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 CHEM015509: 2-Naphthalenecarboxamide, N-(2-ethoxyphenyl)-3-hydroxy-
66716 -OEChem-10101915373D 40 42 0 0 0 0 0 0 0999 V2000 -3.2502 -1.5793 0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 -1.4691 -1.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 2.4108 -0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 0.3485 -0.0317 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5614 0.5622 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6837 -0.7586 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 0.5049 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 1.1798 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2958 -0.7940 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 -1.4228 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 1.1784 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 0.7124 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7039 1.2263 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 -1.3762 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 -0.2618 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9493 0.5972 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0694 -0.7016 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 2.0501 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9175 0.1121 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2806 2.4238 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2708 1.4549 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3288 -2.4980 0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7696 -3.9001 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2049 2.1940 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 -2.4390 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6336 2.2420 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0627 -2.3910 -0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 -0.6483 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 1.1219 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0391 -1.1908 0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2368 2.8611 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7436 -0.5795 0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5574 3.4691 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3167 1.7473 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8862 -2.2821 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9906 -2.4739 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 -2.3549 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5715 -4.6335 0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1896 -4.1576 -0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0876 -3.9750 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 1 0 0 0 0 2 9 1 0 0 0 0 2 37 1 0 0 0 0 3 11 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 13 2 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 0 0 0 0 10 25 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 19 2 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 66716 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 14 19 17 18 10 8 11 5 16 7 9 20 13 2 12 15 1 4 21 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.36 10 -0.15 11 0.54 12 0.12 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 37 0.45 4 -0.55 7 0.09 8 -0.15 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 6 12 15 18 19 20 21 rings 6 5 6 13 14 16 17 rings 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 7 > <PUBCHEM_CONFORMER_ID> 0001049C00000006 > <PUBCHEM_MMFF94_ENERGY> 81.9372 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.56 > <PUBCHEM_SHAPE_FINGERPRINT> 11045977 3 18343580729065855936 12107183 9 17475514971791985576 12236239 1 14924233685521051964 12616971 3 17095249124248876188 12990986 174 18264211486109935155 13402501 40 18342174436413983789 13583140 156 17988920106531574345 13668630 136 14562539448549298512 14341114 176 18412268311248355712 14429380 30 18049160274407700059 14790565 3 17835521905651331884 14844126 61 18335423525836719435 15042514 8 18335146444964304523 15196674 1 18412825793892661668 15348495 7 18342171198235457560 15788980 27 18113341894450104840 17349148 13 16008753481042454408 17492 89 18191589872529050995 17844677 252 18410862053246521752 1813 80 17240206503998815188 19141452 34 18408045096161201853 21033648 29 17846202376254413730 21065198 57 18411138026084802313 21236236 1 18412823607907607143 21267235 1 18408893923285002193 21682296 61 17201649840054447582 220451 1 17967534537068527450 22122407 14 16343708742109500953 23402539 116 18334009493009408652 23559900 14 18412536639520415401 23622692 118 18267862964394337543 26918003 58 18272088275151056201 3383291 50 18187935014881068523 3545911 37 18341332206175346737 4015057 19 18201142339589392993 4073 2 18408887343363540986 4214541 1 18410293592844453513 5104073 3 18342453738495673282 5364581 5 18196924681235255728 5924683 9 18411418457964884187 59755656 215 18268433438935250318 67856867 119 18188214320108016428 9709674 26 18342463617010338791 > <PUBCHEM_SHAPE_MULTIPOLES> 450.74 14.3 3 0.79 6.65 2.15 0.03 1.12 -2.76 -5 -0.3 0.31 0.14 1.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 989.15 > <PUBCHEM_SHAPE_VOLUME> 243.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM015509: 2-Naphthalenecarboxamide, N-(2-ethoxyphenyl)-3-hydroxy-
