ContaminantDB: Showing structure for CHEM059516: 2-Cyanopropan-2-yl benzenecarbodithioate

9964525
  -OEChem-09182616253D

25 25  0     0  0  0  0  0  0999 V2000
   -1.2274    0.4597    1.4592 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554   -2.4209    0.9773 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164   -1.3630   -0.9743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066    0.8152   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794    1.2843   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400    1.9157    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -0.3398    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365   -0.7970    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826   -0.4053   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -1.1000   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126    0.8367    0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615   -0.6688   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481    1.2679    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    0.5152   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    2.0955   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    0.4777   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990    1.6861   -2.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677    2.8422    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827    1.6103    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948    2.1574   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   -2.0124   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    1.4416    1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -1.2513   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    2.1860    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846    0.8509   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  3  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 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 10  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9964525

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
9
8
6
5
4
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.37
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.38
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.56
4 0.43
7 0.09
8 0.43
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 4 5 6 hydrophobe
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00980BED00000001

> <PUBCHEM_MMFF94_ENERGY>
47.412

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18114734954566649573
11031198 65 17971766479687404345
12138202 97 18261677085784718146
12932764 1 18262798458584819809
13705890 14 17561363980964008772
13764800 53 17386306319089378993
15375462 478 11170211855669560689
15775835 57 18335704875535950877
16945 1 18263926699127422283
17357779 13 17906444790472151271
18186145 218 18338797818977650836
18522851 268 17847061094682810173
18534176 82 18189903195642670642
200 152 17489591185991343630
20281407 28 10447934962085687120
20281475 54 9943811088527319432
20361792 2 14045737127653260137
20653085 51 18340211808105493953
20671657 1 17977095765334190937
21501502 16 18410007706799095378
21524375 3 17967812700034830266
21947302 44 18341891896617537376
22802520 49 18410303522671737330
23402539 116 18263348326078355150
23402655 69 18272940375388342432
23557571 272 17900551382266029290
23559900 14 18338807728601488902
25 1 18267032652082928088
2871803 45 18341601655644471231
3286 77 18341599430682320700
3323516 105 17845930835542371835
6333449 129 18187653547544141122
81228 2 17825963781522988739

> <PUBCHEM_SHAPE_MULTIPOLES>
290.83
5.76
2.02
1.3
1.06
0.7
-0.09
-1.54
1.77
-0.96
-0.24
-0.17
0.09
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.693

> <PUBCHEM_SHAPE_VOLUME>
174

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM059516: 2-Cyanopropan-2-yl benzenecarbodithioate

Structure for CHEM059516: 2-Cyanopropan-2-yl benzenecarbodithioate