroaniline