ContaminantDB: Showing structure for CHEM023500: (S)-Spinacine

363935
  -OEChem-09042102273D

21 22  0     1  0  0  0  0  0999 V2000
   -3.0783    1.3575    0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -0.5744   -0.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449   -1.4001   -0.1066 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208   -0.7095    0.0569 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121    1.4262   -0.2141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164   -0.0699    0.4227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3013    1.0702   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    0.6310   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -1.8094    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604   -0.6875    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260    0.1772   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278    0.5887   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022   -0.1145    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    1.9665    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677    1.3415   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188   -2.6834   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -2.1071    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808   -1.3677   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199   -1.5191    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738    0.8520   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018    1.5392    0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
363935

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 -0.33
11 0.66
12 0.04
18 0.36
19 0.27
2 -0.57
20 0.15
21 0.5
3 -0.9
4 0.03
5 -0.57
6 0.33
7 0.18
8 0.05
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00058D9F00000001

> <PUBCHEM_MMFF94_ENERGY>
17.4535

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.827

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18040155114876367508
12897270 3 18408602565150583133
12932764 1 17022899042948672275
13380535 76 18410009979084812242
14144814 61 18409449189051320688
14325111 11 18410857667804804889
14897335 6 18338513166125976780
14993402 34 18335702771028375812
15775835 57 18413112744821046257
16945 1 18261111846391883138
17844478 74 17676778595408294501
18186145 218 18412547591375361404
193761 8 17472417651847071520
20201158 50 18334011674800073491
20645477 70 18337947884090073855
21040471 1 18337113487660216226
23235685 24 18408881849831174792
23402655 69 18339633469838249677
23463225 33 18334854966180657698
23552423 10 18338234839102013155
23559900 14 18341342180244553236
2748010 2 18192721265551203118
5084963 1 18272650129998346434
528886 8 18408881858378866090
63268167 104 18410857637708255593

> <PUBCHEM_SHAPE_MULTIPOLES>
220.27
4.99
1.57
0.66
1.2
0.28
0
-1.08
-0.35
-0.14
0.06
0.16
0.01
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.771

> <PUBCHEM_SHAPE_VOLUME>
122

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM023500: (S)-Spinacine

Structure for CHEM023500: (S)-Spinacine