SynCED: Showing structure for CHEM042626: bis(propan-2-yl)azanide

5062348
  -OEChem-10101914373D

21 20  0     0  0  0  0  0  0999 V2000
    0.0037   -0.7082   -0.0010 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1838    0.1155    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825    0.1154   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359    1.0064   -1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975   -0.7692    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319    1.0052    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990   -0.7651   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025    0.7573    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.7591   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298    1.4652   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255    1.8366   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950    0.4410   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904   -0.1625    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -1.3970    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -1.4351   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.4649    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    1.8352    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904    0.4392    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -0.1552   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -1.3919   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159   -1.4318    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5062348

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.9
2 -0.05
3 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
3 2 4 5 hydrophobe
3 3 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
004D3ECC00000001

> <PUBCHEM_MMFF94_ENERGY>
11.4615

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18042685181621462579
12932741 1 18410002230599586157
14390081 3 7853571275264296903
16714656 1 17968106321347767783
20096714 4 17346317167065185264
21040471 1 17534324666132895709
23552423 10 17168707414559853202
24536 1 18411125939988887025
29004967 10 17774728567198859462
5084963 1 18334863817781083627
5460574 1 9799693671052038078

> <PUBCHEM_SHAPE_MULTIPOLES>
139.08
3.33
1.14
0.99
0
0.11
0
-0.71
0
0
0
0
0.24
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
242.979

> <PUBCHEM_SHAPE_VOLUME>
94.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM042626: bis(propan-2-yl)azanide

Structure for CHEM042626: bis(propan-2-yl)azanide