ContaminantDB: Showing structure for CHEM015190: 2-Amino-1-naphthalenesulfonic acid

6670
  -OEChem-10091911293D

24 25  0     0  0  0  0  0  0999 V2000
    1.9732    1.0912   -0.0777 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    1.8592    1.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    0.4202   -0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    2.0072   -1.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133   -1.8387   -0.0344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    0.1663   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288   -0.1597   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963   -0.8738    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -1.4918   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -2.2091    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    1.5014   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -2.5147    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623   -0.5482    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    1.8067   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769    0.7839    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8811   -3.0246    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    2.3558   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080   -3.5572    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170   -1.3314    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    2.8434   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4364    1.0222    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -2.8224   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -1.2042    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    1.3030    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 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  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  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 18  1  0  0  0  0
 13 15  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>
6670

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
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 -0.68
20 0.15
21 0.15
22 0.4
23 0.4
24 0.5
3 -0.65
4 -0.65
5 -0.9
7 -0.01
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
00001A0E00000001

> <PUBCHEM_MMFF94_ENERGY>
57.731

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410294666427781615
11680986 33 18409172090651884202
12423570 1 11819540597677891497
13140716 1 17905891727094764307
13380535 21 18338811081841942139
13380535 76 18410571790497334231
13897977 150 18410571756548753717
14790565 3 13156010729800153878
15536298 74 18271243820488436438
15775835 57 18343026587974359617
16945 1 18194402431651580055
17804303 29 18412262870004534256
193761 8 18410294739384606111
20510252 161 17909555291222361449
20511035 2 18412824707060597326
21501502 16 18411698760003871439
21524375 3 18412262856692637183
22802520 49 18056216883988220814
2334 1 18410293618576970237
23419403 2 16324224025606836176
23463225 33 18334857194946729444
23552423 10 18336265639725642815
23559900 14 18200885084429013372
2748010 2 18409452496577130167
2897 32 18338238145968062941
3071541 158 18119533137072911374
5255222 1 18412259566541771801
528886 8 18409445899143197699
53812653 166 18341892991544138480
63268167 104 18341336569819525457
7364860 26 18270963414668503647
81228 2 17762894768309559947

> <PUBCHEM_SHAPE_MULTIPOLES>
289.95
4.46
2.73
0.76
0.71
0.7
0.05
-1.26
0.03
-0.56
0
-0.24
-0.31
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.263

> <PUBCHEM_SHAPE_VOLUME>
159.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015190: 2-Amino-1-naphthalenesulfonic acid

Structure for CHEM015190: 2-Amino-1-naphthalenesulfonic acid