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3704751
  -OEChem-10081920253D

17 16  0     0  0  0  0  0  0999 V2000
    1.5811    0.0794    0.0014 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237    0.8235    1.2591 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5716   -0.9960   -0.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221    0.9031   -1.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341    0.1745    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -0.7867   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636   -0.5774    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450    0.3796   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    0.8107    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953    0.8457   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -1.4545    0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256   -1.3985   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282   -1.2237    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -1.2259   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282    1.0172   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5858   -0.1798   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336    1.0237    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  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 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
3704751

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
2
4
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 1.34
2 -0.82
3 -0.82
4 -0.82
6 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 8 hydrophobe
4 1 2 3 4 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
003887AF00000001

> <PUBCHEM_MMFF94_ENERGY>
5.5782

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.441

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15913323580896021147
12932741 1 17632021965229499919
12932764 1 18059861709468768047
14325111 11 18410856585842304911
14390081 3 18202560688024047721
170605 34 17096095829917632884
21040471 1 18339079422682119502
3248919 1 18114175389136815875
5084963 1 18335421244570060099
5460574 1 9223232944734631175

> <PUBCHEM_SHAPE_MULTIPOLES>
150.88
4.88
0.99
0.89
3.72
0.05
0.02
-0.12
-0.01
-0.31
-0.01
-0.45
-0.26
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
265.225

> <PUBCHEM_SHAPE_VOLUME>
99.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Showing structure for #

Structure for #<Compound:0xaf79c520>