ContaminantDB: Showing structure for CHEM061056: 1,1-Dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea

2731112
  -OEChem-09192618333D

27 27  0     0  0  0  0  0  0999 V2000
   -3.9590    0.0991   -1.5455 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286   -0.8364    0.0641 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355   -2.0665    0.6338 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606   -1.5707   -1.4585 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684    1.1900   -0.3969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376   -0.9004    0.5585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734    1.2554   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638    0.1751   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909    0.1099   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918    2.4641    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    1.3847    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085    0.0942   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    2.5291    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049   -1.0483   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673   -2.3026    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773   -0.5765    1.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -0.8359   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    2.0679   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129    3.3601    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    1.4555    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    3.4710    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264   -2.9373    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -2.5221   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8618   -2.5107    0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176   -0.9311    2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766    0.5015    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594   -1.0807    2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2731112

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
22
9
5
11
15
17
13
3
10
21
14
2
12
6
18
23
7
20
16
4
24
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.38
10 -0.15
11 -0.15
12 0.5
13 -0.15
14 1.16
15 0.3
16 0.3
17 0.15
18 0.37
19 0.15
2 -0.34
20 0.15
21 0.15
3 -0.34
4 -0.34
5 -0.55
6 -0.66
7 0.12
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 donor
6 7 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0029AC6800000001

> <PUBCHEM_MMFF94_ENERGY>
54.5681

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18186806859561954591
11471102 22 18340207508827633760
12363563 72 18341331076614681534
12553582 1 18339651014210103642
13296908 3 18261394494131951475
14115302 16 17895481323353955175
1420 336 17183059146479555355
15219456 202 18263357148136502661
15375358 24 18334844035188234913
16945 1 18261109604329537160
17990270 104 18263922296870580065
18186145 218 18042384899447563477
19049666 15 18260260863431896529
200 152 17846489370549033285
20201158 50 18335977610275332627
20279233 1 18261948639281207085
20645476 183 17252615394840721324
20645477 70 18271235114563230781
20871998 22 18130227039041865516
21069387 34 18059567006129767397
22721475 48 18408329881929807272
23526113 38 18264188362069076561
23557571 272 17096079320111099397
23559900 14 18260539001461455496
2748010 2 18261955266468453365
33824 294 17978508964220031043
5493415 88 18409447007418846432
576247 118 17769132027037908990
5902787 121 18335697230721030482
7364860 26 18200586016316594760
81228 2 17981048509589079456
8809292 202 18260829293383610515
9709674 26 18263914609385236703

> <PUBCHEM_SHAPE_MULTIPOLES>
301.34
6.04
2.55
1.23
2.04
0.18
-0.17
-2.38
1.16
-1.25
-0.24
1.03
-0.28
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
610.785

> <PUBCHEM_SHAPE_VOLUME>
180.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM061056: 1,1-Dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea

Structure for CHEM061056: 1,1-Dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea