ContaminantDB: Showing structure for CHEM045161: 3-methyl-1-p-tolyl-5-pyrazolone

66591
  -OEChem-10101916113D

26 27  0     0  0  0  0  0  0999 V2000
    1.2196   -2.3358    0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -0.0123    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    1.0825   -0.1802 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920   -0.8092    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    0.6588   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    0.0606   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463   -1.2087    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    1.2265    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -1.0309   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    0.2082   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738    1.5309   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    1.3001    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -0.9573   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7295    0.2865   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   -1.2999   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947   -1.0061    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    2.0883    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -1.9415   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    2.5674   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741    1.1849   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738    1.4764    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743    2.2123    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762   -1.8114   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309   -0.0641    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0702    1.3138   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1514   -0.3260   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66591

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.14
11 0.06
12 -0.15
13 -0.15
14 0.14
17 0.15
18 0.15
2 -0.11
22 0.15
23 0.15
3 -0.51
4 0.12
5 0.33
6 0.12
7 0.57
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
5 2 3 4 5 7 rings
6 6 8 9 10 12 13 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>
0001041F00000001

> <PUBCHEM_MMFF94_ENERGY>
43.628

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335698295641161981
10980938 120 18409167671288434832
11471102 20 18409162203684238813
12346645 44 18410292536266369092
13221675 6 18343301470239476951
13380535 76 18407760352250291818
13760787 5 18342172237986554557
14144814 61 18411982421055534913
14325111 11 18411700971711568808
14897335 6 18411135848662762910
15196674 1 18411418422982328751
15279307 12 18413106164820658455
15342168 16 17823144595381680644
15442244 35 18051975818436813994
15536298 74 18343302539939580286
15669948 3 17988915700037677151
15775835 57 18341898506150290564
16945 1 18341038683952118115
170605 34 18335422361414589914
18186145 218 18260827094460705278
19026448 4 17458345200513596813
19422 9 18272935981451948451
200 152 18342730806746286253
20279233 1 16370447743646667553
20510252 161 17845940624094963473
20559304 39 18341046307455895082
20645477 70 18339640036521667127
21267235 1 18340214002739076798
21501502 16 18269556031421752209
21524375 3 18410011078801804544
2255824 54 18261395499408006562
22854114 111 18335703823300676752
23402539 116 18271518814644321316
23402655 69 18341608192489704565
23463225 33 18340485543683070759
23552423 10 18337951182139504315
23559900 14 18199743653081482746
2748010 2 17476071805579912986
3312278 4 18340207487653315099
449060 50 18261114088649635341
449060 62 18413390929794630001
474 4 18114186388405935092
4990 188 18060150829655999652
5104073 3 18410575084768652899
537710 114 18342739619987866913
57096353 35 18341608269403217453
7364860 26 18271246006727205350

> <PUBCHEM_SHAPE_MULTIPOLES>
272.28
7.49
1.73
0.67
1.26
0.42
0
-2.2
-0.45
-0.9
0.13
0.05
0.01
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
580.453

> <PUBCHEM_SHAPE_VOLUME>
153.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045161: 3-methyl-1-p-tolyl-5-pyrazolone

Structure for CHEM045161: 3-methyl-1-p-tolyl-5-pyrazolone