ECMDB: Showing structure for #

1002
  -OEChem-09292107353D

21 22  0     1  0  0  0  0  0999 V2000
    1.0500    2.3336   -0.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533   -1.4673    0.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -1.1240   -0.4644 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.6454    0.3367 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -0.0035   -0.9039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8125   -0.0716   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    1.1543   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017   -0.7294    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   -0.5863   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895    0.3799    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394   -0.6495   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914    0.3166    1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164   -0.1981    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230    0.0567   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631   -2.0925   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    1.2095    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338   -0.9426   -2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152    0.7683    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374   -1.0509   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    0.6636    2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -0.2487    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1002

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
15 0.37
16 0.37
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
3 -0.73
4 -0.49
5 0.5
6 -0.14
7 0.57
8 0.69
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
5 3 4 5 7 8 rings
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
000003EA00000001

> <PUBCHEM_MMFF94_ENERGY>
29.7779

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.517

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410290311447033558
10857977 72 15913047655412546323
12202030 40 17168722928097498331
12251169 10 17846494803466527658
12696612 119 18342747316168185349
12932764 1 18334585676057619637
13296909 8 17346024576639246569
13538477 17 17774440606874227695
13764800 53 15482410693700453955
13839132 238 15266796402952243561
14144814 61 18272654558130779511
15775835 57 17632021934885206281
16945 1 18335982064066773932
20201158 50 17313101921412204250
20279233 1 17022897982065382915
20361792 2 18335420127941925318
20559304 39 17846789524021976929
20671657 53 16371576878049356646
20711985 344 17170097154397360004
20715346 28 17023186088693125061
20871998 22 18268996371687826662
21524375 3 17695070289749390204
22445834 79 18130227060195279579
23557571 272 14764350491696413757
2748010 2 17482009842869666709
3248919 1 17846786221492871919
369184 2 18408888460107564235
57812782 119 17749382702522716275
7364860 26 15625117312411644751
77492 1 18131634521072702189
81228 2 17827917317728461140

> <PUBCHEM_SHAPE_MULTIPOLES>
245.83
5.23
1.4
1.16
0.52
0.47
-0.1
-1.34
-1.28
-0.93
0.17
0.42
0
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
533.345

> <PUBCHEM_SHAPE_VOLUME>
135.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xae0db1d8>