ContaminantDB: Showing structure for CHEM017173: 3-Ethoxyaniline

12120
  -OEChem-10091912143D

21 21  0     0  0  0  0  0  0999 V2000
    1.6857   -0.5046    0.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9940   -1.4664   -0.1611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -0.0680    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325   -0.9861    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -0.5382   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404    0.2931   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    1.2980    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    0.8279   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    1.7460   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150   -0.6018   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240   -2.0498    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    0.7991   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    1.0383    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    2.0471    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2075    1.1896   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527    2.8100   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483   -0.0202   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579   -1.1360    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254   -1.3615   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397   -1.1421   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071   -2.4570   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12120

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
11
12
9
10
7
8
3
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
11 0.15
14 0.15
15 0.15
16 0.15
2 -0.9
20 0.4
21 0.4
3 0.08
4 -0.15
5 0.1
6 0.28
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00002F5800000001

> <PUBCHEM_MMFF94_ENERGY>
38.4964

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341035406649549920
11206711 2 18334001796654809437
12032990 46 18338239374518944987
12716758 59 18340201886831195448
12897270 3 18410290294277583892
12932764 1 17894908482439166336
13024252 1 17240772756813468673
14128692 85 18337112379273966725
14325111 11 18410012105177688448
16945 1 18338506435558952105
20871998 184 18202002131352769471
21040471 1 18050556344778269297
23552423 10 18259984889991644424
2748010 2 18266162010915352077
29004967 10 16630526228322976664
369184 2 18335981986889283256
6333449 129 18341891857498685876

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
5.05
1.54
0.65
4.48
0.28
-0.01
-1.54
-0.8
-1.03
-0.04
0.08
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
396.133

> <PUBCHEM_SHAPE_VOLUME>
114.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017173: 3-Ethoxyaniline

Structure for CHEM017173: 3-Ethoxyaniline