ContaminantDB: Showing structure for CHEM045484: 2-amino-5-nitrobenzenesulfonic acid

66786
  -OEChem-10101916263D

20 20  0     0  0  0  0  0  0999 V2000
    2.2545   -0.9084   -0.0853 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -0.7138    1.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -2.3101   -0.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.2777   -1.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440    0.0555    0.0344 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8835   -1.8655   -0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260    2.1312   -0.0109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815   -0.6112    0.0018 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7769    0.0305   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    1.4248   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440   -0.6444   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    0.0752   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914    2.1443    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120    1.4695    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627   -1.7302   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852    3.2311    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224    2.0628    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103    1.6430   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193    3.1425    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850   -1.0440    2.1481 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  9  1  0  0  0  0
  2 20  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
66786

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.49
10 0.1
11 -0.15
12 0.13
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.4
19 0.4
2 -0.68
20 0.5
3 -0.65
4 -0.65
5 -0.52
6 -0.52
7 -0.9
8 0.91
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 cation
1 7 donor
4 1 2 3 4 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>
000104E200000001

> <PUBCHEM_MMFF94_ENERGY>
42.1668

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.885

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409448081403387025
12932764 1 17894625968106496927
14128692 85 18411709785010912044
161256 15 18410574006721688020
16945 1 18339360755982925189
193761 8 18411139091289848469
20201158 50 18409166606142021467
20645477 70 18338512066778230375
20871998 184 18057880238706260054
20871998 22 18341334396560954590
21501502 16 18409733949826108433
21501925 9 18340475759758003187
2334 1 18122905601360264927
23463225 33 18409727387105205849
23552423 10 18334863860852329357
23559900 14 17622160171253848774
2748010 2 18122066665224179526
528862 383 18264483069380979756
5902787 121 18334006228908363883
7364860 26 18271246131038657232
81228 2 18193559965121345633

> <PUBCHEM_SHAPE_MULTIPOLES>
252.65
5.06
2.25
0.76
1.91
0.4
-0.09
-2.05
-0.05
-0.3
0.03
-0.56
-0.07
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
520.745

> <PUBCHEM_SHAPE_VOLUME>
145.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045484: 2-amino-5-nitrobenzenesulfonic acid

Structure for CHEM045484: 2-amino-5-nitrobenzenesulfonic acid