Cannabis Compound Database: Showing structure for CDB000786 (3-(3-Hydroxyphenyl)-2-propenoic acid, methyl)

94283
  -OEChem-12282220283D

23 23  0     0  0  0  0  0  0999 V2000
    4.2229    1.4480    0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8470   -0.6986    0.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210    1.4419   -0.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658    0.0367   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939    0.9683    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -1.3241   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    0.5393    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163    0.4834   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   -1.7531   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169   -0.8214    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997   -0.2881    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601    0.2878   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2269   -0.3201    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    2.0323    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -2.0839   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    1.5303   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213   -2.8122   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453   -1.1686    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -1.3303    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732    0.9766    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4975    0.0041   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4261    0.4727    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8281   -1.1951    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  3  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94283

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
6
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 -0.15
11 -0.14
12 0.71
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.43
20 0.45
3 -0.57
4 0.03
5 -0.15
6 -0.15
7 0.08
8 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 3 acceptor
6 4 5 6 7 9 10 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0001704B00000001

> <PUBCHEM_MMFF94_ENERGY>
33.0388

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18336542729129554045
11471102 20 18412260636299689460
11615757 297 17846503638192909937
12346645 6 18413671314224168062
12932764 1 17346022425050580557
13296908 3 18336827494246054407
14123238 8 18412545427144100891
14144814 61 18341050731177205865
14251717 144 18411699876537262278
14252887 29 18259992560692478547
14325111 11 18410292493010734581
14415576 193 18409732846246029140
15219456 202 18335979783444453509
17834072 33 18130783495236869719
18186145 218 18040998375923051247
200 152 18201714064313194837
20279233 1 17894919528820667387
20645477 70 18341894039294944070
21119208 17 7853576803187477865
22485316 2 18410854365513056943
23048698 100 18131637772299758819
23402539 116 17968086573483792671
23402655 69 18343016671068920669
23557571 272 17458342996752366941
25610 137 18342740706282231489
33824 294 18335138682993536706
42 15 18408043987832630187
449060 50 18410292540255550333
449060 62 18342740732442093976
4990 188 17988656189934915228
5104073 3 18337391543716515497
581208 293 18410008845112985430
69090 78 18410854378319149395
77779 3 18411420579493748249
9709674 26 18408891732699200643

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
9.18
1.46
0.62
8.47
0.13
0
-0.41
0.8
-1.12
-0.04
0.02
0.01
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
516.544

> <PUBCHEM_SHAPE_VOLUME>
143.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000786 (3-(3-Hydroxyphenyl)-2-propenoic acid, methyl)

Structure for CDB000786 (3-(3-Hydroxyphenyl)-2-propenoic acid, methyl)