ContaminantDB: Showing structure for CHEM044671: 4,6-dichloro-5-nitro-2-(propylthio)pyrimidine

22268924
  -OEChem-10101915553D

22 22  0     0  0  0  0  0  0999 V2000
    0.9155   -2.6861   -0.3371 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    2.4774    0.3433 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732    1.2974   -0.5069 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938   -0.8359    1.3184 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8173   -0.6532   -0.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811   -0.5929   -0.3836 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417    1.6862   -0.0837 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -0.5539    0.1672 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.9050    0.1452    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059   -0.1207    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003   -1.0377    0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866    0.7355   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441   -0.1077    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -0.9815   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    1.2278    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662    1.0363    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2057    0.3320   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081   -0.3026    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -1.0124   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4938   -1.9429    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4532   -1.2365    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7734   -0.8316    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  2  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  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
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
22268924

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.23
12 0.72
13 0.13
14 0.49
15 0.49
2 -0.18
3 -0.33
4 -0.52
5 -0.52
6 -0.62
7 -0.62
8 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 11 hydrophobe
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 acceptor
3 6 7 12 cation
6 6 7 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0153CBFC00000001

> <PUBCHEM_MMFF94_ENERGY>
31.7707

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.602

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18412260653532592101
12032990 46 18340488854923358692
13140716 1 18340196517979897530
13380536 305 18412826906463388180
13675066 3 17489584533145141345
14178342 30 18125999360645252617
14251717 144 18412826884909508263
14252887 29 17846504686217905063
16945 1 18268981012662963708
193761 8 18051405472934681396
200 152 18201992223643932725
20028762 73 18201996685767690567
20261772 1 18272368702709842511
20645477 70 18408882949659216327
20871998 22 18269560429426052423
21501502 16 18125990800954591086
21637258 2 16009295519026842202
22959321 4 18409166614964071129
2334 1 18195797694722097036
23402539 116 17168140109978676509
23557571 272 17313381185335150805
2748010 2 18337946908857957132
3286 77 18259980453100750997
33824 294 18409449211143497971
465052 167 18259989270779561611
8809292 202 18186806911164950187
9999458 23 18410014355281674630

> <PUBCHEM_SHAPE_MULTIPOLES>
289.6
8.82
2.31
0.81
12.44
0.17
0.08
1.59
1.8
-1.71
-0.06
-0.25
0.09
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
557.553

> <PUBCHEM_SHAPE_VOLUME>
182.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044671: 4,6-dichloro-5-nitro-2-(propylthio)pyrimidine

Structure for CHEM044671: 4,6-dichloro-5-nitro-2-(propylthio)pyrimidine