ContaminantDB: Showing structure for CHEM065364: 1-(3-Pyridyl)propan-1-one

74074
  -OEChem-10071909243D

19 19  0     0  0  0  0  0  0999 V2000
    1.7923   -1.4870   -0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142    1.3815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    0.8795   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375   -0.1426   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -0.3382   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191    0.5082    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084   -1.2265    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860    1.1298   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -1.0079    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296    0.3032    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441    1.4700   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    1.4856    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -0.0904   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397    1.4095    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657   -0.0775    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -2.2488    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826    2.0308   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -1.8375    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912    0.5272    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74074

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.16
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.62
3 0.06
4 0.09
5 0.42
7 -0.15
8 0.16
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
6 2 4 7 8 9 10 rings

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001215A00000001

> <PUBCHEM_MMFF94_ENERGY>
22.3929

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18338790238333895937
11062470 55 16298380283857805484
12897270 3 18411981394547762628
12932764 1 17560793351171361642
13024252 1 15791728620445789025
13380535 76 18410290311384002770
14325111 11 18410855477777626816
14390081 3 18341893000070769408
15775835 57 18410579456955831496
16945 1 18410575132060725965
19973954 147 18339645538084375780
20201158 50 18412261752711643978
20645464 45 18202287999943763151
20871998 184 18129386058617930935
21040471 1 18338798909957203845
23235685 24 18409442600682310236
23402655 69 18269258098795255349
23552423 10 18261674779070768995
2748010 2 18338238146041929135
369184 2 18261108560847338251
5084963 1 18128530466629917147
6333449 129 18341328967790734333
7364860 26 18270117890680677822

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
4.95
1.45
0.6
2.8
0.08
0
-0.63
-0.01
-0.31
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.677

> <PUBCHEM_SHAPE_VOLUME>
112.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM065364: 1-(3-Pyridyl)propan-1-one

Structure for CHEM065364: 1-(3-Pyridyl)propan-1-one