ContaminantDB: Showing structure for CHEM010761: Phenyl Chloroformate

15891
  -OEChem-10091910073D

15 15  0     0  0  0  0  0  0999 V2000
    3.7735    0.0000   -0.3069 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1791    0.0003   -0.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637   -0.0002    1.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    0.0002   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009    1.2081   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004   -1.2080   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    1.2079    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -1.2081    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -0.0002    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    0.0000    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846    2.1528   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838   -2.1525   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649    2.1483    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643   -2.1488    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574   -0.0005    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15891

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
17
3
11
13
10
2
5
9
7
12
18
4
15
6
8
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.21
10 0.93
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.23
3 -0.57
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00003E1300000001

> <PUBCHEM_MMFF94_ENERGY>
29.225

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342172306220741009
11062470 55 14129058118737559900
12932764 1 17603860100829577756
13024252 1 14851604371464570357
14325111 11 18411984624500267380
16945 1 18410571790802945079
20645464 45 17846503620802115471
20653085 51 15410889656656492617
20871998 184 18271813479101938959
21040471 1 18266748974109799901
23235685 24 18342174423444633989
23552423 10 17825111668875404301
369184 2 18411692193019780019
5084963 1 17988926690600290555
75552 356 18408324410236346263

> <PUBCHEM_SHAPE_MULTIPOLES>
195.93
4.97
1.22
0.87
3.81
0
-0.16
0
-0.28
-0.88
0.06
0.33
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.561

> <PUBCHEM_SHAPE_VOLUME>
113

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010761: Phenyl Chloroformate

Structure for CHEM010761: Phenyl Chloroformate