ContaminantDB: Showing structure for CHEM023562: 6-Amino-9H-purine-9-propanoic acid

255450
  -OEChem-09042102303D

24 25  0     0  0  0  0  0  0999 V2000
   -4.6664   -0.4254    1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054   -0.3248   -0.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663    0.7031   -0.4062 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    1.9089    0.0659 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945   -1.5276   -0.3705 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804   -1.4568    0.1382 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482    0.5931    0.5398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    0.4026   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545   -0.1922   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122    0.1744    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704    0.5753    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    1.9512   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668   -0.1056    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411   -0.2016    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107   -2.0747   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375    1.2344   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543   -0.4806   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -0.6333    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    1.0856    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399    2.8492   -0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9585   -3.1561   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1051    0.0757    0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408    1.6014    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5903   -0.6836    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 24  1  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  2  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 12 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
255450

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
14
3
15
16
12
6
7
13
11
1
9
5
4
10
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.65
10 0.06
11 0.23
12 0.04
13 0.41
14 0.66
15 0.47
2 -0.57
20 0.15
21 0.15
22 0.4
23 0.4
24 0.5
3 0.05
4 -0.57
5 -0.57
6 -0.62
7 -0.9
8 0.26
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 7 cation
1 7 donor
3 1 2 14 anion
3 3 4 12 cation
3 3 5 9 cation
3 5 6 15 cation
5 3 4 9 11 12 rings
6 5 6 9 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0003E5DA00000002

> <PUBCHEM_MMFF94_ENERGY>
23.201

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.408

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412261735563403884
10980938 120 18342457036587561238
11471102 20 18410568491919954268
11471102 22 18409737256866062849
11796584 16 16515954874614632851
11806522 49 18411415128969298655
12032990 46 18338237046846968294
12251169 10 18342459261644286575
13862211 1 18411130321472850390
14251717 144 18411696595382610903
14252887 29 18412269406459611538
15375358 24 18186517700667055803
15501101 241 18407760343623362621
16945 1 18340753897845954612
200 152 18201708562449740741
20201158 50 18260831488249185291
20279233 1 17967814951267547471
20645477 70 18409440376448537447
20871998 22 18198067984243508070
21501925 9 18408882923414866713
23402539 116 13623521359725958615
23557571 272 17168132387116087724
26918003 58 18335424586682305793
2748010 2 18124018041277432636
33824 294 18408319982041129426
581208 293 18411415128731856790
77492 1 17632572782037421365

> <PUBCHEM_SHAPE_MULTIPOLES>
272.05
7.71
1.76
0.83
7.22
0.03
0.06
1.57
1.69
-1.45
-0.11
0.67
0.04
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
583.483

> <PUBCHEM_SHAPE_VOLUME>
148.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM023562: 6-Amino-9H-purine-9-propanoic acid

Structure for CHEM023562: 6-Amino-9H-purine-9-propanoic acid