ContaminantDB: Showing structure for CHEM016323: 2-Hydrazino-4-(4-aminophenyl) thiazole

93098
  -OEChem-10091911273D

24 25  0     0  0  0  0  0  0999 V2000
   -2.9153    1.7327    0.2591 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446   -0.4981   -0.0425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -0.6743   -0.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199   -0.5969   -0.0823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   -1.9911   -0.4695 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    0.2247    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    0.5049    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    1.1848   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -1.0085    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -0.3213   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    0.9119   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492   -1.2814    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    1.7794    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    0.0332    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    2.1500   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -1.7711    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    1.6667   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106   -2.2455    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    2.7179    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146   -0.2300   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675   -1.4918    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0979   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735   -2.0235   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7066   -2.5027   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
93098

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.08
10 0.1
11 -0.15
12 -0.15
13 -0.11
14 0.46
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.4
21 0.4
22 0.4
23 0.36
24 0.36
3 -0.5
4 -0.9
5 -0.71
6 0.05
7 0.17
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
00016BAA00000001

> <PUBCHEM_MMFF94_ENERGY>
43.6967

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.023

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18413109454982040895
11046707 91 18343863333682275431
11769659 78 18408317770137765929
11806522 49 18408039632725171094
12032990 46 18412547643115143025
12932764 1 17531809034899313961
13760787 19 18336267838427067017
14144814 61 18336547118649206728
14325111 11 18408888416810036968
14576447 43 18335135414655176102
14965852 173 18410573946729042545
15375462 189 18411143554118935497
15442244 35 18047752594437926824
15536298 74 18412545431539671752
15757776 16 17967527961294366074
17834072 33 18409172125712956908
17862501 102 18334570227250289890
18186145 218 16588024632158249753
19026448 4 17561362842829401752
19050596 39 18409172095036282009
19422 9 18411423903350087972
200 152 18408318900004308623
20279233 1 15985100778136584581
20871998 184 18060136522908836039
21267235 1 18409177605474138771
21501502 16 18335704905574588529
21501925 9 18335412474521200416
221490 88 18117566334088195850
23402539 116 18410288103606905782
23402655 69 18187644648324580589
23463225 33 18336548213807721396
23557571 272 17917434181099063121
23559900 14 18341604932398673192
2871803 45 18334006224866525895
3312278 4 18340768143935970881
465052 167 18056764454318461343
4990 188 18272381828335192398
5104073 3 18411138026311689056
57096353 35 18334302010341776028
58051976 100 18409448059875894125
7364860 26 18341612689362986096
9709674 26 18409456868622125098

> <PUBCHEM_SHAPE_MULTIPOLES>
272.04
7.8
1.78
0.69
0.96
0.02
-0.01
2.35
0.58
-1.39
0.03
0.04
-0.01
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.727

> <PUBCHEM_SHAPE_VOLUME>
155.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016323: 2-Hydrazino-4-(4-aminophenyl) thiazole

Structure for CHEM016323: 2-Hydrazino-4-(4-aminophenyl) thiazole