Showing structure for FDB011123 (4-Phenylpyridine)

13651
  -OEChem-09042105103D

21 22  0     0  0  0  0  0  0999 V2000
    3.5197    0.0003   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222   -0.0004    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247   -0.0005    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195    1.2078    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -1.2083   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -0.0001   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -0.0005    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143    1.2083    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -1.2077   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120    0.0005   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    0.0004   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070   -0.0001    1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912    2.1584    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -2.1591   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135    0.0001   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140   -0.0007    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572    2.1490    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585   -2.1480   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980    0.0008   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.0008   -2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983   -0.0001    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 12  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  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
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13651

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.62
10 -0.15
11 0.16
12 0.16
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
20 0.15
21 0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 1 3 6 7 11 12 rings
6 2 4 5 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000355300000001

> <PUBCHEM_MMFF94_ENERGY>
38.4979

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 15913329095924036560
10608611 8 17775562035366940785
10857977 72 18272649082232093377
11031198 65 16487254408747394152
124424 183 17917987235769366962
12932764 1 18411134740476817739
13296908 3 17632298977392272767
13538477 17 17967533514534150923
13581323 91 18408318891171800411
14144814 61 17748826310641386601
14993402 34 17748827423075002159
15219456 202 17561362893878385984
15279307 12 17676486155021673971
15669948 3 18335421313284554519
15775835 57 17749393650125439037
16945 1 18410575085116707589
17844478 74 17489593367676468177
18175812 5 17703788145393502989
18186145 218 17561087955942198065
190213 19 17676487250206198139
19049666 15 17559404556231811397
19422 9 17676489444918818227
200 152 16443059530400140659
20201158 50 17418377977912344014
20279233 1 17703789219145869991
20645464 45 17918269857475926411
20645477 70 16128379203335140493
20715346 28 17632293505614396107
21639500 275 15864641698680382086
23402539 116 18272076180691929869
23559900 14 18272371928435646318
3248919 1 17676487245964114939
369184 2 15626506094740228623
474 4 17025166373781364636
57812782 119 17775562035377145575
6333449 129 18202561774529350295
77492 1 17676206870430252163
8030462 33 17822009830445631811

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
5.92
1.11
1.08
0.18
0
0
0
0
-1.04
0
0.99
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
526.333

> <PUBCHEM_SHAPE_VOLUME>
130.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI