ContaminantDB: Showing structure for CHEM044854: (S)-2,3-dihydro-1H-indole-2-carboxylic acid

2733920
  -OEChem-10101916013D

21 22  0     1  0  0  0  0  0999 V2000
    3.4477   -0.8682   -0.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    1.1434   -0.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    1.0671    0.6858 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -0.0775    0.7529 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6180   -1.3371    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332   -0.7589    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049    0.6217    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -1.4130   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    1.3853    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505    0.1467   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424   -0.6499   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183    0.7402   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -0.1508    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -2.0136    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -1.8796   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    2.0129    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066   -2.4870   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    2.4608    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9662   -1.1342   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237    1.3198   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672   -0.7146   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2733920

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
10 0.66
11 -0.15
12 -0.15
16 0.4
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.5
3 -0.87
4 0.43
5 0.14
6 -0.14
7 0.1
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 10 anion
5 3 4 5 6 7 rings
6 6 7 8 9 11 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>
0029B76000000001

> <PUBCHEM_MMFF94_ENERGY>
39.651

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.664

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18339912784256389309
12032990 46 18341049735251526579
12716758 59 18343016687979783931
12897270 3 18410570703917775799
12932764 1 17846214505189484803
14325111 11 18409729564563882680
15775835 57 18260270724186256285
16945 1 18340757209107321899
17844478 74 18188219783601094803
18186145 218 17967530177265323726
20201158 50 17917432003650741126
20645476 183 18186235130336956727
20653085 51 18040444290708353756
21040471 1 18268979913114295801
22802520 49 18342462594196179411
23463225 33 18337387124168949226
23552423 10 18263076630731952771
23559900 14 18130501943404486842
2748010 2 17908127030334808123
369184 2 10663825160962818767
5084963 1 18409726248817423296
528886 8 18333728009410998051
8030462 33 18337657668590859659

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
4.94
1.49
0.8
1.28
0.05
0
-0.01
1.24
-0.36
0.01
0.2
-0.07
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
499.477

> <PUBCHEM_SHAPE_VOLUME>
127.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044854: (S)-2,3-dihydro-1H-indole-2-carboxylic acid

Structure for CHEM044854: (S)-2,3-dihydro-1H-indole-2-carboxylic acid