ContaminantDB: Showing structure for CHEM020539: Allyl carbamate

16454
  -OEChem-10091914563D

14 13  0     0  0  0  0  0  0999 V2000
    0.2470   -0.4611   -0.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    1.2159    0.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272   -0.9984    0.1115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    0.5071   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923   -0.1995   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166    0.0264    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -0.0904    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889    1.1299    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153    1.1483   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -0.8348   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416   -0.6289    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.5317    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -1.9686    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182   -0.8172    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16454

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 0.15
11 0.15
12 0.15
13 0.37
14 0.37
2 -0.57
3 -0.8
4 0.42
5 -0.29
6 0.78
7 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
0000404600000001

> <PUBCHEM_MMFF94_ENERGY>
5.8652

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17749098994057412943
14390081 3 17489304239178909833
29004967 10 18040998461943787865
3248919 1 17131834270162436895
5460574 1 10375874078044645143

> <PUBCHEM_SHAPE_MULTIPOLES>
127.34
4.4
0.94
0.65
1.49
0.1
0
-0.51
-0.57
-0.56
-0.02
0.21
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
233.06

> <PUBCHEM_SHAPE_VOLUME>
80.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020539: Allyl carbamate

Structure for CHEM020539: Allyl carbamate