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Showing structure for CHEM007177: 1-PHENYL-3 OR 5-PROPYLPYRAZOLE
57320331 -OEChem-10012103073D 28 29 0 0 0 0 0 0 0999 V2000 -0.1763 0.5209 0.0933 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8137 -0.3462 0.3654 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2248 -0.1714 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9041 0.4251 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9252 -0.6647 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 1.7743 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4874 0.0876 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 1.8041 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 -1.2439 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 0.9963 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 -1.2583 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8293 0.5590 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1122 -1.6957 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1319 -0.7870 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8662 0.5680 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1263 -1.0092 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0214 0.1652 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3056 -1.4271 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 2.6105 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3907 2.6442 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9606 -0.4937 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2409 -2.0998 0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7657 -1.5825 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3388 2.0540 -0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 -2.0001 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6241 1.2657 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3485 -2.7436 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1614 -1.1275 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 4 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 2 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 57320331 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 11 13 6 7 10 8 4 3 9 12 5 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 0.59 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 19 0.15 2 -0.71 20 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 0.18 4 0.11 6 -0.15 7 -0.02 8 -0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 9 hydrophobe 5 1 2 4 6 8 rings 6 7 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 036AA38B00000002 > <PUBCHEM_MMFF94_ENERGY> 25.9907 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 71 18261684717994058588 10751810 167 17967534570921863451 11458722 379 18334295344653187842 11543360 7 15502380057805749946 12032990 46 18411701001797309016 12186901 62 17604140459383596279 12555020 224 18411971473653863983 12596602 18 13973671820313608830 12916754 54 18340770467919459851 12932764 1 17240746407289438369 13288520 33 18412829058189262438 13296908 3 18412259575216050472 13690532 89 18413670209916477830 13740256 8 18412266155575517758 14115302 16 18040443204165991662 14252887 29 18272930544656192426 14325111 11 18335978787513317505 14911166 2 18335134267819449165 15536298 74 18339357577897134288 17804303 29 18410012147900612061 17834072 8 18336257973256427589 17870717 6 18339090297660769190 18186145 218 17749663082045415597 1986462 14 18408041805815157703 200 152 17703784843175439151 20281475 54 18339083692428004152 20374829 77 18410291381131403410 20432913 95 16702304529454635342 20645477 70 18339075007450425654 20671657 53 18341619226107823864 20871998 22 18413105070094335512 20871999 31 18187083919048423996 21267235 1 18408891750110808203 221490 88 18191031303199503194 22485316 2 18410854356859747354 22926399 37 12757149073749760495 23175994 123 17704354363917380577 23402539 116 17846210043414939501 23403322 49 18412265004276538046 23559900 14 18341324557228943984 2748010 2 18191014793371688321 3004659 81 18114464453811758198 5104073 3 18410855507779199321 7364860 26 18197216060554126400 8809292 202 18261395589243428971 9709674 26 18191866949132267995 > <PUBCHEM_SHAPE_MULTIPOLES> 278.15 9.03 1.74 0.72 5.68 0.24 -0.01 -4.43 -1.41 -0.11 -0.03 0.24 -0.04 0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 587.923 > <PUBCHEM_SHAPE_VOLUME> 158.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM007177: 1-PHENYL-3 OR 5-PROPYLPYRAZOLE
