ContaminantDB: Showing structure for CHEM019370: 1-(2,6-Dichlorophenyl)-2-indolinone

27211
  -OEChem-10091914053D

27 29  0     0  0  0  0  0  0999 V2000
   -1.1319    0.3583    2.7102 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232   -0.1903   -2.7235 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619    2.8800   -0.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1060    0.5335   -0.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -0.2763    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895    0.5484    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822    1.9775   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.8966   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277    0.0495   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121   -1.6553    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.0346    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054   -2.1876    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286   -1.3491    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988   -0.0714    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954   -0.3133   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102   -0.5450    1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065   -0.7870   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640   -0.9028    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869    2.5602    0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    2.4173   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -2.3186    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416    0.6865    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -3.2655    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239   -1.7824    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369   -0.6415    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305   -1.0707   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849   -1.2718    0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27211

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 0.18
16 -0.15
17 -0.15
18 -0.15
2 -0.18
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.29
5 0.12
6 -0.14
7 0.2
8 0.57
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
5 4 5 6 7 8 rings
6 5 6 10 11 12 13 rings
6 9 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00006A4B00000001

> <PUBCHEM_MMFF94_ENERGY>
74.1043

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.382

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17486736832347229697
11582403 64 16239769876253189405
12202030 40 17386871545417489987
12236239 1 17846502564461745515
12553582 1 18411420583773242166
13140716 1 18121776390629535056
13538477 17 17345752031100049887
13581323 91 16630809910733646367
14787075 74 16478790587000414864
14817 1 10860642866273262553
15375462 189 17774720969354363723
15375462 478 17917999369025559011
16945 1 18337953505589925076
1813 80 18200891577917833718
19765921 60 17124515044447523225
200 152 18343577452074484731
20361792 2 18341324535279009534
20645477 70 18262789774224315967
22112679 90 17418093268914995109
2255824 54 18269278044079935100
232386 152 16845285102971331543
23526113 38 17749100097737492048
23559900 14 16298379167910094090
23598291 2 18059582441725582557
23728640 28 16534812319328202594
2748010 2 18195237820429457356
3286 77 18188212112620815679
474 4 17699556258694188688
77492 1 17846503681137340277
81228 2 18043244635456414484
84936 31 17752499916460739844
90316 7 16630530613621788683

> <PUBCHEM_SHAPE_MULTIPOLES>
363.32
6.05
2.05
1.86
0.65
0.85
0
-2.84
0.63
1.4
-0.2
-1.75
0.04
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
784.758

> <PUBCHEM_SHAPE_VOLUME>
202.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM019370: 1-(2,6-Dichlorophenyl)-2-indolinone

Structure for CHEM019370: 1-(2,6-Dichlorophenyl)-2-indolinone