Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM016136: Acriflavinium chloride
2016 -OEChem-10091911173D 31 33 0 0 0 0 0 0 0999 V2000 0.0000 -0.9735 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.8086 -1.1417 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8087 -1.1416 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 -0.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 -0.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2156 1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2156 1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 -1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -1.0694 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -2.4523 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 1.7244 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 1.7245 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6056 -0.4046 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6056 -0.4045 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 0.9887 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6450 0.9887 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 2.8551 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 -2.1495 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 -2.1495 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8348 -2.8646 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 -2.8650 0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -2.7985 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5121 2.8109 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 2.8109 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5956 1.5162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 1.5162 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7843 -2.1527 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6974 -0.6591 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7844 -2.1526 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6973 -0.6589 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 15 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 18 1 0 0 0 0 9 14 2 0 0 0 0 9 19 1 0 0 0 0 10 15 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M CHG 1 1 1 M END > <PUBCHEM_COMPOUND_CID> 2016 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.21 10 -0.15 11 0.49 12 -0.15 13 -0.15 14 0.1 15 0.1 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.9 20 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 29 0.4 3 -0.9 30 0.4 31 0.4 4 0.36 5 0.36 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 cation 1 2 donor 1 3 cation 1 3 donor 6 1 4 5 6 7 8 rings 6 4 6 9 12 14 16 rings 6 5 7 10 13 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000007E000000001 > <PUBCHEM_MMFF94_ENERGY> 90.9818 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.579 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18339634564574861811 10608611 8 18410852165888771936 10967382 1 18410574032406647398 11132069 177 18411975853976777280 11471102 20 18410289237578570060 11806522 49 18338515343605759231 12032990 46 18410857659151547265 12403259 226 18410567392377314372 12715332 25 18060135465946467710 13140716 1 18411700941662869241 13221675 6 18410572889940117386 13288520 33 18340489972021076462 13380535 76 18410856559645389123 13690532 89 18409448081192299322 13862211 1 18410569587110831911 14115302 16 17822581602241046582 14144814 61 18410573985162182672 14325111 11 18410855464423492864 15196674 1 18410573985151691493 15309172 13 18412271622725935931 15442244 35 18338516314157526880 15536298 74 18342457058400118136 16945 1 18122343475898185093 17802600 8 18410570690911691008 17804303 29 18412266125088798996 18186145 218 18335135371462585396 18522853 276 18413669119047649216 193761 8 17689997830118914912 19591789 44 18410855464423629283 200 152 18130780170990230885 20028762 73 18129940204026149951 20510252 161 18272652346143929945 20645477 70 18411980264934694086 21267235 1 18410582781244804643 21501502 16 18410578374645295233 221490 88 18335709402563388762 2334 1 18410856593999813773 23402539 116 18343012281311579454 23463225 33 18408322176927374284 23559900 14 18343018866356183032 2748010 2 18410009939992178837 2871803 45 18334850632764280407 335352 9 18266740177605451229 350125 39 18410578383251300913 4214541 1 18410855425916486757 43471831 8 18335135332771398290 474 4 17096657698035486316 5104073 3 18411419509604021209 54173680 148 18192715772119668355 69090 78 18342735255900083071 7364860 26 18125159338025171014 8809292 202 18260271888428452699 9709674 26 18411987961542689510 9981440 41 17397546888944313760 > <PUBCHEM_SHAPE_MULTIPOLES> 334.91 7.78 2.13 0.6 0 0.18 0 1.15 0 0 0 0 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 753.819 > <PUBCHEM_SHAPE_VOLUME> 177.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM016136: Acriflavinium chloride
