ContaminantDB: Showing structure for CHEM042595: Desmethyl-pirimicarb

93139
  -OEChem-10101914363D

32 32  0     0  0  0  0  0  0999 V2000
   -1.1945   -0.4705    0.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    0.8705   -1.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035   -0.0227   -0.1787 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451    0.9057    0.3571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784    0.0620    0.0143 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219    2.2902    0.0988 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -1.4717    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363   -1.2469   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721   -0.3444    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -2.8359    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    0.9938    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -2.3887   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    0.2127   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891    0.7047   -0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765   -0.7237    1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530    3.4648    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -3.4694    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -2.8358    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.2965   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705   -2.0326   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933   -3.0837    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235   -2.9237   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126    2.3651   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.3832   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9399    1.2740   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424   -0.0657   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735   -1.1813    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553   -0.0663    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5256   -1.5144    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531    3.5929   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959    4.3491    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131    3.4310    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
93139

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
15
24
19
21
16
26
12
28
4
7
23
11
3
8
14
22
2
29
18
6
20
30
25
9
13
10
27
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 0.14
11 0.72
12 0.14
13 0.78
14 0.3
15 0.3
16 0.37
2 -0.57
23 0.4
3 -0.62
4 -0.62
5 -0.66
6 -0.87
7 -0.14
8 0.17
9 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 6 donor
4 3 4 6 11 cation
6 3 4 7 8 9 11 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>
3

> <PUBCHEM_CONFORMER_ID>
00016BD300000001

> <PUBCHEM_MMFF94_ENERGY>
49.1947

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18339359781346998548
10608611 8 18334010601554186549
11471102 20 18411133593799742295
116883 192 17189530871983539239
12654215 9 18262231110595345998
13134695 92 18339353055285691094
13140716 1 18123466348454406264
13380536 305 18411702092967103894
14250199 8 18412822482541636741
14251717 144 18412258424360136927
15219456 202 18333733528839690219
16945 1 18412828010185554594
17134986 127 18193561301199241412
18175812 5 18186522098924693447
18186145 218 18272379710330863041
193761 8 18123470742111289890
19422 9 17918555730726151007
20201158 50 18263083210859278939
20339313 130 18271249305056152386
20606313 2 18411134701990988382
20645477 70 18341324514295010991
20671657 1 18341336690284467820
20671657 53 18198910201497308534
21041028 32 18270122284089193872
21501502 16 18196366155134714478
21524375 3 18048587424490487656
21639500 275 18340763827398866693
221490 88 18409455812065503563
2255824 54 18342455937054990310
22892500 29 18336538339941671869
22943178 12 18187083975262689899
23557571 272 17458061590990887925
25 1 18339644550505830228
2748010 2 18189907576451270563
3060560 45 18340760451444095063
3286 77 18334577910503742215
458136 41 18194420002162529456
495365 180 18339903975384180825
6049 1 18114187419419385293
7364860 26 18412543219304291284
77492 1 17346604062570152875
81228 2 17259890833079611944
84936 182 18059854025282276433

> <PUBCHEM_SHAPE_MULTIPOLES>
297.61
6.38
3.13
0.86
7.05
1.46
0.03
-0.09
0.51
-3.68
-0.22
0.64
0
0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
605.623

> <PUBCHEM_SHAPE_VOLUME>
173.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042595: Desmethyl-pirimicarb

Structure for CHEM042595: Desmethyl-pirimicarb