Showing structure for FDB011918 (4-(1-Propenyl)phenol)

5474441
  -OEChem-12282200573D

20 20  0     0  0  0  0  0  0999 V2000
    3.6319    0.3429    0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4683   -0.2764   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    1.0214   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987   -1.3663   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050   -0.4942   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    1.2292   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767   -1.1585    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877    0.1394    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586    0.4171    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263    0.1455    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926    1.8987   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189   -2.3851    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -1.4895   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068    2.2449   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472   -2.0114    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    1.4156    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7795    0.2887    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    0.8390   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429   -0.8753   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073    1.2994    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5474441

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.14
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 0.03
20 0.45
3 -0.15
4 -0.15
5 -0.18
6 -0.15
7 -0.15
8 0.08
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 10 hydrophobe
6 2 3 4 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0053888900000001

> <PUBCHEM_MMFF94_ENERGY>
22.6169

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335422361198253525
11062470 55 16128657457276087657
11471102 20 18409725136700423069
12932764 1 16343408523874176427
13380535 76 18410012156501531411
14325111 11 18411138069334934733
15775835 57 18272089417897005045
16945 1 18408877447473800796
17844478 74 17894915101089245221
193761 8 17689997838951351710
20201158 50 18333452028003544051
20645477 70 18337947866999972879
20871998 22 17982171119588071990
21040471 1 18266458904755752302
23235685 24 18409443708836483704
23402539 116 15410610359555430329
23402655 69 18341603781927524365
2748010 2 18050007989081287868
29004967 10 18187368718139781114
528886 8 18411695504223430434
53812653 166 18342170102881471320

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
5.82
1.26
0.62
4.28
0.1
0
-0.7
0.33
-0.52
-0.01
0.04
0
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
410.133

> <PUBCHEM_SHAPE_VOLUME>
116.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI