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Showing structure for CHEM044503: [1,1'-Biphenyl]-2-carbonitrile, 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-
9843116 -OEChem-10101915493D 56 59 0 0 0 0 0 0 0999 V2000 -2.4204 -2.0769 -1.7725 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5111 -0.1653 1.0135 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1809 0.0312 -0.7929 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0391 0.6433 2.9398 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5602 -1.4572 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0866 -2.5970 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0016 -1.7798 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3476 -3.3911 1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1920 -3.2424 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6525 -1.2481 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7121 0.5808 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3839 1.9850 0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2678 0.6598 -1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4113 2.9625 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 0.4382 -1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1449 4.4063 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5891 -0.8280 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0616 1.5020 -1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2216 5.3483 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9229 -1.0333 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3955 1.2965 -1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8261 0.0288 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2099 -0.1841 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6555 -0.0337 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1145 -0.5517 -1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9973 -0.2498 1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4562 -0.7679 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8976 -0.6170 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 0.3408 2.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3723 -3.2470 0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6012 -2.2461 2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1985 -1.6244 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7151 -1.1625 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1300 -4.4368 1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8637 -2.9467 2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2426 -3.4924 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8098 -3.8939 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 2.2638 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3937 2.0360 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4982 1.7272 -1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 0.2221 -2.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4141 2.6632 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 2.9052 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1107 4.4662 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1673 4.7308 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0732 -1.6839 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 2.4939 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0113 6.3744 0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2641 5.3330 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 5.0682 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2432 -2.0284 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0865 2.1354 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7902 -0.6750 -2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3588 -0.1368 2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1573 -1.0539 -1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9422 -0.7854 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 5 1 0 0 0 0 2 11 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 29 3 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 18 21 2 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9843116 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 20 13 28 25 61 92 75 52 32 49 55 10 53 64 42 81 73 86 82 11 26 79 35 44 62 89 77 80 59 88 40 7 30 19 47 45 63 37 57 66 65 58 48 17 27 74 38 70 87 93 85 46 21 4 56 51 71 83 76 2 36 68 33 60 39 90 91 24 9 14 50 78 34 8 84 43 16 15 72 3 18 67 41 31 69 5 29 22 54 12 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.57 10 0.57 11 0.45 12 0.06 13 0.44 15 -0.14 17 -0.15 18 -0.15 2 -0.7 20 -0.15 21 -0.15 24 0.07 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.48 3 -0.42 4 -0.56 46 0.15 47 0.15 5 0.31 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 19 hydrophobe 1 4 acceptor 5 2 3 5 10 11 rings 5 5 6 7 8 9 rings 6 15 17 18 20 21 22 rings 6 23 24 25 26 27 28 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> 1 > <PUBCHEM_CONFORMER_ID> 009631AC00000001 > <PUBCHEM_MMFF94_ENERGY> 68.7183 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.541 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 18338812143564132305 11456790 92 18189351211996355563 11545043 162 18272931614018633368 12107183 9 17829608362348330842 12128747 34 17986115110666813446 12596602 18 18114459071795197728 12788726 201 18261968448065969761 12988421 55 17903077725191206517 13004483 165 18267309905782091549 13009979 54 18261685877445493469 131258 38 17034727863834947051 13540713 4 17844545313299681031 13540713 5 17896623793240033716 13583140 156 17561076986753850020 13782708 43 18131356302256942958 14068700 675 18188772876467681351 14178342 30 18336831905035133791 15131766 46 16126387094555994353 15183329 4 13334998526503700287 15188451 53 18336259145302951398 15484559 13 13778566509615800364 17138139 8 16589144016958654698 17780758 139 18407758148763036446 17844677 252 18272370889080070732 20028762 73 18265054811291751070 21033648 144 15482087467536342072 21033648 29 17774988069370784608 21304303 282 18265605482671443781 21315759 148 18413952793860011730 2132832 1 18262240022842948469 23522609 53 17678205744865007868 23559900 14 17897163748381013583 3004659 81 17822570641817147767 376196 1 17482831169793319653 392239 28 17274828020486654627 463206 1 16371282367525104371 4938544 92 18339643343625561324 508706 21 18200582618781367897 5104073 3 18337400451378589889 57724786 102 15195005020357861410 6009941 240 18200313192026114472 6086070 43 16700590339598366364 7226269 152 18408602553257458221 7970288 3 17967808375594250026 9896288 288 18411424973103477955 9981440 41 18058727984258028573 > <PUBCHEM_SHAPE_MULTIPOLES> 575.99 14.97 4.46 1.87 18.34 5.5 0.68 -5.09 3.58 -13.33 1.22 1.54 -0.16 0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 1247.422 > <PUBCHEM_SHAPE_VOLUME> 317.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044503: [1,1'-Biphenyl]-2-carbonitrile, 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-