ContaminantDB: Showing structure for CHEM060566: 4-Allyl-5-phenyl-4H-1,2,4-triazol-3-yl 5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl sulfide

2814611
  -OEChem-09192611043D

47 51  0     0  0  0  0  0  0999 V2000
   -5.0187    0.2497   -1.3461 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    0.7250    1.8756 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599    2.6162   -0.4829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    2.7203    0.9857 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480    0.4042    0.8066 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866    1.2350   -0.5941 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    1.1203   -1.2458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196   -1.8881    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436   -3.2868    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141   -0.8236    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527   -3.5152   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5760   -2.5110   -1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1688   -1.1290   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968    0.5912    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857    1.2803   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065    1.3766    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435    3.2518    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903    0.8030    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611    0.6209   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -0.1348    2.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    0.3368   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469   -1.6271    2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188    1.3154   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278   -0.9170   -1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    1.0403   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4716   -1.1922   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4390   -0.2135   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005   -2.4486    2.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -1.8717    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269   -1.7181    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -4.0463    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -3.4077    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455   -4.5355   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633   -3.4199   -1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4744   -2.7951   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254   -2.5517   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3255    4.3326    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975    0.2014    2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670    0.3042    2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    2.2975   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857   -1.6901   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -2.0636    2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8159    1.8022   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649   -2.1684   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4853   -0.4278   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -3.5229    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161   -2.0689    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  2  0  0  0  0
  4 16  2  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 37  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 28  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2814611

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
53
21
51
37
20
15
33
27
3
35
43
13
19
25
46
18
41
38
40
17
31
44
2
14
24
45
36
49
7
47
5
11
50
16
10
26
34
28
9
23
22
32
8
30
12
39
52
29
6
48
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.08
10 -0.18
12 0.18
13 -0.14
15 0.3
16 0.41
17 0.47
18 0.24
19 0.13
2 -0.16
20 0.39
21 0.05
22 -0.29
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.3
3 -0.57
37 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 0.05
6 -0.34
7 -0.34
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 28 hydrophobe
1 4 acceptor
3 3 4 17 cation
3 5 6 18 cation
3 5 7 19 cation
5 1 10 13 14 15 rings
5 5 6 7 18 19 rings
6 21 23 24 25 26 27 rings
6 3 4 14 15 16 17 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
002AF29300000001

> <PUBCHEM_MMFF94_ENERGY>
57.0433

> <PUBCHEM_FEATURE_SELFOVERLAP>
53.479

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 14781276317976400294
11796584 16 18129947780421325390
12553582 1 18266453381887057835
12788726 201 18411978053590668937
13257819 101 14057006053077312078
13631057 29 18341896358782589710
13690498 29 18341613767204345479
13782708 43 16056054433390256748
14114206 34 18266157578719963479
14251740 79 18411142450286297475
14251757 5 18411982481438459927
14461889 52 18060129969442798408
14931854 50 18261940943143438055
15064986 266 18270978898373817301
15183329 4 18335421240554856286
15250474 111 18336538322873130866
15463212 79 18260267400256044169
15537594 2 18259706696591676195
19958102 18 18337105670724909639
20511986 3 18187351104705876844
20775438 99 16686795132125031159
21054139 6 18188204407734394786
21781051 124 18335416864795694819
21781055 127 17556298367549490513
21792934 111 10159695807791111831
22393880 68 18408881862789884312
23559900 14 18131345323581776344
25147074 1 18041267782453273306
4073 2 18341338838221725188
4169191 19 16445337809368345268
484985 159 17060068051391584043
57816373 69 17907287755751933938
59755656 520 17916597410560542225
633830 44 17313968375883601588
6823239 73 17917419952251927938
7495541 125 16773795913959650920
9862886 166 18273216421520713758

> <PUBCHEM_SHAPE_MULTIPOLES>
559.02
13.61
3.48
1.82
12.95
1.15
-0.8
1.57
7.33
-5.21
-0.29
1.29
0.68
-1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1209.135

> <PUBCHEM_SHAPE_VOLUME>
309.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060566: 4-Allyl-5-phenyl-4H-1,2,4-triazol-3-yl 5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl sulfide

Structure for CHEM060566: 4-Allyl-5-phenyl-4H-1,2,4-triazol-3-yl 5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl sulfide