ContaminantDB: Showing structure for CHEM044740: 2-[(3-nitrophenyl)sulphonyl]ethanol

170561
  -OEChem-10101915563D

24 24  0     0  0  0  0  0  0999 V2000
    1.8152   -0.1192    0.5422 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861    0.9846    1.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -1.3806    1.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462   -0.0366   -0.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015   -0.4579   -0.3253 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0227   -2.1135    0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471   -0.8939   -0.0974 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4699   -0.4876   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    0.4576    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915   -1.0094   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -0.4411    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295    1.8176    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618    0.0204   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219    2.2791   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    1.3805   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148   -1.2275   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    0.4457   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432   -1.9207   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644   -1.2339   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771   -1.4991    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    2.5345    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    3.3379   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    1.7759   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6403   -0.4183   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
170561

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
8
5
6
4
1
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.2
10 0.28
11 -0.15
12 -0.15
13 0.13
14 -0.15
15 -0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.4
3 -0.65
4 -0.68
5 -0.52
6 -0.52
7 0.91
8 0.11
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 anion
1 6 acceptor
6 9 11 12 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>
00029A4100000002

> <PUBCHEM_MMFF94_ENERGY>
27.4711

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.701

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18334021596211431357
12032990 46 18340771528380600011
12251169 10 11671779364493161759
12553582 1 18335413599929544355
12932764 1 18262518082993266520
13296908 3 18272082799067636677
14252887 29 18199470033515274931
15219456 202 17988917869096472608
15848700 24 18343011220955719805
16945 1 18194673779079926921
19141452 34 17988926708408290807
20300324 65 18335992991038600924
20645476 183 17895197641133234853
20645477 70 18050558844998076327
20871998 22 18341051942627041073
20871999 31 18335983077974708453
21061003 4 17132111333865025145
21501502 16 18118681019898641218
22094290 60 18411424977234362844
22213442 358 18413111688206318108
23402539 116 18333449825075562070
23557571 272 18343586209628975780
23559900 14 18198059180372960382
23598291 2 17388253434065445754
2748010 2 18339907295077545377
2871803 45 18409445877673882894
449060 23 18413107290207162703
57096353 35 18040160595581762918
603831 33 17967246473100450730
6049 1 18060411387773064344
7364860 26 18199186385143239584
8030462 33 17967813808194213368
81228 2 18335985277161682601
83771 10 18131355202195921900

> <PUBCHEM_SHAPE_MULTIPOLES>
278.21
7.21
1.91
0.95
2.52
0.4
0.06
-2.74
-1.64
-1.39
0.03
0.8
-0.11
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
562.374

> <PUBCHEM_SHAPE_VOLUME>
162.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044740: 2-[(3-nitrophenyl)sulphonyl]ethanol

Structure for CHEM044740: 2-[(3-nitrophenyl)sulphonyl]ethanol