ContaminantDB: Showing structure for CHEM043369: Isopropyl 4-hydroxybenzoate

20161
  -OEChem-09292115343D

25 25  0     0  0  0  0  0  0999 V2000
    1.8312   -0.1682    0.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    1.9512   -0.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3382   -0.7999   -0.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803   -0.1842    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.3359    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724   -0.3002   -1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    0.4068    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205    0.8294    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905    1.3423    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828   -0.9342   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241    0.9368    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165   -1.3397   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371   -0.4042   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    0.7514    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -1.3693    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057   -1.2365    1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -2.2944    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898   -0.4162   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    0.5805   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -1.1632   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    2.3905    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -1.6835   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100    1.6752    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543   -2.3853   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090   -0.0244    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20161

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
9
5
3
7
6
8
2
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 0.08
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
3 -0.53
4 0.28
7 0.09
8 0.63
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00004EC100000001

> <PUBCHEM_MMFF94_ENERGY>
34.2379

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18271810154744088481
10465860 71 18268168529583973516
10751810 167 18261121759091967366
11543360 7 16226055543086382679
11769659 78 18411694409011966611
12032990 46 18339083791244075819
12932764 1 18040713671136423021
13581323 91 17418092130716837797
13690532 89 18409444778378441907
14115302 16 17676493864698836330
14144814 61 18410856546844610618
14252887 29 17846502521834066314
14325111 11 18412544318747457785
14993402 34 18260271845161937237
16945 1 18411984637369390341
17804303 29 18272652324742530392
19422 9 18113623352436688018
20201158 50 18202005421223994934
20279233 1 17489304161953816470
20645476 183 17896053172680541510
20645477 70 18341049726313328775
20671657 53 18408039615144778132
21501925 9 18342167895241952744
22485316 2 18335697217978488290
23402539 116 17917700293737151581
23463225 33 18336262323937258178
23552423 10 18190744334759141269
23559900 14 17987805099326341924
2748010 2 18122623018408494987
369184 2 14836404722453175957
449060 50 16917340459784777664
57812782 119 17489303075057941605
7364860 26 18129100211417370688
74978 22 18336266846205206091

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
6.96
1.54
0.84
0.93
0.3
-0.16
-2.54
0.06
-0.14
0.04
0.74
-0.1
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.736

> <PUBCHEM_SHAPE_VOLUME>
144.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043369: Isopropyl 4-hydroxybenzoate

Structure for CHEM043369: Isopropyl 4-hydroxybenzoate