ContaminantDB: Showing structure for CHEM016641: Clortermine

25223
  -OEChem-03112018243D

26 26  0     0  0  0  0  0  0999 V2000
   -0.3941   -2.5512   -0.2078 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    0.1387   -0.5878 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195    0.1842    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116    0.0805   -0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591    1.5096    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849   -0.9925    1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    0.1595   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -0.9828   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    1.4131   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249   -0.8698    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    1.5259    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301    0.3847    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548    0.8910   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -0.8272   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602    1.5719    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165    1.6196    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    2.3707    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -1.0038    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094   -0.9179    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072   -1.9536    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785    0.2280    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    0.9363   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652    2.3108   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921   -1.7494    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912    2.5025    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    0.4728    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25223

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 -0.15
12 -0.15
2 -0.99
21 0.36
22 0.36
23 0.15
24 0.15
25 0.15
26 0.15
3 0.27
4 0.14
7 -0.14
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 cation
1 2 donor
3 3 5 6 hydrophobe
6 7 8 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>
0000628700000001

> <PUBCHEM_MMFF94_ENERGY>
25.5445

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18408887373338614977
12932764 1 18409163316065067496
13024252 1 14490186116206498381
14325111 11 18409731724927190381
14648413 74 17988082309079027312
15076042 46 18263358105586895880
15775835 57 18335707113161223216
16945 1 18336819896211504878
19422 9 17894918408124307730
20510252 161 18272376381879116417
20645464 45 18130783481924615272
20653085 51 14692573225636225171
20871998 184 18270127953567461031
22445834 79 18040992912666732698
23388829 49 16832051608605129191
23463225 33 18115867404092649386
23552423 10 18042969972091587485
23559900 14 18272657827735002750
2748010 2 17974582290759748013
369184 2 18411411821902554833
5084963 1 17775565342512506499
53812653 166 18269844133585838961
54338 74 18122329435977103311
7364860 26 17982173318706006783
81228 2 18051966210653339275

> <PUBCHEM_SHAPE_MULTIPOLES>
243.84
4.49
2.02
0.94
0.93
0.85
-0.05
-0.98
-0.61
-0.48
-0.08
0.39
-0.01
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
488.359

> <PUBCHEM_SHAPE_VOLUME>
144.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016641: Clortermine

Structure for CHEM016641: Clortermine