ContaminantDB: Showing structure for CHEM064313: Benzenamine, N-sulfinyl-

70739
  -OEChem-09222608433D

14 14  0     0  0  0  0  0  0999 V2000
    2.4943    0.0006    0.5689 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069   -0.0001    0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -0.0005   -0.5613 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551   -0.0005   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292    1.2077   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300   -1.2082   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    1.2083    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9994   -1.2077    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837    0.0005    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    2.1570   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -2.1579   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316    2.1489    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331   -2.1480    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    0.0009    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70739

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.72
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.5
3 -0.62
4 0.4
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 4 5 6 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>
1

> <PUBCHEM_CONFORMER_ID>
0001145300000001

> <PUBCHEM_MMFF94_ENERGY>
16.5458

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341607157006726401
12932764 1 17603577522241411748
13024252 1 14634867535532721813
14325111 11 18411699846730635720
20645464 45 17917715686224655086
20653085 51 14764342738868981731
20871998 184 18200598115165647399
21040471 1 18266188223142710829
23552423 10 17827084214089210077
2748010 2 18049456842019697581
29004967 10 16702029677006005039
369184 2 18411694387531809987
75552 356 18409167731344058946

> <PUBCHEM_SHAPE_MULTIPOLES>
178.21
4.75
1.28
0.7
4.58
0
0.03
0
0.66
-0.84
-0.01
0.09
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
355.774

> <PUBCHEM_SHAPE_VOLUME>
105.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM064313: Benzenamine, N-sulfinyl-

Structure for CHEM064313: Benzenamine, N-sulfinyl-