ContaminantDB: Showing structure for CHEM018124: Carzenide

8739
  -OEChem-10191920593D

20 20  0     0  0  0  0  0  0999 V2000
    2.8297   -0.0086    0.0964 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903    1.2470    0.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689   -1.2724    0.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918   -1.2020   -0.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647    1.0645   -0.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884   -0.0127   -1.5742 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    0.0084    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989    1.2232    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -1.1927    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049    0.0362    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956    1.2372    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -1.1788    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588    0.0507   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311    2.1704    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -2.1500    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108    2.1941    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322   -2.1366    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    0.8443   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684   -0.8775   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6724   -1.1811   -0.0482 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  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8739

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.45
10 0.09
11 -0.15
12 -0.15
13 0.63
14 0.15
15 0.15
16 0.15
17 0.15
18 0.42
19 0.42
2 -0.65
20 0.5
3 -0.65
4 -0.65
5 -0.57
6 -0.98
7 -0.01
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 4 5 13 anion
6 7 8 9 10 11 12 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>
0000222300000001

> <PUBCHEM_MMFF94_ENERGY>
16.7674

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411135835730407793
11132069 177 18411976953551604633
11543360 7 16153995754336042727
12032990 46 18412550928770620083
12932764 1 18410013229963247844
13296908 3 18272089413406819927
14144814 61 18410291415079431987
14325111 11 18411134744819329089
14993402 34 18113624507598209631
15775835 57 18408323293834960736
16945 1 18411426098109979241
18186145 218 18343587325893133353
19026448 4 16343984693504858731
19026448 5 16298105401872152401
193761 8 17546163004744416481
19422 9 18041000639402568707
20645476 183 17895772801541983454
23402539 116 18201425974527744180
23402655 69 18196636433991625573
23463225 33 18334572400118749514
23552423 10 18117560858168228788
23559900 14 18343023281524567190
2748010 2 18122906692281769713
7364860 26 18268988674995902642

> <PUBCHEM_SHAPE_MULTIPOLES>
242.93
6.47
1.43
0.8
1.1
0.01
-0.21
0.02
-0.15
0.11
0.14
-0.7
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
497.82

> <PUBCHEM_SHAPE_VOLUME>
141

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018124: Carzenide

Structure for CHEM018124: Carzenide