ContaminantDB: Showing structure for CHEM044338: 3-aminopropane-1-sulfonic acid

1646
  -OEChem-10191921363D

17 16  0     0  0  0  0  0  0999 V2000
    1.5211    0.1519   -0.0164 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113   -1.1245    0.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905    1.0086    1.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334    0.6755   -1.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415    0.3660   -0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    0.2137   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -0.7334    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -0.5579    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530    0.8784    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    0.8576   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -1.3990   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166   -1.3392    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -1.2094   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759   -1.1920    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5111   -0.1629   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097    0.9423   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -1.5170    1.1136 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 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1646

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
2
6
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 1.38
15 0.36
16 0.36
17 0.5
2 -0.68
3 -0.65
4 -0.65
5 -0.99
7 0.11
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
4 1 2 3 4 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0000066E00000001

> <PUBCHEM_MMFF94_ENERGY>
-1.366

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.5

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17845945146510656007
12932764 1 18201162143466719287
14325111 11 18410011061405826427
14390081 3 18273493490225072849
21040471 1 18336828718116743250
23552449 11 17632573864015647962
3248919 1 17895187857229551795
5084963 1 18260266321934240611
5460574 1 9295291642573853451

> <PUBCHEM_SHAPE_MULTIPOLES>
145.9
4.67
1
0.9
3.71
0.09
-0.09
-0.06
0.01
-0.41
0.08
-0.55
-0.25
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
253.595

> <PUBCHEM_SHAPE_VOLUME>
96.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044338: 3-aminopropane-1-sulfonic acid

Structure for CHEM044338: 3-aminopropane-1-sulfonic acid