ContaminantDB: Showing structure for CHEM060026: 5-(1-Adamantyl)-4H-1,2,4-triazole-3-thiol

2726513
  -OEChem-09192601323D

33 36  0     0  0  0  0  0  0999 V2000
    4.8843   -1.0438   -0.0060 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638    1.4112    0.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -0.8303    0.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901    1.1212   -0.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622    0.0690    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950   -1.5544   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    0.6423   -1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768    0.6018    1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623   -1.4197   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    0.7683   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430    0.7275    1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627   -0.8471   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624   -0.8874    1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440    1.2969    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.2016    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134   -0.2570   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -2.6138   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    1.1405   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    1.0710    2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   -1.9471    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518   -1.9182   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279    0.3266   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665    1.8301   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643    1.7879    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273    0.2562    2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -1.3229   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544   -0.9512   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542   -0.9918    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773   -1.3926    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    2.3638    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9389    1.2306    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949    2.3514   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931    1.8478   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 32  1  0  0  0  0
  3 15  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2726513

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.38
15 0.44
16 0.65
2 -0.47
3 -0.66
32 0.4
33 0.37
4 -0.41
5 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 4 donor
3 2 3 15 cation
5 2 3 4 15 16 rings
6 5 6 7 9 10 12 rings
6 5 6 8 9 11 13 rings
6 5 7 8 10 11 14 rings
6 6 7 8 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00299A7100000001

> <PUBCHEM_MMFF94_ENERGY>
47.413

> <PUBCHEM_FEATURE_SELFOVERLAP>
59.822

> <PUBCHEM_SHAPE_FINGERPRINT>
10948715 1 18266741273497474401
11315181 36 17917423216949357250
12186901 62 16660362541325899367
12423570 1 11913163884413981751
12491281 212 18041268868911219589
12916754 54 18260832652106207542
12932764 1 17749103387935583208
13024252 1 13984661456244129963
13288520 33 18411703171114736574
13296908 3 17894912953520973584
14004511 7 18130790023339142242
14144814 61 18411700997913778954
14577589 140 18333735688870649411
14817 1 13803155837852088559
15309172 13 18413111640961820582
15653759 3 17458347429295785288
15775835 57 18187082815083566602
16945 1 18194682807148291945
17844478 74 17968386726856431849
18186145 218 16660644068385497388
200 152 18060127760748459615
20325693 3 15719679766481964962
21524375 3 17271742585111966785
2306618 200 18412260606071680521
23402539 116 17346311567013607869
23559900 14 17917985063085497786
369184 2 18272091621236320393
5104073 3 18411418423546715186
5706482 22 17917717846893898419
74978 22 18411979187177217536

> <PUBCHEM_SHAPE_MULTIPOLES>
318.18
6.74
1.5
1.22
9.26
0.15
0
1.06
0.01
-0.27
0.01
-1.14
-0.08
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.712

> <PUBCHEM_SHAPE_VOLUME>
177.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060026: 5-(1-Adamantyl)-4H-1,2,4-triazole-3-thiol

Structure for CHEM060026: 5-(1-Adamantyl)-4H-1,2,4-triazole-3-thiol