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 CHEM044926: N-[2-(3-acetyl-5-nitrothiophen-2-ylazo)-5-diethylaminophenyl]acetamide
15333291 -OEChem-10101916033D 49 50 0 0 0 0 0 0 0999 V2000 3.2538 -1.1759 -0.3140 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7822 -3.5112 -0.1455 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 3.1246 -0.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0736 -0.7541 0.0505 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8001 -2.5287 -0.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0077 0.6492 -0.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0027 -2.0248 0.2785 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5110 0.3278 0.7245 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1266 0.4027 -0.3638 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9337 -1.2784 -0.0921 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.6185 0.5622 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9388 -0.0256 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5224 1.4030 -1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9889 -0.6825 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8739 1.7211 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6148 -0.7684 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3183 0.8838 1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6283 0.5103 -2.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8703 0.3904 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4998 1.6352 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 -3.2749 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3752 1.3803 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 0.3487 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 0.9126 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7966 -0.4584 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 2.7625 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 -4.3929 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0205 3.8613 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8466 -0.3041 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5252 -0.9609 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5148 1.8055 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8920 2.2690 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6176 -1.5394 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 2.6981 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4423 1.1493 2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7717 1.8138 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0397 0.3856 2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6474 0.1221 -2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2840 -0.3464 -2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0374 1.0715 -3.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9313 2.5446 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -2.0153 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5880 1.5463 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1726 -4.2575 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 -5.3538 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 -4.3956 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7133 3.8580 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 3.7070 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 4.8360 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 25 1 0 0 0 0 2 21 2 0 0 0 0 3 26 2 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 7 42 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 23 1 0 0 0 0 10 25 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 20 2 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 20 41 1 0 0 0 0 21 27 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 26 28 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M CHG 2 4 -1 10 1 M END > <PUBCHEM_COMPOUND_CID> 15333291 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 27 16 21 9 10 20 13 19 14 25 5 11 28 6 22 2 24 12 15 26 7 18 17 23 3 8 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.08 10 0.96 11 0.1 12 0.37 13 0.37 14 -0.15 15 -0.15 16 0.12 19 0.18 2 -0.57 20 -0.15 21 0.57 22 -0.09 23 0.17 24 -0.15 25 0.12 26 0.6 27 0.06 28 0.06 3 -0.57 33 0.15 34 0.15 4 -0.52 41 0.15 42 0.37 43 0.15 5 -0.52 6 -0.84 7 -0.55 8 -0.18 9 -0.13 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 cation 1 7 donor 5 1 22 23 24 25 rings 6 11 14 15 16 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <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> 9 > <PUBCHEM_CONFORMER_ID> 00E9F7AB00000001 > <PUBCHEM_MMFF94_ENERGY> 82.229 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.751 > <PUBCHEM_SHAPE_FINGERPRINT> 1100329 8 18411421726118466074 11405975 8 18340491165921797120 11578080 2 17201629180791982634 12403259 415 18040151829680540949 12555020 224 18411414003687893207 12616971 3 17988927777660169869 12969540 114 18189317083531970029 13533116 47 18343021103670836128 14790565 3 18341342115356158017 14866123 147 18340210808043739731 15183329 4 18408880707222116156 15775530 1 17485351611162724673 17492 89 18194122043761083474 19958102 18 18262790882568855119 20286276 3 18193283124846818338 20775438 99 17551753291565178885 21033648 144 18339919441023805213 21033648 29 17676196996807568837 21065198 57 18338800125823429720 21133410 171 17260411293629878010 21267235 1 18338527352350299040 21781051 124 18042996274899005155 21859007 373 17896578640407196996 23559900 14 18342452681928638128 249057 3 18410013243491754070 3178227 256 18336842900499428683 335352 9 18411140238209107966 3383291 50 18411702066907793467 340366 18 18260270775905127772 4015057 19 18200586012259024097 4073 2 18191026905759452352 5104073 3 18338800146950152896 59755656 520 18411423912678825843 633830 44 16806165591905019512 9709674 26 18266745864601223114 > <PUBCHEM_SHAPE_MULTIPOLES> 531.69 15.74 4.19 1.12 2.7 2.73 0.42 -2.31 1.17 2.56 -0.16 -2.67 -0.36 0.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 1102.613 > <PUBCHEM_SHAPE_VOLUME> 306.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM044926: N-[2-(3-acetyl-5-nitrothiophen-2-ylazo)-5-diethylaminophenyl]acetamide
