Showing structure for FDB008528 (3-Propylidene-1(3H)-isobenzofuranone)

6259976
  -OEChem-09042104063D

23 24  0     0  0  0  0  0  0999 V2000
   -0.1645   -1.9800    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892   -2.5063    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827    0.3354   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526   -0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324   -0.2451   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -0.6864    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583    0.6001   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533    1.7127    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824   -1.6955   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.4967   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091    2.4911    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777    1.8866    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4582    0.3493    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -1.6172    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240    1.1825    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242    1.1819   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029    2.2277    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764    0.0257   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323    3.5751    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    2.5082    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008    1.3002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7664   -0.2145    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668   -0.2151   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  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  8  2  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6259976

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 -0.15
11 -0.15
12 -0.15
14 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
3 0.03
4 0.05
5 0.09
6 -0.29
7 0.14
8 -0.15
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
5 1 3 4 5 9 rings
6 3 5 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
005F850800000001

> <PUBCHEM_MMFF94_ENERGY>
34.4749

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.385

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338796826724102621
10465860 228 18341058445292144345
10608611 8 18334855009520746725
10967382 1 18410855460144044517
10980938 120 18410573998358255817
11471102 20 18410289203472110773
12346645 6 18413106152061843863
12654215 9 18408318869734101645
13380535 76 18264484151770728267
14251717 144 18411411809270743775
15442244 35 18196937665211015081
15501101 241 18260269612164143205
161256 15 18337108947605614308
16945 1 18410855481671686980
193761 8 18050286964545599524
20510252 161 17550112901382967905
20588541 1 18334579052880549260
20606313 2 18410008806468712381
20645477 70 18339355280690952847
20871998 22 18054228726384106390
21040471 1 17906172111429616032
21501502 16 18337383967505201571
21524375 3 18192424392947846795
21639500 275 18339061775194231125
2334 1 17906453581847556832
23402655 69 18342167870089522597
241688 4 17906172854384852272
25 1 18336827584324440061
2748010 2 18050557457121850084
3071541 12 18411705395654510252
3071541 250 18195818374868470438
3071541 37 18335145301384717300
528886 8 18339075011840390456
53812653 166 18340766043449108232
63268167 104 18412267216237222273
7364860 26 18413670197026249214
81228 2 17547580275032419803

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.92
2.58
0.6
6.12
0.4
0
-1.28
0
-1.95
0
0.01
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
554.457

> <PUBCHEM_SHAPE_VOLUME>
142.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI