ContaminantDB: Showing structure for CHEM060361: 4-(4-Chlorophenoxy)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

2821100
  -OEChem-09192607483D

35 37  0     0  0  0  0  0  0999 V2000
   -5.4442   -1.5153    1.4432 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579    0.3023   -1.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191    3.7055   -1.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4109   -1.3260    0.4266 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -2.3640   -0.2094 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0015    1.0066    0.9188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162    3.0636    0.8031 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347   -0.4890   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -0.1787    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -1.8494   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918    0.5259   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    1.7797   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793   -2.7099   -1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    1.9554    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6889   -1.5056    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6934   -0.1184   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    2.8981   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -0.3256    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -0.3416   -1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -0.7579    1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141   -0.7738   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0124   -0.9820    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498   -2.2086   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562   -3.6511   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054   -2.9542   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042    2.9237    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818   -2.2855    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170   -1.8056    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064   -0.5725    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161   -0.1715    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596   -0.1815   -2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344   -0.9169    2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9125   -0.9445   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    2.4398    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    3.8273    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 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 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2821100

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
6
12
2
8
1
10
17
15
16
7
13
14
5
9
3
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.11
11 0.08
12 0.09
13 0.18
14 0.16
15 0.26
16 0.08
17 0.54
18 -0.15
19 -0.15
2 -0.17
20 -0.15
21 -0.15
22 0.18
26 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.37
35 0.37
4 0.31
5 -0.71
6 -0.57
7 -0.8
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 7 donor
3 4 6 9 cation
5 4 5 8 9 10 rings
6 16 18 19 20 21 22 rings
6 6 8 9 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
002B0BEC00000004

> <PUBCHEM_MMFF94_ENERGY>
67.1158

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.707

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 17836923774122866344
11471102 22 18412539920742995222
11582403 64 15880593478180948477
11640471 11 17416978407443147529
11796584 16 17096632219851733962
12236239 1 17346598620725392807
12363563 72 18260272927599522203
12422481 6 17770534983323495897
12507560 14 18340771528528475043
12553582 1 18342182158633463071
12633257 1 18337680801390776499
12824470 246 17532082800689316706
13134695 92 18335132137362793629
13965767 371 17059232353560515859
14341114 328 16486968535492298178
14790565 3 17833266798333183036
14866123 147 17686899415269052251
14955137 171 18120664784115910000
15422964 175 18338526252659505039
16945 1 18191302886687261068
17357779 13 18268134392804077148
1813 80 18271541813888197526
20600515 1 17749117664043112367
20739085 24 18340498836374938200
21041028 32 18412266120994402321
22182313 1 17700122215583386566
2255824 54 18124326149040449069
23184049 59 18343016726602860487
23526113 38 18042662023284656485
23558518 356 17834105351683805860
23559900 14 17240475918591248822
2748010 2 17769925789161603718
31174 14 18189059870603675527
3286 77 18187935023096000983
3383291 50 15962600041975292479
3729539 64 17682150946993411396
6443956 14 18335990813432113887
77492 1 17346031289963209167
81228 2 18048323249399582045
8272917 22 18268163122346605001
9709674 26 17838326385692035614

> <PUBCHEM_SHAPE_MULTIPOLES>
422.96
7.87
3.37
1.38
5.91
2.69
0.03
-5.82
-3.83
-1.96
0.58
0.75
-0.32
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
924.291

> <PUBCHEM_SHAPE_VOLUME>
232.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060361: 4-(4-Chlorophenoxy)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

Structure for CHEM060361: 4-(4-Chlorophenoxy)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide