ContaminantDB: Showing structure for CHEM027663: N-Carbamoylputrescine

502
  -OEChem-09042105253D

22 21  0     0  0  0  0  0  0999 V2000
    2.6413    0.3906   -1.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    0.0486    0.7592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -1.0543   -0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -1.5219    0.1977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    1.1261   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403    0.0771    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    1.2695    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0115   -0.0392   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -0.2965   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572    0.8509   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624    2.0976   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473   -0.9025    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130    0.3333    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    2.0554    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920    1.5595    1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317    0.9246   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -0.2901   -1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -0.6001    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566   -1.9622   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224   -1.1406   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -2.0750    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5817   -1.9059   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
502

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
14
33
27
36
30
9
28
39
40
15
23
35
6
32
11
37
20
4
8
18
3
34
31
29
24
41
12
22
2
19
16
25
26
17
5
10
21
7
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
18 0.37
19 0.36
2 -0.73
20 0.36
21 0.37
22 0.37
3 -0.99
4 -0.8
7 0.3
8 0.27
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000001F600000001

> <PUBCHEM_MMFF94_ENERGY>
-0.7284

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.422

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 10665232518598230039
12897270 3 16660648435818585209
14390081 3 11602813593258408381
20281407 28 18413951685183267449
21293036 1 17385725833000486241
22485316 2 18342170068505843471
23552423 10 18042686091806486618
29004967 10 16271637880901653408

> <PUBCHEM_SHAPE_MULTIPOLES>
164.4
5.8
1.28
0.84
2.98
0.05
-0.07
2.9
-0.82
-0.24
0.13
-0.26
-0.11
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
296.834

> <PUBCHEM_SHAPE_VOLUME>
105.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027663: N-Carbamoylputrescine

Structure for CHEM027663: N-Carbamoylputrescine