ContaminantDB: Showing structure for CHEM045572: 4-(2-naphthyl)-1,3-thiazol-2-amine

673702
  -OEChem-10101916323D

26 28  0     0  0  0  0  0  0999 V2000
    4.3718    0.7952   -0.4514 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -0.8665    0.3084 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -1.6870    0.4235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296   -0.5500   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039    0.7215    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    0.4454    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -0.6711   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    1.8344    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    1.6957    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158    0.3042   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700   -1.6628   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016    0.8427    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9567   -1.5239   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214   -0.2735    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394    1.3181   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399   -0.7224    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080   -1.6498   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838    2.8204    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285    2.5853    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509   -2.6500   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648    1.8104    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5954   -2.3926   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6011   -0.1661    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964    2.3098   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512   -1.5348    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853   -2.5975    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  2  0  0  0  0
  3 16  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
673702

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.08
10 0.17
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.11
16 0.46
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
3 -0.88
6 0.05
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 donor
3 2 3 16 cation
5 1 2 10 15 16 rings
6 4 5 11 12 13 14 rings
6 4 5 6 7 8 9 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>
000A47A600000001

> <PUBCHEM_MMFF94_ENERGY>
41.1289

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18413385449711954383
10465860 250 17846494820440551920
10616163 171 18340772644893411790
11046707 91 18342738533318559643
11132069 177 18342173366903654777
11769659 78 18409727378420234804
12032990 46 18411702123137136187
12107183 9 17761211016749322704
12236239 1 18259705596673716820
13167823 11 18407759235579770306
13288520 33 18341333310240105966
13690532 89 18408603651750974185
13760787 5 18335142007603730573
13862211 1 18343016718783325631
14115302 16 17967822694471148631
15196674 1 18410856568229724165
15242433 33 18408606984624484007
15375462 189 18334575741560958747
15442244 35 18410294692181988448
15536298 74 18342738571910371128
16945 1 18201167585290614017
17804303 29 18202003256919050361
17834072 33 18335706057274449644
17862501 102 18336261254490161314
1813 80 17676778573891247646
18186145 218 17095518521714214088
19050596 39 18411418401787054234
19422 9 18409169921772137572
200 152 18410291423553289345
20281475 54 18411698828717904533
20510252 161 18059297560882179761
20645477 70 18334575729066816846
21267235 1 18410302414454091379
221490 88 18118410771892407369
22485316 2 18411698815669576284
2255824 54 17967255308549629450
22646028 1 18408322185580449954
22646028 28 18410011035461975322
2297311 6 18059870449764184380
23366157 5 18117553157250390088
23402539 116 18201993309985809093
23463225 33 18411139138428376701
23557571 272 17774453689355543908
23559900 14 18341889706221399512
3004659 81 18333450920165823118
335352 9 18339360769342698061
42 15 18411136918209943834
4214541 1 18410293579648256820
465052 167 18198348540672659063
474 4 17532942816688778508
4921388 177 16153997957796567747
5104073 3 18412546517649161040
5374978 207 18342171181134611976
559249 180 18190453866247675802
57096353 35 18335145344719460476
573450 72 18411976931944834555
633830 44 16805325487274078925
67856867 119 18335416928814210496
7364860 26 18127410283251374568
76465 3 18129933602760862951
77779 3 18408887351642057028
8809292 202 18335703888041924899
9709674 26 18410864247932546958

> <PUBCHEM_SHAPE_MULTIPOLES>
323.16
9.39
1.84
0.68
3.56
0.01
-0.02
-2.87
-0.1
-0.09
0.08
0.13
0.02
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.845

> <PUBCHEM_SHAPE_VOLUME>
176.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045572: 4-(2-naphthyl)-1,3-thiazol-2-amine

Structure for CHEM045572: 4-(2-naphthyl)-1,3-thiazol-2-amine