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 CHEM060548: Ethyl 3-cyano-6-methyl-2-({2-[(2-thienylcarbonyl)amino]phenyl}thio)isonicotinate
2746311 -OEChem-09192610413D 46 48 0 0 0 0 0 0 0999 V2000 1.6904 1.6526 1.7006 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8224 -2.1429 1.3219 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6563 0.3653 -0.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8840 2.6541 -0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 -2.5760 -1.4165 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7486 -1.1930 0.4825 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0423 1.7210 -0.8672 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8441 1.5632 3.0087 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0636 0.8171 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 -0.4765 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7267 1.6699 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 1.6758 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8712 1.6490 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1794 1.7404 -1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 1.7164 -1.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2771 1.4983 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0445 -1.0885 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 0.8862 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2577 -0.4072 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1777 1.6453 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7805 1.7906 -3.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 -2.1674 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 -2.7326 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0725 0.2093 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 -3.6724 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 1.6015 1.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 -3.9476 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4093 -1.2666 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1508 -3.1853 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8467 1.7333 -2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3900 2.5071 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0098 -2.1060 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 -0.8420 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3193 1.4158 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1146 -0.8865 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8743 1.8021 -3.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 0.9122 -3.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4579 2.6950 -3.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5759 0.7097 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3979 0.6597 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -4.1587 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7031 -4.6679 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4896 -1.4211 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0421 -1.7420 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9267 -1.7752 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9942 -3.1914 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 23 1 0 0 0 0 2 29 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 20 2 0 0 0 0 5 22 2 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 6 33 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 26 3 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 24 28 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 27 29 2 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2746311 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 62 8 31 40 61 63 65 43 11 44 59 51 41 54 52 42 20 36 34 24 47 6 32 27 13 50 10 49 38 3 28 12 29 57 18 48 17 37 15 45 35 16 46 23 21 25 4 22 56 64 19 26 60 53 33 66 58 30 2 39 9 7 14 55 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.2 10 0.12 11 0.09 12 0.41 13 0.07 14 0.17 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 0.63 21 0.14 22 0.71 23 -0.05 24 0.28 25 -0.15 26 0.48 27 -0.15 29 -0.11 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 4 -0.57 41 0.15 42 0.15 46 0.15 5 -0.57 6 -0.55 7 -0.62 8 -0.56 9 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 5 2 23 25 27 29 rings 6 7 11 12 13 14 15 rings 6 9 10 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <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> 0029E7C700000005 > <PUBCHEM_MMFF94_ENERGY> 77.036 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.598 > <PUBCHEM_SHAPE_FINGERPRINT> 10064457 181 18411693283894351332 104564 63 18121214539781754142 10675989 125 14090476707034527374 108634 29 18341900692510619310 11370993 70 18339355275562535561 11513181 2 18201997703411117967 12156800 1 17552689993645774310 12422481 6 18192739905883608475 13402501 40 18412261765971456163 13583140 156 18058997390272051645 14279260 333 17702382858919500118 144659 178 18338518655042135357 14787075 74 18130777971676772981 17357779 13 18051394452017341270 17492 54 18114169818543264071 21133410 90 17272298118131732363 23419403 2 16914246575117785378 238 59 17686309020463670292 3052486 1 18040997401229504962 35225 105 18201438137632488061 392239 28 18200879465582778395 469060 322 17459736198713243812 7237137 82 18266475355350869476 > <PUBCHEM_SHAPE_MULTIPOLES> 571.95 8.74 4.36 2.06 1.9 4.06 0.35 -0.6 -0.46 -3.1 0.57 -0.07 -1.57 0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 1207.838 > <PUBCHEM_SHAPE_VOLUME> 321.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM060548: Ethyl 3-cyano-6-methyl-2-({2-[(2-thienylcarbonyl)amino]phenyl}thio)isonicotinate
