ContaminantDB: Showing structure for CHEM056068: {5-[(Dimethylamino)methyl]furan-2-yl}methanethiol

12888900
  -OEChem-09162608533D

24 24  0     0  0  0  0  0  0999 V2000
   -3.0965    2.0083   -0.4706 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264    0.0716    0.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458    0.6222    0.1452 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -0.7559    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -0.9014    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -1.8356   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -0.2501    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -1.4148   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877    1.0094   -1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649    0.7757    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.6707    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -1.0307    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -1.4641   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -2.7127   -1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898   -1.9016   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    2.0205   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    1.0579   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    0.3344   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777    1.8181    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3018    0.1449   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    0.5184    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846    0.1234    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    1.1338    1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0588    2.6069    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12888900

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
20
15
9
19
18
6
22
26
23
14
1
17
10
16
5
25
13
21
2
27
24
12
4
11
8
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.41
10 0.27
11 0.41
14 0.15
15 0.15
2 -0.28
24 0.18
3 -0.81
4 0.45
5 -0.04
6 -0.15
7 -0.04
8 -0.15
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 cation
5 2 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00C4AB4400000003

> <PUBCHEM_MMFF94_ENERGY>
14.4461

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18126286341986346807
10149128 76 18266737983193732157
11206711 2 18058719329772417423
12138202 97 17417807374374615854
12716758 59 17988093278151214238
12932764 1 18129669715448206954
14897335 6 18341605993060104467
15775835 57 18411420613452839456
16945 1 18195532707940511567
18186145 218 17917159307471080232
20645477 56 18201443639823321096
20653085 51 18337123331556453578
21028194 46 18412270506050178675
21040471 1 18273216387061131643
21524375 3 18411418384628387963
23402539 116 18057310889568416767
23552423 10 18412826867440086430
23559900 14 17775008990773447058
2748010 2 18271259239231294031
305870 269 18334009454513166570

> <PUBCHEM_SHAPE_MULTIPOLES>
219.37
5.27
1.91
0.95
1.29
0.02
0.14
-3.51
-0.45
-1
0.48
0.09
-0.15
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.739

> <PUBCHEM_SHAPE_VOLUME>
136.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM056068: {5-[(Dimethylamino)methyl]furan-2-yl}methanethiol

Structure for CHEM056068: {5-[(Dimethylamino)methyl]furan-2-yl}methanethiol