ContaminantDB: Showing structure for CHEM015787: Sodium 1-naphthol-4-sulfonate

3010343
  -OEChem-10091911013D

22 23  0     0  0  0  0  0  0999 V2000
   -2.5753   -0.1498    0.0008 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662    2.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253   -0.7243    1.3433 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4183    1.0281   -0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854   -1.1261   -1.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948   -0.3999   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.1641   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    0.4500   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    1.5612   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    1.8361   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530   -1.7971   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108   -0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    2.3905   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -2.6264    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -2.0719    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051    2.5219    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044   -2.3033    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -0.3103   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    3.4711    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -3.7057    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239   -2.7188   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189    1.5723    0.4226 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  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  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  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  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  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
3010343

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.46
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
3 -0.82
4 -0.82
5 -0.82
8 -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 11 12 14 15 rings
6 6 7 8 9 10 13 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>
002DEF2700000001

> <PUBCHEM_MMFF94_ENERGY>
44.3711

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.616

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410854373517266692
11471102 20 18337667516966615853
11471102 22 18263380190472425003
11578080 2 17343747501423579513
13140716 1 18410855455838469704
13380535 76 18194676201683776018
14251717 144 18339632425791892399
14648413 74 18335138657239277753
15219456 202 18260834812690957505
16945 1 18339362963648765390
17990270 104 18408319960655606451
193761 8 18194682558051212492
19591789 44 18121512499011862318
19868273 325 17977390425818445006
20201158 50 18263081024604601403
20645477 70 18410567393046857455
20871998 184 17623281672121877310
22721475 48 18194124014469986103
2334 1 18339079409818102260
23388829 49 18341320107362886418
23419403 2 16749515307903734304
23526114 1 18411415141674781079
23552423 10 18411133628127773717
23559900 14 15101831927589333046
2748010 2 18336829783263156596
34934 24 18193829345322184586
54173680 148 17329430541174262522
63268167 104 18342739658457735433
7364860 26 18341610395644227920
81228 2 17618226109193749946
8809292 202 18115315449287226019

> <PUBCHEM_SHAPE_MULTIPOLES>
289.07
4.38
2.87
0.75
2.06
0.48
-0.06
-0.66
0.01
-1.7
0.05
0.39
-0.18
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.442

> <PUBCHEM_SHAPE_VOLUME>
158.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015787: Sodium 1-naphthol-4-sulfonate

Structure for CHEM015787: Sodium 1-naphthol-4-sulfonate