ContaminantDB: Showing structure for CHEM011770: Urea, [3-(dimethylamino)propyl]-

3084542
  -OEChem-10101915573D

25 24  0     0  0  0  0  0  0999 V2000
   -3.1065   -0.8439    0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    0.3191   -0.1956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    0.2461   -0.5548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892    1.4137   -0.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   -1.1036    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    0.0575    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4021   -0.8919   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678   -0.8561   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729    1.4792    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    0.1799   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0006   -2.0506    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -1.2319    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381   -0.1696    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    0.9543    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148   -0.7454   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148   -1.7846   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733   -1.2167    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403   -0.6179   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947   -1.6772   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886    1.3204    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    2.3696    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365    1.7077   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221    1.1497   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245    2.2476   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359    1.5215    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3084542

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.69
2 -0.81
23 0.37
24 0.37
25 0.37
3 -0.73
4 -0.8
6 0.27
7 0.3
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
002F10FE00000001

> <PUBCHEM_MMFF94_ENERGY>
11.2274

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.347

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16298105397455885439
11062470 55 8718828686620060159
12932764 1 17313377886014218167
14325111 11 18410855473018351446
14390081 3 18408881832661868113
15775835 57 18410293614023864864
170605 34 18261953046133872256
18186145 218 18131361799376471240
20201158 50 8646500617000855416
20211469 26 11675144986886927208
20651381 22 17313100877930167419
20653085 51 18412552015328566514
20711983 171 18131354098379056685
20828058 19 8430331133511463288
21028194 46 18411704291763415202
3248919 1 18339065047463483567

> <PUBCHEM_SHAPE_MULTIPOLES>
184.98
6
1.37
0.82
1.04
0.28
-0.06
1.68
0.22
-0.27
0
-0.14
-0.11
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
338.009

> <PUBCHEM_SHAPE_VOLUME>
118.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011770: Urea, [3-(dimethylamino)propyl]-

Structure for CHEM011770: Urea, [3-(dimethylamino)propyl]-