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 CHEM011714: 3H-Pyrazol-3-one, 2-(4-aminophenyl)-2,4-dihydro-5-(1-pyrrolidinyl)-
100660 -OEChem-09152621303D 34 36 0 0 0 0 0 0 0999 V2000 -0.5718 -2.8909 0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0151 0.2494 -0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3763 -0.5299 0.0079 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 0.3925 -0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6848 1.2385 -0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2277 -0.5578 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3188 1.6739 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3362 0.4402 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8118 1.7351 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7678 -0.2583 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5684 -1.7455 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0733 -1.8564 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6909 -0.0919 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 -1.0144 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 1.2776 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0668 -0.5734 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3032 1.7184 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3467 0.7929 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2094 -1.3584 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3755 -0.9951 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 2.2291 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 2.0861 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4442 0.5489 -1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 0.1397 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9734 1.7364 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2902 2.6243 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 -2.2091 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9832 -2.1858 0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6078 -2.0870 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 2.0303 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8723 -1.3036 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5087 2.7857 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4417 0.5679 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8883 2.2291 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 10 2 0 0 0 0 5 18 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 100660 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.57 10 0.44 11 0.12 12 0.57 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 2 -0.79 29 0.15 3 -0.11 30 0.15 31 0.15 32 0.15 33 0.4 34 0.4 4 -0.51 5 -0.9 6 0.37 7 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 5 cation 1 5 donor 3 2 4 10 cation 5 2 6 7 8 9 rings 5 3 4 10 11 12 rings 6 13 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0001893400000001 > <PUBCHEM_MMFF94_ENERGY> 56.3201 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17473826606989602171 10608611 8 18263924328764508021 122479 349 18334297616922690642 12346645 44 18409446964511507795 12390115 104 18271262555025161385 12403259 415 18200876291802348336 12596602 18 16298391296402476520 12633257 1 15647059286777916628 12644460 14 18114179671182443306 12788726 201 17028554033547018938 12916748 109 18411987965953324480 13081056 2 18411419501246233284 13214271 11 18334577962665763807 13533116 47 17168698631251214458 13583140 156 16660910175552433025 14123255 52 18410853269869063566 14251764 18 18260543438463294146 14252887 29 12107781879136774120 14528608 73 18342171180855082469 15042514 8 18120380014746659939 15196674 1 18411136956584983690 17539 30 17841703316403109719 17834072 32 18411139151355716824 18186145 218 18201450150983049162 19784866 170 18334016069147677217 200 152 17989203750719950969 204376 136 18410013234379761851 20645477 56 18410293657426997604 20645477 70 16988297412877117590 212847 35 18408323294215074084 21524375 3 18410293609892356418 21652331 79 18408321072962835501 22950370 63 9295290560004659568 23227448 37 18269836582906543988 23402539 116 18342733048313039628 23402655 69 18202281398600069804 23558518 356 17683521007010496736 23559900 14 18272934925760334230 2916195 48 18130497643583281968 293599 30 18411702088381804364 335352 9 18411138018396850710 34934 24 18409725128622126327 351380 180 18412824698644644932 3545911 37 18408888416767741581 366044 4 18409166618910891890 4214541 1 18410856590026417964 474 4 18113343019768524636 474229 33 18410294752691481683 495365 180 17418084456485921402 4990 188 17989494013189174126 5104073 3 18335421257302112035 542803 24 17457784496284966860 58051976 378 18342176635410683925 59755656 215 18338804412090164678 633830 44 18343017761748001542 69090 78 18341048605416561046 7364860 26 18196653986483883151 77779 3 18411419509809521204 9709674 26 18342183305896308558 > <PUBCHEM_SHAPE_MULTIPOLES> 344.64 11.27 2.2 0.6 1.59 0.79 0 -6.18 0.19 -0.05 -0.06 0.07 -0.02 0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 743.815 > <PUBCHEM_SHAPE_VOLUME> 191.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM011714: 3H-Pyrazol-3-one, 2-(4-aminophenyl)-2,4-dihydro-5-(1-pyrrolidinyl)-
