ContaminantDB: Showing structure for CHEM061282: 4-(4-Chlorophenyl)pyrimidine-2-thiol

2735805
  -OEChem-09192622123D

21 22  0     0  0  0  0  0  0999 V2000
    5.1115    0.3927   -0.0043 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909    2.1454    0.0156 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295    0.7693    0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232   -0.5387   -0.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   -0.1685    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -0.3509    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.0628   -1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322   -0.1007    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842   -1.5695   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.1107   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    0.0727    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    0.1784   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    0.7039    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -1.5821   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -0.1128   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.1806    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819    1.6815    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   -2.5020   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304    0.1918   -2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457    0.1239    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200   -2.5828   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2735805

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 0.65
14 0.38
15 0.15
16 0.15
17 0.37
18 0.15
19 0.15
2 -0.38
20 0.15
21 0.06
3 -0.54
4 -0.66
5 0.03
6 0.08
7 -0.15
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
1 4 acceptor
6 3 4 6 9 13 14 rings
6 5 7 8 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>
3

> <PUBCHEM_CONFORMER_ID>
0029BEBD00000001

> <PUBCHEM_MMFF94_ENERGY>
37.519

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.378

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18131346440336356009
11471102 20 15985105219601961552
12236239 1 17748824133135263011
124424 183 17775564221932334626
12500047 106 18343298167320189534
12932764 1 17775563156495810087
13760787 5 16008748013997408142
14144814 61 17603581937024647867
14252887 29 15430033224023048840
15219456 202 17847066566539801238
15309172 13 15647054867171978571
15775835 57 18187083919001061489
16945 1 18410855503647813287
1741750 31 18341052892020671873
18186145 218 17703799080596392939
19026448 4 18202004343688077574
19026448 5 18187362147335709834
19422 9 17822010921288496178
200 152 16226040137170560787
20201158 50 17203897361589938886
20279233 1 17704076204549855710
20510252 161 18343306963871907569
20645477 56 18341616992962063881
20645477 70 16558477378917578942
22926399 65 18341613685394231857
23402539 116 18343013385223857924
23402655 69 15410619129577981673
23557571 272 18272937141109007581
23559900 14 18202006474239990846
3268164 11 18271794740591786117
474 4 17024881600290824092
573450 72 18334284371185475738
77492 1 17676486163605897891

> <PUBCHEM_SHAPE_MULTIPOLES>
283.87
8.48
1.48
1.04
3.04
0.17
0
2.79
0
-2.41
0
0.84
0.02
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
590.187

> <PUBCHEM_SHAPE_VOLUME>
163.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM061282: 4-(4-Chlorophenyl)pyrimidine-2-thiol

Structure for CHEM061282: 4-(4-Chlorophenyl)pyrimidine-2-thiol