SynCED: Showing structure for CHEM004205: Dipropylamine

8902
  -OEChem-10012102243D

22 21  0     0  0  0  0  0  0999 V2000
    0.0008    0.4460   -0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -0.3806   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -0.3800    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485    0.4984   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    0.4984    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167   -0.3409    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164   -0.3412   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -1.0278   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -1.0249    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -1.0250    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193   -1.0272   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.0538   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429    1.1564    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4593    1.1423   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519    1.1616   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    1.1371    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7720   -0.9881   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568   -0.9719    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993    0.3064    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646   -0.9943    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.9664   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992    0.3057    0.0071 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
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8902

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
10
17
2
16
12
5
18
3
13
8
9
14
11
7
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
12 0.36
2 0.27
3 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 6 hydrophobe
1 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>
000022C600000001

> <PUBCHEM_MMFF94_ENERGY>
-8.5101

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575088958072193
12932764 1 18338783576734040068
14325111 11 18410856555344841763
14390081 3 18342173366877430449
20719005 15 18410856568256201867
5460574 1 9295289443365916613

> <PUBCHEM_SHAPE_MULTIPOLES>
139.08
6.89
0.78
0.6
0
0.01
0
-0.58
-0.02
0
0
0
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
235.519

> <PUBCHEM_SHAPE_VOLUME>
95

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM004205: Dipropylamine

Structure for CHEM004205: Dipropylamine