Showing structure for FDB029366 (p-Methylhippuric acid)

97479
  -OEChem-09042100463D

25 25  0     0  0  0  0  0  0999 V2000
   -1.0390    1.7456    0.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7984    0.2771   -0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947   -0.9147   -1.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -0.5297    0.6591 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    0.2952    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713   -0.2370   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568    1.2224   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433   -0.8980    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043    0.9562   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908   -1.1641    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    0.5731    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   -0.4176    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120   -0.5214   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169   -0.3872   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334    2.1564   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807   -1.6327    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025    1.6866   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -2.0933    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -1.4691    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    0.5031    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2305   -1.2861    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920   -1.5979   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422   -0.0599   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259   -0.1325    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2603    0.2839   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  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>
97479

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
2
7
5
3
10
8
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.15
11 0.54
12 0.36
13 0.14
14 0.66
15 0.15
16 0.15
17 0.15
18 0.15
19 0.37
2 -0.65
25 0.5
3 -0.57
4 -0.73
5 0.09
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 2 3 14 anion
6 5 6 7 8 9 10 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>
2

> <PUBCHEM_CONFORMER_ID>
00017CC700000001

> <PUBCHEM_MMFF94_ENERGY>
31.9021

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 17561365084369826607
11401426 45 18334293188874439144
11471102 20 18187367644809433124
12251169 10 10952046758085398009
12500047 106 15647058200388405882
12815109 37 18202560674548249999
12916748 109 12829490320291627847
14576447 43 18410570704092277950
14911166 2 18113904861994787002
14943859 89 14129058114637790985
14993402 34 18408328782940529390
17834072 8 18410005504024191861
18186145 218 17530678835909426329
18915474 69 18201717400759284390
200 152 18411136930952394960
20645477 56 15502378932772192723
20645477 70 17895193260172232322
20671657 53 18334297548108235868
21119208 17 18408324388661373990
22485316 2 17632857529304412142
23402539 116 18342176648532884564
23402655 69 18260544481233362637
23557571 272 17203333265001686128
23559900 14 18262241122939631560
25 1 17385437709187743299
2748010 2 17829347009356523434
42 15 12823298996048456163
449060 50 10015862068294187730
57096353 35 18336560373340288516
603831 33 18410569557240882562

> <PUBCHEM_SHAPE_MULTIPOLES>
265.52
8.66
1.27
0.98
2.58
0.25
0.16
-1.38
2.6
-0.46
-0.11
0.58
-0.09
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
548.953

> <PUBCHEM_SHAPE_VOLUME>
151.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI