ContaminantDB: Showing structure for CHEM064848: 1-(4-Chlorophenyl)-1,3-dimethylurea

83593
  -OEChem-09222619503D

24 24  0     0  0  0  0  0  0999 V2000
   -4.6195   -0.7290   -0.0624 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8877   -1.2380    0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    0.7448   -0.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -0.0230   -0.3713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061    0.3828   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -0.8908   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167    1.3362    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    2.1378   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -0.2506    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881   -1.2389   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674    0.9882    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532   -0.2994   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285   -0.9202   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -1.6322   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    2.3408    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    2.4391   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    2.2840   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965    2.7870    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751   -2.2436   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    1.7293    0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    0.6798   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401   -0.3921   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2762   -1.7846   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999   -1.2535    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 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
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83593

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 0.3
14 0.15
15 0.15
19 0.15
2 -0.57
20 0.15
21 0.37
3 -0.48
4 -0.73
5 0.12
6 -0.15
7 -0.15
8 0.3
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 4 donor
6 5 6 7 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0001468900000001

> <PUBCHEM_MMFF94_ENERGY>
46.1013

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18343301504831291601
10465860 71 18270138858800350468
12032990 46 18413111658062315175
12932764 1 17531513369561459071
13221675 6 18409449189077804762
13581323 91 17704071793628816671
13690532 89 18411981355893134967
14144814 61 18410853235377333123
14325111 11 18412263965052603913
14993402 34 18409165489313127759
15375462 189 18260832549095395808
15536298 74 18271243927915515768
16945 1 18337099116609914563
17804303 29 18130790036044721976
18186145 218 17968084374465681967
19422 9 18409455756462381126
200 152 18342734131124813383
20510252 161 17917994940898615377
20645477 70 18338232773407360375
21267235 1 18411428305770973430
22445834 79 18335980896015166955
23402539 116 17703783709430810125
23463225 33 18412263943482523181
23552423 10 18263640834826081589
23559900 14 18059851741176676368
2748010 2 18120654900968478211
7364860 26 18200311164327219192

> <PUBCHEM_SHAPE_MULTIPOLES>
253.57
7.26
1.65
0.72
0.76
0.64
0.04
-2.75
-0.28
0.32
-0.05
0.08
-0.06
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
511.016

> <PUBCHEM_SHAPE_VOLUME>
150.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM064848: 1-(4-Chlorophenyl)-1,3-dimethylurea

Structure for CHEM064848: 1-(4-Chlorophenyl)-1,3-dimethylurea