ContaminantDB: Showing structure for CHEM061870: N1-(2,3-Dihydro-1H-inden-5-yl)acetamide

583823
  -OEChem-09202609153D

26 27  0     0  0  0  0  0  0999 V2000
    2.8050   -1.6056    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    0.6721   -0.0248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   -1.1134   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732   -1.7499    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371    0.3666    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474   -0.5778    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    0.6239    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370   -0.5834    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129    1.8448    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    0.6433   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833    1.8485   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858   -0.4118   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235    0.0427   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698   -1.6260    0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853   -1.1818   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814   -2.5655   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -2.1101    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956    0.5113    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071    0.9944   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219   -1.5475    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668    2.7773   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    2.8016   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    1.6012   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    0.5947   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875   -0.8250    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276    0.6866    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
583823

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.12
11 -0.15
12 0.57
13 0.06
2 -0.55
20 0.15
21 0.15
22 0.15
23 0.37
4 0.14
5 0.14
6 -0.14
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
5 3 4 5 6 7 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0008E88F00000001

> <PUBCHEM_MMFF94_ENERGY>
36.239

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.381

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411978048689117856
11543360 7 15502662662417018035
11769659 78 18411132549980296951
12032990 46 18337113461911654403
12932764 1 17274808148057376638
13024252 1 16660368065133824793
13690532 89 18410853296092535055
14144814 61 18410856534054751690
14252887 29 18059869380175078102
14325111 11 18338517443676072232
14911166 2 18336254704939276613
15536298 74 18270682094680062632
16945 1 18409446994687113601
17804303 29 18343587355942002257
193761 8 17545601154576994457
200 152 17917702522476882167
20201158 50 18410012143473957858
20281407 28 18413390942742757592
20510252 161 18200313199804036264
20871998 184 18202001005976262463
21029758 11 18342730828168894849
21267235 1 18410302435902586567
21501502 16 18267304223028675290
21501925 9 18340761654050365504
22485316 2 18410570682564284586
23402539 116 18272362067000759325
23463225 33 18410295804441095374
23552423 10 18189338033717645237
23557571 272 18272661099846285804
23559900 14 18341045221446204634
2748010 2 18193269930527787477
3312278 4 18408044017628480018
43471831 8 18262515884165592578
7364860 26 18196653127632861712
8809292 202 18261115230752577907
9709674 26 18411424986104378958

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
6.68
1.81
0.61
5.02
0.23
0
-1.99
-0.19
-0.65
0.01
-0.07
0
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
545.982

> <PUBCHEM_SHAPE_VOLUME>
145.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM061870: N1-(2,3-Dihydro-1H-inden-5-yl)acetamide

Structure for CHEM061870: N1-(2,3-Dihydro-1H-inden-5-yl)acetamide