Showing structure for FDB022106 (4-Phenylbutanoic acid)

4775
  -OEChem-09232115533D

24 24  0     0  0  0  0  0  0999 V2000
   -4.4670   -0.1717   -0.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377    1.4162    0.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383   -0.3745   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212   -0.6520    0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -0.1387   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -0.9230    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967    1.1513   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104   -1.2151   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548    0.2390   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617    1.3695    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -0.9967   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510    0.2956    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735   -1.2168   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619    0.4924   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828   -1.5182    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058    0.2005    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   -1.7957   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948   -1.1527    1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    1.9939   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.2255   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    2.3756    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679   -1.8330   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9138    0.4656    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606    0.5822   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4775

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
23
18
15
14
22
1
19
13
8
7
5
12
9
10
21
20
3
4
16
17
11
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 -0.15
11 -0.15
12 -0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.5
3 0.14
5 -0.14
6 0.06
7 -0.15
8 -0.15
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 9 anion
6 5 7 8 10 11 12 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>
000012A700000002

> <PUBCHEM_MMFF94_ENERGY>
20.4769

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18130793347712550526
10608611 8 18408885152476688457
11062470 55 18411702084139727538
11471102 20 18411418414946243238
12162725 195 18342178851735225257
124424 183 18260548917960745186
12500047 106 17968096455686888122
12932764 1 18200605811583192867
13705890 14 9871476404774146418
13922767 16 18412543215204301584
14144814 61 18410016524192686043
14251717 144 18342737403568516406
14325111 11 18410858775885170835
14415576 193 18410016558953422532
14993402 34 17346884468026114700
15442244 35 18124036728321252850
17802600 8 18411975862693526665
18186145 218 18260833665692031235
190213 19 13551473661239783702
200 152 17917709106587926111
20201158 50 18409451375221335810
20279233 1 18260553333023822506
20528008 55 18334010609885456959
20645477 70 18340769256322405846
22096605 113 18201154455058534737
23402539 116 18411693301701727799
23402655 69 18343016666779390565
3248919 1 17458914845630273927
351380 180 18410287012959629413
4028521 119 18186792557484369917
57812782 119 18410576188707057411
69090 78 18410852179232479879
93112 12 18410295834606268487

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.85
1.36
0.76
4.34
0.21
-0.04
0.72
0.41
-0.51
-0.05
0.22
-0.08
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.142

> <PUBCHEM_SHAPE_VOLUME>
137

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI