ContaminantDB: Showing structure for CHEM045059: 2-Amino-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide

21911644
  -OEChem-10101916083D

27 28  0     0  0  0  0  0  0999 V2000
   -1.8070   -2.8006   -0.4340 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3075    0.8521   -0.8852 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665    1.2756   -1.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794   -0.2361    0.3021 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523   -0.9223    0.9140 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7322    0.0605   -0.1300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -0.1395    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940    1.0891    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339   -1.2580   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797    1.1992    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056    2.3065    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    0.4538   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9195   -1.1480   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424    0.0807   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    0.0927   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -0.8161    0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931   -0.0897    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.1172    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793    2.1501    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596    2.0767    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    2.8215   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278    3.0149    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5288   -2.0098   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6212    0.1666   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810   -1.4384    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4078   -0.4769    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1091    0.7154   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6 17  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21911644

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
4
14
9
10
6
1
15
2
16
8
11
5
3
12
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 -0.15
11 0.14
12 0.71
13 -0.15
14 -0.15
15 -0.05
16 0.08
17 0.46
18 0.37
19 0.15
2 -0.08
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
3 -0.57
4 -0.55
5 -0.57
6 -0.88
7 0.12
8 -0.14
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 donor
1 6 donor
3 5 6 17 cation
5 2 5 15 16 17 rings
6 7 8 9 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
7

> <PUBCHEM_CONFORMER_ID>
014E585C00000007

> <PUBCHEM_MMFF94_ENERGY>
51.5958

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18408602582842298115
10366900 7 17632853122736596866
10616163 171 18411702122942775902
11315181 36 18408042927081326608
11578080 2 17971444481542152541
12107183 9 17689152306046310640
12236239 1 18259704492888149369
12251169 10 18410011026935259860
12500047 106 18272366464493570519
13167823 11 18335139804053490026
13288520 33 18343303678000301759
13862211 1 18270679896279494287
15042514 8 18340491192151179583
15669948 3 18341613767162062863
17804303 29 18271806847582295201
17834072 33 18408888464492442844
1813 80 17313394370452349654
18186145 218 14707208842104242836
19489759 90 17917991659242719033
200 152 18261108586516954161
20279233 1 16845578620978272590
20281475 54 18334005074020973490
20510252 161 18059016073199791873
20645477 70 15574984036767570258
21033648 29 15984529015147330970
21267235 1 18336274517201666467
22646028 1 18260828198319904752
2297311 6 18059867163813528860
23402539 116 18202277005439486813
23557571 272 17846787277896921840
23559900 14 18272083946219790752
23728640 28 18341614858311063903
26918003 58 16153430545440794472
2838139 119 17168689827491787797
300161 21 18334287669757119560
34797466 226 17702679881308543988
4214541 1 18411700976191119968
474 4 17532662441144502844
5104073 3 18410576231424817512
559249 180 18262513693758294394
573450 72 18410286986899591139
58051976 100 18334296495577497831
67856867 119 18264207092379652756
9709674 26 18272658947498237734

> <PUBCHEM_SHAPE_MULTIPOLES>
334.76
9.87
2.02
0.9
8.19
0.57
0.07
0.56
-0.22
-2.02
-0.01
0.41
-0.11
-0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.237

> <PUBCHEM_SHAPE_VOLUME>
192.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045059: 2-Amino-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide

Structure for CHEM045059: 2-Amino-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide