SynCED: Showing structure for CHEM019670: Phenylparaben

87250
  -OEChem-10091914233D

26 27  0     0  0  0  0  0  0999 V2000
   -0.7561   -0.4769    0.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -0.4340    0.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924    1.3663   -1.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    0.2237   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    1.2953   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -1.0692    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390   -0.3141    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088    0.4550   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755    1.0743   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606   -1.2901    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -0.2184    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -0.9715   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    0.4982    1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776   -0.8082   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1688    0.6614    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8633    0.0082    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    2.3093   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -1.9254    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593    1.9178   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262   -2.2996    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635   -1.6072   -1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482    1.0060    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7182   -1.3168   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028    1.2971    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379    0.1354   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    0.4167    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  2  0  0  0  0
  6 18  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87250

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.45
3 -0.57
4 0.09
5 -0.15
6 -0.15
7 0.08
8 0.63
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 acceptor
6 4 5 6 9 10 11 rings
6 7 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000154D200000001

> <PUBCHEM_MMFF94_ENERGY>
52.3145

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 16370443380255319691
11401426 45 18408037416342730791
11471102 20 18333449867824865620
12107183 9 17481719554314350283
12236239 1 18201719561127710455
12251169 10 18343304760015568692
12670546 56 18131347514146732201
12815109 37 18260827094423710358
13167823 11 18201719569818092871
13675066 3 17967255312459663253
13760787 5 18113903783868292724
14004511 7 18413394232867073785
14251717 144 18410009944550974590
14386348 63 17095527292069178675
15375358 24 17530683229439352683
17834072 33 18130786797618301260
18186145 218 15502375659764598165
19026448 5 18131071549665575761
19050596 39 18272654557993623048
19489759 90 16989125340289206211
200 152 18341607122668060917
20279233 1 17240203239797088107
20645477 70 18187078430033168946
21267235 1 18411708685478217630
22094290 60 13767925728392829447
22646028 1 18272368689407747767
23175994 123 17167584895224704989
23402539 116 17418088811430057821
23557571 272 15985115084873004065
23559900 14 17846491577766597736
26918003 58 17967254199693738905
2871803 45 17749385928227888930
300161 21 18130782348053197227
42 15 18335424560253183625
4214541 1 18272652342217824609
474 4 18194960983654105104
4990 188 12468354626953380250
5104073 3 18339923821873954210
542803 24 17846501438974559745
573450 72 17917709089450410987
67856867 119 18059004124358337088
69090 78 18409165528036768907
9971528 1 18409728474254346620
9981440 41 17332233707182730393

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
10.7
1.26
0.93
1.1
0.02
0.01
-0.88
1.08
0.39
-0.11
-0.68
0.1
-0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
676.076

> <PUBCHEM_SHAPE_VOLUME>
168.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM019670: Phenylparaben

Structure for CHEM019670: Phenylparaben