PhytoHub: Showing structure for Betalamic acid

5281176
  -OEChem-10111920293D

24 24  0     1  0  0  0  0  0999 V2000
   -0.7878    3.4475   -0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510    3.1141    0.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809   -0.6746   -0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815   -2.7549    0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543   -1.1878   -0.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    0.5340   -0.2110 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    1.2817   -0.4425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0712    0.6485    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -0.8608    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939   -0.8282   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -1.5405    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153    2.6918   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -1.5347    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -1.5490   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434   -0.7871    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1268    1.2777   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9858    1.1438    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631    0.8791    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    0.9693   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738   -2.6222    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272   -2.6064   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    4.3780    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    0.1320    0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545   -1.1205   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281176

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 0.11
11 -0.15
12 0.66
13 -0.14
14 0.71
15 0.5
19 0.4
2 -0.57
20 0.15
21 0.15
22 0.5
23 0.06
24 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.87
7 0.43
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 1 2 12 anion
3 3 4 14 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0050959800000001

> <PUBCHEM_MMFF94_ENERGY>
33.3389

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.857

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17906173206524775525
10967382 1 18266461082014034002
11680986 33 18121786289801418315
116883 192 18052543175053457767
13380535 76 17687738754904898059
14178000 15 18412823607923197497
14648413 74 18047192127007640979
15042514 8 17832991542204593507
15442244 35 18412832378409959385
15490181 7 17184767216471072678
15490181 8 17330265585884841750
15906896 17 17621866605020254533
16945 1 18266749162761397723
18410436 195 18341894099540062793
19021347 4 17114101067113977794
193761 8 18410294679281541636
20510252 161 18196370321421628138
20645477 70 18192985148817136343
20671657 1 18196659716333642239
20671657 53 18412547608972000855
20871998 184 18056757633129257590
21029758 11 18410009935913365815
212916 134 17337295828731335241
21296965 67 18411417280668935463
21524375 3 17119461723402321887
22112679 90 18126596472905507577
221490 88 18119534486278906243
23402539 116 18270954644551331959
23419403 2 17826195671476520948
23557571 272 18270689641201281134
23558518 356 17901395498064329306
23598291 2 17987513895874458623
257057 1 18410853218229229275
2748010 2 18339351989933399708
305870 269 17834112326778915185
3071541 12 18194969771008973273
3071541 158 18261110815699907165
3091708 16 9284411974647673592
352729 6 17618221711010198926
54173680 148 17977665312072710898
68521 5 18337677399565025174
7364860 26 18196091259984188603
81228 2 18118695317876340170
84936 182 17842280560344834505

> <PUBCHEM_SHAPE_MULTIPOLES>
274.37
5.13
3.64
0.64
3.79
3.56
-0.01
-4.16
0.38
-1.71
-0.12
0.05
0.04
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
570.99

> <PUBCHEM_SHAPE_VOLUME>
153.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for Betalamic acid

Structure for Betalamic acid