ContaminantDB: Showing structure for CHEM016986: 2-Benzimidazolylurea

32346
  -OEChem-10091912063D

21 22  0     0  0  0  0  0  0999 V2000
    3.0354    1.4453   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    0.6895    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -1.4931    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -0.7650    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763   -0.3249   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    0.5796    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -0.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465   -0.5746    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596    1.5332    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -1.2585   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727    1.0515   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6418   -0.3191   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017    0.2284   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494    1.5546    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    2.5964    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -2.3213   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990    1.7581   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730   -0.6631   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084   -1.7343    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3032    0.2627   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211   -1.3289   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32346

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.69
14 0.27
15 0.15
16 0.15
17 0.15
18 0.15
19 0.37
2 0.03
20 0.37
21 0.37
3 -0.57
4 -0.49
5 -0.8
6 -0.15
7 0.23
8 0.25
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
00007E5A00000001

> <PUBCHEM_MMFF94_ENERGY>
25.0765

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.637

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412259540882984632
11132069 177 18412257346096446824
12032990 46 18411425032947722203
12932764 1 17385996248293939398
13024252 1 11674877797446235575
13380535 76 18411138013231782815
14144814 61 18408040697497258976
14325111 11 18410855451548815680
15219456 202 18058739004521916694
16945 1 18410855430606794115
17802600 8 18410849967150197096
18186145 218 18271250421673737876
200 152 17704348866348477487
20871998 184 18201162160741904623
23402539 116 18343011194674252157
23402655 69 18197764532853047997
23463225 33 18335137562127884818
23559900 14 18271242717019568454
2748010 2 18122069706556962431
5104073 3 18411138060465510712
6333449 129 18412543206524689613
69090 78 18201715171592175335
7364860 26 18195526987223739630

> <PUBCHEM_SHAPE_MULTIPOLES>
241.74
6.91
1.48
0.58
4.99
0.13
0
0.76
0
-0.55
0
-0.08
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
526.62

> <PUBCHEM_SHAPE_VOLUME>
132.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016986: 2-Benzimidazolylurea

Structure for CHEM016986: 2-Benzimidazolylurea