SynCED: Showing structure for CHEM010630: sec-Butyl Chloroformate

11829505
  -OEChem-10101916123D

17 16  0     1  0  0  0  0  0999 V2000
   -2.6246   -0.9673   -0.8336 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604   -0.4772   -0.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469    0.5182    1.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062    0.5286    0.1401 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1851    0.0441   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    1.8125   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879   -1.2612    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573   -0.1978    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341    0.6999    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   -0.1215   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    0.8098   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454    1.6303   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152    2.2430   -0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905    2.5736   -0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037   -2.0747    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -1.1530    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -1.5545    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  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
M  END
> <PUBCHEM_COMPOUND_CID>
11829505

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
8
2
10
7
6
5
12
11
3
9
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.21
2 -0.43
3 -0.57
4 0.28
8 0.93

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00B4810100000001

> <PUBCHEM_MMFF94_ENERGY>
10.9421

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15267060401891766287
12932741 1 16805886315703267731
20653091 64 18268153226277763928
20711985 344 17315903382940763484
21040471 1 17129331700035393273
23552423 10 18195245744164135447
23552449 11 18129933593764447352
29004967 10 17967543384463871264

> <PUBCHEM_SHAPE_MULTIPOLES>
154.77
3.81
1.47
0.91
0.3
0.42
-0.09
-1.86
0.3
-0.46
0.21
0.41
0.06
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
274.211

> <PUBCHEM_SHAPE_VOLUME>
101.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM010630: sec-Butyl Chloroformate

Structure for CHEM010630: sec-Butyl Chloroformate