ContaminantDB: Showing structure for CHEM064451: Benzenesulfonic acid, 2,5-dichloro-4-hydrazino-

67055
  -OEChem-09222612083D

20 20  0     0  0  0  0  0  0999 V2000
    1.1333   -2.5890   -0.0209 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282    2.6725    0.0020 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    0.2941    0.1011 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129   -0.1642   -1.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975    1.7081    0.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -0.6746    1.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425   -0.1567   -0.1031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -1.3543    0.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483    0.1279    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347   -0.0400   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261   -1.1195   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790    1.2915    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    1.2075   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -1.2034   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440    2.2729    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263   -2.1873   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8863    0.6960   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7895    0.3858   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8870   -1.3326   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599   -1.4398    1.1248 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
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67055

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.1
11 0.18
12 -0.15
13 0.18
14 -0.15
15 0.15
16 0.15
17 0.4
18 0.5
19 0.36
2 -0.18
20 0.36
3 1.49
4 -0.68
5 -0.65
6 -0.65
7 -0.51
8 -0.71
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
4 3 4 5 6 anion
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000105EF00000001

> <PUBCHEM_MMFF94_ENERGY>
34.1908

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.116

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266739280052049609
11132069 177 18201714098024307547
11206711 2 18410573959709013709
11680986 33 17909260291388555530
12032990 46 18339650048148306663
13140716 1 18194963174007804787
13380535 21 18195819457363707117
13380535 76 18122896543506404741
14325111 11 18410571777622955888
14614273 12 18261663779907450637
14648413 74 17979636740932558491
14897335 6 18122897638707403365
15775835 57 18189059711595264820
16945 1 18411698781367860191
18186145 218 18130794416895767064
193761 8 18194964033059123435
20510252 161 18272090512813459760
20511035 2 17768509613251783159
20559304 39 18335413548331661226
20645476 183 17677624227192757270
21501502 16 18192714449269292843
2334 1 17834674173025903215
23402539 116 18270104833499576158
23419403 2 15740972831350516209
23463225 33 18334569114563635738
23552423 10 18118124662688552419
25610 137 18409168852636614657
2748010 2 18196092131915433759
43471831 8 18335699416680516786
5084963 1 18060144232232739712
53812653 8 18408888451243342604
57177213 63 18261402104576850598
68250623 7 18194122915217087571
7364860 26 18126000464705197710
8030462 33 18113343011452708176

> <PUBCHEM_SHAPE_MULTIPOLES>
268.13
5.41
2.49
0.77
0.8
0.09
0.08
0.02
-0.02
0.75
-0.07
-0.53
-0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
530.564

> <PUBCHEM_SHAPE_VOLUME>
161.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM064451: Benzenesulfonic acid, 2,5-dichloro-4-hydrazino-

Structure for CHEM064451: Benzenesulfonic acid, 2,5-dichloro-4-hydrazino-