Showing structure for FDB000826 (2-(4-Methylphenyl)-2-propanol)

14529
  -OEChem-09042102163D

25 25  0     0  0  0  0  0  0999 V2000
    2.4468   -0.6023    1.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -0.0003    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526    0.0028    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    1.4037   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   -0.8439   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428    1.2114   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -1.2033    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372    0.0079   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376    1.2140   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420   -1.2007    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    0.0107   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924    1.3138   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.9508   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    2.0040    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887   -0.8309   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -0.4634   -2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104   -1.8997   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485    2.1775   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683   -2.1585    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    2.1616   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761   -2.1468    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -1.5247    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265   -0.8527    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229    0.9072    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019   -0.0198   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  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  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14529

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.15
11 0.14
18 0.15
19 0.15
2 0.42
20 0.15
21 0.15
22 0.4
3 -0.14
6 -0.15
7 -0.15
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 4 5 hydrophobe
6 3 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000038C100000001

> <PUBCHEM_MMFF94_ENERGY>
34.7915

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411985767172584045
10857977 72 18412819209628721233
12032990 46 18411147943654931639
12524768 44 18412548746737180372
12897270 3 18410297999158775717
12932764 1 17894911819322572893
14325111 11 18410856564309446165
15310529 11 16660362571596229743
15775835 57 18040998448985000452
16945 1 18410292467457273551
18186145 218 18335139769851994397
193761 8 17617659852400372981
19973954 147 18343026566536595756
20201158 50 18201443562339875430
20645476 183 17531260486013759103
20871998 184 18056766652808726343
21040471 1 18265895752643449460
23235685 24 18413386553265211861
23402539 116 18270666623795996773
23402655 69 18194945372339346325
23552423 10 18115028635533959644
2748010 2 18265900352806767543
29004967 10 16917348130042577586
3248919 1 18131630084313469529
369184 2 18040427806734524601
5084963 1 18059581230523406986
7364860 26 18412824677565252514
8030462 33 17749115460840719236

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.98
1.43
0.83
1.69
0.16
-0.01
0.13
0.16
-0.23
0.06
-0.53
-0.16
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
451.827

> <PUBCHEM_SHAPE_VOLUME>
130

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI