ContaminantDB: Showing structure for CHEM044082: 4-CHLORO-3-NITROBENZOIC ACID

7320
  -OEChem-10101915283D

17 17  0     0  0  0  0  0  0999 V2000
   -2.7780   -1.8613    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6904   -0.5366    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211    1.6356   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    2.3580    0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2680    0.6655   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030    1.1268    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3877   -0.1125   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053    0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    0.7447   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -1.4941   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973   -1.1615   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967   -2.0185   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    0.4337   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605    1.8184   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238   -2.1974   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -3.0975   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955   -0.1581    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
7320

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 0.63
14 0.15
15 0.15
16 0.15
17 0.5
2 -0.65
3 -0.57
4 -0.52
5 -0.52
6 0.91
7 0.09
8 0.13
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
3 2 3 13 anion
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00001C9800000001

> <PUBCHEM_MMFF94_ENERGY>
46.4098

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.662

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412824702971208832
10967382 1 18338516313825217381
11132069 177 18412539937764531113
11206711 2 18339359772546087143
12032990 46 18193282012018103275
12932764 1 17385995157556856070
13380535 21 18340781342228156911
13380535 76 18339077094920764311
14325111 11 18410574015516922052
14897335 6 18338510846569349919
15775835 57 18410297994900822536
16945 1 18266459806461695975
193761 8 18266741281517872199
19973954 147 18410576227536018220
20510252 161 18270402809867251680
20871998 184 18200036264839729503
21040471 1 18338798901193286882
21501502 16 18410290289782559274
21524375 3 18337952285824500743
2334 1 18338799030089674606
23402539 116 18198330947805937863
23402655 69 18269540677625728501
23463225 33 18334853892518032890
23552423 10 18334294262400446378
23559900 14 18272655620127100206
2748010 2 18411419548274355406
528886 8 18410568461881654330
53812653 166 18343578538442527216
6333449 129 18412543227873048959
7364860 26 18125159333893837934

> <PUBCHEM_SHAPE_MULTIPOLES>
240.95
5
2.23
0.58
1.86
0.24
0
0.65
0
-1.15
0
-0.01
-0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
504.327

> <PUBCHEM_SHAPE_VOLUME>
137.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044082: 4-CHLORO-3-NITROBENZOIC ACID

Structure for CHEM044082: 4-CHLORO-3-NITROBENZOIC ACID