ContaminantDB: Showing structure for CHEM013570: Benzoyl chloride, 3,5-dimethyl-

81088
  -OEChem-10101916023D

20 20  0     0  0  0  0  0  0999 V2000
   -3.2396    1.1825    0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852   -1.3843   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601   -1.1165    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    1.2893    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    0.1507    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348   -0.1067    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -1.2451    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    1.1605    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218   -2.3339    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606    2.6443   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828   -0.2409   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    0.2503    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -2.2399    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464    2.0687    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883   -2.1363   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -2.6679    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -3.1496   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782    2.6163   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871    3.3380   -0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031    3.0390    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81088

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.21
10 0.14
11 0.69
12 0.15
13 0.15
14 0.15
2 -0.57
3 -0.14
4 -0.14
5 -0.15
6 0.09
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00013CC000000001

> <PUBCHEM_MMFF94_ENERGY>
29.09

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18266741470654208292
10130415 120 18118121372764533995
12423570 1 10846359505885145910
13380535 21 18336278911137683637
13380535 76 18120086449288544898
14325111 11 18266458896060627937
14648413 74 18408887330272813153
15442244 35 18268712701829671449
16945 1 18410575123360008582
17990270 104 18410009931407564443
193761 8 18338516451248586951
19973954 147 18410293622977594969
20645477 70 18410848906757810791
20711985 344 17407421138652261982
20871998 22 18054512409105901950
21040471 1 17834394897156993540
21130352 189 18193553372409680645
21501502 16 18410854382566111237
21524375 3 17911521218266207544
23402655 69 18341318999873650581
23552423 10 18410294743742396263
241688 4 18050288068314869000
2748010 2 18410291393514918191
305870 269 18267015231817245576
3071541 12 18411423925183977844
3071541 158 18261395490490784284
63268167 104 18410581643199654361
7364860 26 18341894103967002736
81228 2 17619357506827601386

> <PUBCHEM_SHAPE_MULTIPOLES>
222.38
4.2
2.56
0.61
3.09
0.78
0
-0.5
0
-1.77
0
-0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
451.515

> <PUBCHEM_SHAPE_VOLUME>
130.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013570: Benzoyl chloride, 3,5-dimethyl-

Structure for CHEM013570: Benzoyl chloride, 3,5-dimethyl-