ContaminantDB: Showing structure for CHEM016967: 6-Amino-4-chloro-1-phenol-2-sulfonic acid

6927
  -OEChem-10091912043D

19 19  0     0  0  0  0  0  0999 V2000
   -2.7696    2.6039   -0.0076 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1694    0.4059    0.0848 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483   -2.1748    0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881   -0.0683   -1.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    1.8280    0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774   -0.5361    1.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299   -2.4794   -0.0404 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318    0.2061    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -1.0641    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320   -1.2000   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801    1.3403    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -0.0658   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    1.2043    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    2.3378    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262   -0.1729   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369   -2.5691   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476   -3.3063   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -1.9412   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456    0.4603   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
6927

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.1
11 -0.15
12 -0.15
13 0.18
14 0.15
15 0.15
16 0.4
17 0.4
18 0.45
19 0.5
2 1.49
3 -0.53
4 -0.68
5 -0.65
6 -0.65
7 -0.9
8 -0.01
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00001B0F00000001

> <PUBCHEM_MMFF94_ENERGY>
33.4599

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17833827171284231389
12423570 1 8862385421836803133
12524768 44 17839185456217917014
12716758 59 18341900662155119597
13380535 21 18194417601602670097
13380535 76 18267574715874067895
15775835 57 18188215303697328468
16945 1 18411138026285067483
18186145 218 17914334572301058553
193761 8 18338796702518444323
19973954 147 18340206392246893356
20510252 161 18271247230518513449
20645476 183 18041860414482396318
20645477 70 16755497038102298023
20871998 184 18128819827177308271
21040471 1 18338797788928580553
21501502 16 18336825286458985739
21524375 3 18117274749233262841
22802520 49 18201175298724713430
2334 1 17906451383209163297
23402539 116 17910943961692223582
23419403 2 15887336597888277179
23552423 10 18116152362261313916
23559900 14 18199756843775212878
241688 4 15673231649559632491
2748010 2 18051406572409372805
369184 2 18335413616549893432
5084963 1 18059866090050443434
7364860 26 17549536310898010341
8030462 33 18040998500661777510
81228 2 18337674234390451321

> <PUBCHEM_SHAPE_MULTIPOLES>
244.79
4.25
2.59
0.78
0.81
0.55
0.09
-1.82
0.07
-1.63
-0.04
0.48
-0.03
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
494.444

> <PUBCHEM_SHAPE_VOLUME>
144.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016967: 6-Amino-4-chloro-1-phenol-2-sulfonic acid

Structure for CHEM016967: 6-Amino-4-chloro-1-phenol-2-sulfonic acid