ContaminantDB: Showing structure for CHEM042628: 4-hydroxynaphthalene-1-sulfonic acid

6791
  -OEChem-10101914383D

23 24  0     0  0  0  0  0  0999 V2000
   -2.5673   -0.0811   -0.0804 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    2.1012    0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205   -0.7290    1.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233    1.0865   -0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203   -1.1469   -1.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961   -0.3910   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030    0.4831   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057    0.1447    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777    1.5386    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    1.8655   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243   -1.7848   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -0.7291    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.3922   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -2.6382   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157   -2.1114    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5429    2.5661   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411   -2.2740   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -0.3755    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    3.4699   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820   -3.7147   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -2.7769    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523    1.5082    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316   -0.1042    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6791

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.49
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.45
23 0.5
3 -0.68
4 -0.65
5 -0.65
7 -0.01
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
4 1 3 4 5 anion
6 6 7 8 9 10 13 rings
6 6 8 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00001A8700000001

> <PUBCHEM_MMFF94_ENERGY>
41.2273

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.604

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410854369222305924
11471102 20 18337666413144209549
11471102 22 18335436685019811147
13140716 1 18410854347736913808
13380535 76 18194393622895208522
14251717 144 18339632425770812895
14648413 74 18335420132221256649
15219456 202 18261116287651830921
15309172 13 18194125346026158921
16945 1 18339642231022822462
17990270 104 18408319960676705443
193761 8 18194681454255160452
19591789 44 18193568989237913942
19868273 325 17905332827485562774
20201158 50 18263079920808549331
20645477 70 18412537704951347079
20871998 184 17551222974261504094
22721475 48 18194122910668672295
2334 1 18338796826729260268
23388829 49 18341038628091201954
23526114 1 18411414037868179519
23552423 10 18411133628117230733
23559900 14 15102112303049141206
2748010 2 18409162199553087676
54173680 148 17257371839018947938
63268167 104 18342739654168042881
7364860 26 18341610391338711104
81228 2 17618226104877677138
8809292 202 18115596915695075099

> <PUBCHEM_SHAPE_MULTIPOLES>
289.07
4.42
2.89
0.76
2.21
0.4
-0.08
-0.6
-0.08
-1.69
0.04
0.41
-0.18
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
622.855

> <PUBCHEM_SHAPE_VOLUME>
159.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042628: 4-hydroxynaphthalene-1-sulfonic acid

Structure for CHEM042628: 4-hydroxynaphthalene-1-sulfonic acid