ContaminantDB: Showing structure for CHEM018731: 6-Aminopenicillanic acid

11082
  -OEChem-10201907373D

26 27  0     1  0  0  0  0  0999 V2000
    0.5847    2.0881    0.1279 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091   -2.0182   -0.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537   -1.0851   -0.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -2.0489    0.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235   -0.4941    0.3656 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968    0.8254   -0.5437 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    0.6185    1.0057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0623    1.2570   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -0.2207   -0.3773 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5356    0.0117    0.4699 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6430   -1.0843   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141    1.4978    1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441    1.8728   -1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   -1.2200    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138    0.6205    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -0.4114   -1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097   -0.3688    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    1.0377    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.5689    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217    1.0843    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241    2.9455   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418    1.7494   -2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    1.4053   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244    0.3285   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    1.6639   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -1.7320   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  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>
11082

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.45
10 0.26
11 0.58
14 0.66
2 -0.57
24 0.36
25 0.36
26 0.5
3 -0.65
4 -0.57
5 -0.59
6 -0.93
7 0.44
8 0.23
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
1 6 donor
3 3 4 14 anion
3 8 12 13 hydrophobe
7 1 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00002B4A00000002

> <PUBCHEM_MMFF94_ENERGY>
43.7738

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.65

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 16966329470611064789
11206711 2 18409725200898274268
12138202 97 18262223422482554052
12423570 1 14244502824007649188
12524768 44 18198059179618456324
12897270 3 18337107989980732094
13299463 15 18411414042237181628
13380535 21 18270135516978014584
13380535 239 18411706473786065548
14614273 12 18335413578090568108
14817 1 13749584491298598169
15001771 113 18339086015784005633
15490181 7 17902789661395864737
15852999 172 17979597235828521216
161256 15 18194392527262154433
16945 1 18270969071124432947
20082192 1 18262791870163153048
20201158 50 18339350972179391183
20525323 117 18412825798008332936
20588541 1 18337953497179507451
21501502 16 18341615871674867282
22721475 48 18339644541699403467
22802520 49 18128543669496593614
2334 1 18411979122410031122
23419403 2 14323773038188040642
23552423 10 18336265618045259858
23559900 14 18269541751541794634
241688 4 18267579113656919649
2748010 2 18341892939988778038
5084963 1 17625241031859885177
81228 2 18335421270587783977

> <PUBCHEM_SHAPE_MULTIPOLES>
264.39
3.72
2.36
1.09
1.14
0.16
0
0.24
0.47
-0.73
0.12
-0.3
-0.2
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
541.904

> <PUBCHEM_SHAPE_VOLUME>
155.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018731: 6-Aminopenicillanic acid

Structure for CHEM018731: 6-Aminopenicillanic acid