SynCED: Showing structure for CHEM018033: 2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-amine

91697
  -OEChem-10091913063D

25 26  0     0  0  0  0  0  0999 V2000
    0.9420    1.0429    0.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120    2.3895    0.0202 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630    0.0151   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -1.3715    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194   -1.0041    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514    0.3740    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540    0.1570   -1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    0.2777    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327   -1.8234    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    0.9900    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927   -1.2230   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    0.1758   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -1.7760    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   -2.1016   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557   -0.5683   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    0.0127   -2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    1.1648   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504   -0.4621    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    1.2762    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    0.2532    2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -2.9037    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840   -1.8428   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129    0.6147   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853    2.9695    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272    2.8184   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91697

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.1
11 -0.15
12 -0.15
2 -0.9
21 0.15
22 0.15
23 0.15
24 0.4
25 0.4
3 0.28
4 0.14
5 -0.14
6 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0001663100000001

> <PUBCHEM_MMFF94_ENERGY>
46.3815

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.545

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18269264823838106891
11206711 2 18410575089232437717
12524768 44 18055357091517326055
12716758 59 18270125608393627646
12897270 3 18411703209447513479
12932764 1 18131636672825184006
14614273 12 18261945263400086901
15219456 202 17846780719845383298
15775835 57 18337961090518098129
16945 1 18410295830290098259
193761 8 18050284765538155283
20645464 45 17989481931277443178
20871998 184 18201156662856588095
21040471 1 18266179439639106832
22802520 49 18058465226263646534
2334 1 17834113422016512283
23402539 116 18200010967477081343
23552423 10 18187649042081580810
23559900 14 18057050100030026942
2748010 2 18122065308225445703
369184 2 18272363183117412034
5084963 1 18201731655760806330
53812653 8 18261968408857376148
7364860 26 18199463256210375538
8030462 33 18407760322053528486
81228 2 18411986875152931337

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
4.16
1.82
0.88
1.09
0.35
-0.16
0.14
0.02
-1.13
0.06
0.74
0.03
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
508.336

> <PUBCHEM_SHAPE_VOLUME>
133.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM018033: 2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-amine

Structure for CHEM018033: 2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-amine