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 CHEM043086: 1H-Pyrazolo[3,4-c]pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-, ethyl ester
11711790 -OEChem-10101914543D 52 55 0 0 0 0 0 0 0999 V2000 -0.8360 -1.1196 -0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 2.5367 0.1405 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1764 4.1008 0.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 -5.6936 -0.4168 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4614 -0.9086 0.8233 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.8604 0.8263 -0.4613 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5275 1.1338 -0.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 -0.1895 -0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 0.5590 -0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0643 0.0731 0.1499 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2203 2.9525 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1977 1.8542 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0957 2.5124 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 0.5430 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5699 0.0797 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 1.8096 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9422 0.8627 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0599 -1.5770 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5197 2.9085 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8389 1.6875 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3997 -0.2214 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1293 -2.1778 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0995 -2.3396 1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2071 1.4254 -0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 -0.4835 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6717 0.3399 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 -3.5653 -1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 -3.7271 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 -4.3400 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8215 3.5854 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2072 2.9770 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 -6.4245 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5858 3.8639 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 3.1833 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 2.5238 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8560 3.2457 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5216 2.5213 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7415 -0.8545 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 -1.5852 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 -1.8728 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8817 2.0832 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0952 -1.3303 1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 -4.0370 -2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2364 -4.2678 1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 4.1389 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6919 4.2657 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3521 2.4039 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3436 2.2793 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9763 3.7521 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 -6.3100 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 -7.4847 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 -6.1666 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 19 1 0 0 0 0 2 30 1 0 0 0 0 3 19 2 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 16 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 20 37 1 0 0 0 0 21 25 2 0 0 0 0 21 38 1 0 0 0 0 22 27 1 0 0 0 0 22 39 1 0 0 0 0 23 28 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 27 29 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 30 31 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M CHG 2 5 -1 10 1 M END > <PUBCHEM_COMPOUND_CID> 11711790 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 4 5 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.57 10 0.91 11 0.18 12 -0.18 13 0.3 14 -0.24 15 0.71 16 0.2 17 0.12 18 -0.02 19 0.81 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.13 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.28 32 0.28 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.52 6 -0.52 7 -0.48 8 0.59 9 -0.71 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 9 acceptor 5 8 9 12 14 16 rings 6 17 20 21 24 25 26 rings 6 18 22 23 27 28 29 rings 6 7 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00B2B52E00000001 > <PUBCHEM_MMFF94_ENERGY> 120.2393 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.998 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 17764844164340574896 102385 1 18123190095953147156 10319688 140 18338797814603815571 10369192 42 18261107543030605164 10411042 1 17906733605125828174 10622 236 17844216654925944079 10835480 77 18335132086810285813 11135926 11 18338505435042653637 11136131 41 18335410283803874554 11421498 54 17632587032559997216 11719270 70 18410851092605858152 11763715 3 17546752365011527678 11991303 11 18046069521915662684 12730499 353 18410298033803668849 12788726 201 16604635714723413650 13140716 1 18340479079994615304 13533116 47 18272651226038030809 13540713 4 18042399141617360085 13757389 114 17758412046803565644 13785724 45 17910683068504886759 138480 1 18194964033096072702 13955234 65 18413670201442542673 14028597 1 17775014478687358040 14150023 79 18409729577881554646 14790565 3 18122344841856541140 14863182 85 18335993059463075100 14866123 147 17979351186427987162 15927050 60 18341611576613191343 16728300 4 17607211361459822344 16992752 21 17763191237550922966 17492 89 18267302020032114787 17859628 70 18339361868416404067 19315958 150 18409452484536402913 19319366 153 18271520995923484533 19427546 62 18194403522442008556 20505436 4 17917710253296787165 20775438 99 18335692867578622603 21133410 32 16304356044057447394 21703447 108 18262795138601298537 21781051 124 17970928858613547944 21792938 169 18267564888720655583 22224240 67 18269552904554296088 22956985 138 18120085092754275162 23559900 14 18120365463597128425 23569914 152 17399761958814083383 249999 5 18412542094017572122 255183 451 17913778223395867398 32027 91 18048308952070177407 3383291 50 18411979179520966536 3411729 13 18335417980326505984 3421961 26 18339923697594299283 38695281 34 18339923831012605016 4073 2 18334862753678824801 4403749 210 18049156971266074384 4461854 278 17831881396575955435 5104073 3 18335988571955551993 5265222 85 18120662593598686996 5309563 4 17979918203362672519 5385378 56 18412270540605524817 57359948 33 17749105565911641437 613672 6 17689410721027701543 6669772 16 18412548733815634894 6673363 416 17693387647346672862 6679774 75 18263625382425685010 6695519 79 18053681432029104593 6697151 62 17832959695444100143 6700243 42 16692753944287289622 70251023 43 18192437368323603883 77188 2 17906449927400230142 7970288 3 17905606597708598139 9658208 31 17983010352446192272 9777508 108 17692807507704089000 > <PUBCHEM_SHAPE_MULTIPOLES> 603.41 14.97 7.43 0.93 25.14 12.09 -0.13 -10.61 1.27 -16.54 0.49 -0.09 0.71 1.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 1321.373 > <PUBCHEM_SHAPE_VOLUME> 327.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM043086: 1H-Pyrazolo[3,4-c]pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-, ethyl ester
