ContaminantDB: Showing structure for CHEM045992: 5-chloro-2-methylphenol

79192
  -OEChem-10201902403D

16 16  0     0  0  0  0  0  0999 V2000
    3.2339   -0.3501    0.0018 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166   -1.8617    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963    0.4982   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387   -0.8195   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840    1.5533   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591    0.7982    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312   -1.0822   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859    1.2907   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -0.0270   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    2.5856    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296    0.3865    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8560    1.8756   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1376    0.3671   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879   -2.1097   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    2.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185   -2.6971    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
79192

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.15
14 0.15
15 0.15
16 0.45
2 -0.53
3 -0.14
4 0.08
5 -0.15
6 0.14
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001355800000001

> <PUBCHEM_MMFF94_ENERGY>
19.2906

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15807528258749642742
15310529 11 16588303830786332804
16714656 1 18337955588865406428
16945 1 18410856521096009604
18185500 45 18408038515748857050
193761 8 18050567640294272837
20871998 184 18201721785899904974
21040471 1 18338516343937636613
23235685 24 18340482262090731712
23402655 69 18050549761300832533
23552423 10 18116152345271264348
2748010 2 18267019642579606580
29004967 10 18188218593320368113
369184 2 18336260167900248072
5084963 1 18200316657231298466

> <PUBCHEM_SHAPE_MULTIPOLES>
181.22
3.6
1.67
0.61
1.41
0.22
0
0.03
0
-0.53
0
0.03
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
367.267

> <PUBCHEM_SHAPE_VOLUME>
107.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045992: 5-chloro-2-methylphenol

Structure for CHEM045992: 5-chloro-2-methylphenol