ContaminantDB: Showing structure for CHEM044739: 4-(2-aminoethyl)benzenesulphonamide

169682
  -OEChem-10201908043D

25 25  0     0  0  0  0  0  0999 V2000
    2.9557   -0.0030    0.0833 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754   -1.2625   -0.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828    1.2569   -0.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2168   -0.0180    0.5474 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862   -0.0074    1.7871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493    0.0060   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306    0.0085   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    0.0006   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    1.2126   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585   -1.2033   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695    0.0057    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308    1.2099   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269   -1.2060   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316    0.8838   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -0.8641   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    2.1614   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886   -2.1502   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5008    0.8934    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -0.8667    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    2.1612   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -2.1595   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4775   -0.8395    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5025    0.7869   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151   -0.8700    2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182    0.8518    2.2419 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  5  1  0  0  0  0
  1  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
169682

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
6
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.45
10 -0.15
11 0.27
12 -0.15
13 -0.15
16 0.15
17 0.15
2 -0.65
20 0.15
21 0.15
22 0.36
23 0.36
24 0.42
25 0.42
3 -0.65
4 -0.99
5 -0.98
6 -0.14
7 0.14
8 -0.01
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
6 6 8 9 10 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>
1

> <PUBCHEM_CONFORMER_ID>
000296D200000001

> <PUBCHEM_MMFF94_ENERGY>
6.7626

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410296908469184581
11062470 55 14117800215160100703
11132069 177 18341882000664747207
11471102 20 18410854365185886149
11769659 78 15647042751169417841
12032990 46 18335143055148495943
12932764 1 17418083313354824500
13675066 3 18202283598129753425
13705890 14 15213295313964163360
13760787 5 18408599275337503607
14252887 29 18338246981164456635
14325111 11 18410008827669404876
14943859 89 15482670178433753863
16945 1 18338785771499251836
17844478 74 18040151799414848821
18186145 218 17060614503647439376
18522853 295 18408881820046128010
19026448 4 15936678316097990575
19026448 5 15913034430939210357
20281407 28 16732707155528263513
20281475 54 18342451569099591783
212847 35 17775570822911953520
22485316 2 16950280732788599515
23402539 116 14907896038592305457
2748010 2 18051122601592459493
4047638 21 16415480462691526947
449060 62 18272373074690793366
53655031 270 18273219660116030257

> <PUBCHEM_SHAPE_MULTIPOLES>
249.68
7.58
1.26
0.96
4.94
0
-0.35
-0.03
-1.88
-0.6
0.21
-0.3
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
497.224

> <PUBCHEM_SHAPE_VOLUME>
148.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044739: 4-(2-aminoethyl)benzenesulphonamide

Structure for CHEM044739: 4-(2-aminoethyl)benzenesulphonamide