ContaminantDB: Showing structure for CHEM044734: 1,2,3,6,-tetrahydro-N-(2-hydroxyethyl)phthalimide

85851
  -OEChem-10101915563D

27 28  0     1  0  0  0  0  0999 V2000
   -1.0372   -2.5091    0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    2.0488    0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322    1.4228   -1.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177   -0.1772    0.5594 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835   -1.1665    0.3920 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1083    0.1892    1.0955 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4232   -1.1782   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    1.0199    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -1.4125    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234    0.8490    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -0.1664   -1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670    0.8127   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488    0.0203    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    0.2472   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118   -1.9387    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029    0.0303    2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660   -1.0349   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149   -2.1768   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469    0.7633    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333    2.0871    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945   -0.2396   -2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    1.4982   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228    0.8923    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627   -0.8619    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450    0.3879   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -0.5936   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794    1.2397   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85851

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
4
11
12
9
8
7
13
1
14
5
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.57
11 -0.29
12 -0.29
13 0.3
14 0.28
2 -0.57
21 0.15
22 0.15
27 0.4
3 -0.68
4 -0.42
5 0.06
6 0.06
7 0.14
8 0.14
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
5 4 5 6 9 10 rings
6 5 6 7 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00014F5B00000002

> <PUBCHEM_MMFF94_ENERGY>
15.4757

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.628

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18129951065844466233
11086676 242 9367066709035780654
11206711 2 18128835048604728124
11769659 78 14549016567765810516
12138202 97 18338797926425822830
12423570 1 13367986697288431298
12491281 212 15575001649663715332
12524768 44 18131078168189073666
12897270 3 18129957740223494756
13299463 15 17845664654949509332
14128692 85 15123787379366216166
14761567 1 18269293304056637094
15207287 21 17845638314205311402
15775835 57 17240205438778243284
16945 1 18270977781682073594
17775402 16 18410291372130077133
18186145 218 18338802217124284965
18534176 82 18268446766033990758
20201158 50 17988656198229573662
20653085 51 17241346727689823542
22802520 49 18059032638804119602
23211744 25 18128546963620361224
23402539 116 18273214162679398940
23419403 2 11082331580411576771
23559900 14 18343026623404937632
2748010 2 17912928575974900408
305870 269 16443338750265793978
353137 74 18339933623084424360
5084963 1 17605016739669690746
528886 8 18059589017425838866
81228 2 17902520611739144443

> <PUBCHEM_SHAPE_MULTIPOLES>
265.52
4.09
1.85
1.37
0.65
0.43
-0.41
-0.99
-1.67
0.3
0.24
-0.05
-0.19
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
557.615

> <PUBCHEM_SHAPE_VOLUME>
149.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044734: 1,2,3,6,-tetrahydro-N-(2-hydroxyethyl)phthalimide

Structure for CHEM044734: 1,2,3,6,-tetrahydro-N-(2-hydroxyethyl)phthalimide