Cannabis Compound Database: Showing structure for CDB005069 (3-Hydroxy-3-phenylpropanoic acid)

6950815
  -OEChem-12282219223D

22 22  0     1  0  0  0  0  0999 V2000
    0.9271    1.3183    1.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647    0.0990   -1.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -0.4995    0.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    0.0191    0.5985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8407   -0.0275    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073   -0.2653   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    1.1305   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -1.2290    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513    1.0871   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990   -1.2724    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718   -0.2460   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532   -0.1143   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -0.6939    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446    0.5102   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   -1.2406   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    2.0769   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -2.1385    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603    1.9878   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455   -2.2079    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281    1.2802    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6090   -0.1483   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7131    0.1153   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6950815

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.15
11 0.66
12 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.4
21 0.15
22 0.5
3 -0.57
4 0.42
5 -0.14
6 0.06
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 11 anion
6 5 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
006A0F9F00000001

> <PUBCHEM_MMFF94_ENERGY>
24.7008

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16200432472562345388
10465860 250 18270386223056904546
10465860 71 18339938064323240764
12932764 1 18409729581706815834
13024252 1 16950005833591500155
13296908 3 17561083588071136862
14325111 11 18113618967127424638
14993402 34 17530681017921611471
15219456 202 18200866400255360169
15775835 57 17312823753670795437
16945 1 18413101745631113531
18186145 218 18411141329136231520
20201158 50 18131070424321035727
20279233 1 17917425423892712198
20281407 28 18272654562309897107
20645477 70 16271645568666390404
20711983 171 18041280980375882300
20871999 31 18114457946687904655
21061003 4 17417821655209401139
21119208 17 17749108872450714070
23402539 116 18335126566795368629
23559900 14 18341608180010815514
2748010 2 18194390328686869667
369184 2 13326853323063878627
528716 315 18187092775197122191
57812782 119 18201431489044206023
77492 1 17167854253555114025
81228 2 17630338441097392528

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
6.38
1.24
0.95
3.09
0.02
0
-0.54
-1.46
-0.88
0.11
0.64
0.11
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.045

> <PUBCHEM_SHAPE_VOLUME>
131.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005069 (3-Hydroxy-3-phenylpropanoic acid)

Structure for CDB005069 (3-Hydroxy-3-phenylpropanoic acid)