Cannabis Compound Database: Showing structure for CDB000512 (2-Methyl-2-propanamine)

6385
  -OEChem-10201904223D

16 15  0     0  0  0  0  0  0999 V2000
    0.1209   -0.0032    1.4654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024    0.0000    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    1.2542   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793   -1.2572   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864    0.0062   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523    1.2748   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    1.2961   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    2.1677   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109   -2.1700   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -1.2887   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143   -1.2915   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    0.8904    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098    0.0134   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040   -0.8798    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043   -0.0404    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089   -0.8447    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6385

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
15 0.36
16 0.36
2 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
000018F100000001

> <PUBCHEM_MMFF94_ENERGY>
-1.0611

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11243414023826413087
20096714 4 11709743813215490895
21015797 1 12819009779650310052
5943 1 13464706761969631261

> <PUBCHEM_SHAPE_MULTIPOLES>
97.92
1.26
1.26
1.09
0.5
0.02
0.46
-0.02
-0.29
-0.47
-0.31
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
168.473

> <PUBCHEM_SHAPE_VOLUME>
67.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000512 (2-Methyl-2-propanamine)

Structure for CDB000512 (2-Methyl-2-propanamine)