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Showing structure for T3D2860: Flurazepam
3393 -OEChem-03112017323D 50 52 0 0 0 0 0 0 0999 V2000 -1.7899 4.6538 -1.0306 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0599 -1.6447 1.3089 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -1.7821 2.7833 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2196 0.0702 1.3716 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2387 -0.8855 -0.6200 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6185 -0.9191 1.8054 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6367 -0.0557 1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 -0.7963 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 1.1313 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8228 0.4505 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4302 -1.6484 -1.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9174 1.0507 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6923 -0.8127 2.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 -0.1980 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 -0.4948 2.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1330 2.3105 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 2.1474 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3134 0.3721 -1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8314 -3.0398 -1.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 -0.6673 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4421 3.3881 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9307 3.3113 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7819 -1.3752 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3542 -0.3898 -1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6543 -1.8120 -0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2267 -0.8267 -2.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3766 -1.5378 -2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1101 0.9165 1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 -0.6457 1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3759 -1.7862 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2598 -0.3021 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 1.0407 -1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7636 1.0173 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0017 -1.1347 -2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4963 -1.8011 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 -1.0809 3.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7935 0.5574 3.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 2.4728 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6863 2.0992 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8225 -0.3122 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5289 0.0690 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7653 1.3620 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1212 -3.5328 -0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7398 -3.0346 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 -3.6642 -2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9914 4.2879 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4514 0.1300 -1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5495 -2.3659 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0067 -0.6204 -3.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0549 -1.8797 -3.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 13 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 14 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 19 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 14 20 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 38 1 0 0 0 0 17 22 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3393 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 47 26 19 59 60 67 36 22 56 49 31 24 21 65 58 33 23 61 46 13 51 25 27 62 57 9 44 8 4 17 6 54 43 50 15 11 2 55 66 48 18 41 30 7 52 63 38 3 34 45 35 53 42 20 32 29 39 1 14 40 64 37 28 16 10 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.18 10 0.27 11 0.27 12 0.09 13 0.57 14 0.28 15 0.31 16 -0.15 17 -0.15 2 -0.19 20 0.09 21 -0.15 22 0.18 23 0.19 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 38 0.15 39 0.15 4 -0.48 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 6 -0.7 7 0.3 8 0.27 9 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 3 acceptor 1 5 cation 1 6 acceptor 6 20 23 24 25 26 27 rings 6 9 12 16 17 21 22 rings 7 4 6 9 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <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> 00000D4100000005 > <PUBCHEM_MMFF94_ENERGY> 92.9378 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.458 > <PUBCHEM_SHAPE_FINGERPRINT> 10042902 136 17202758357663972006 11370993 144 8718539481545930366 12160290 23 18052236420273899689 12173636 292 17533238387552553304 12293681 160 17749103421994973008 12553582 1 18334564746829757443 12788726 201 18192131721440288701 13009979 54 17702391839284184819 13103583 49 15051464841744711255 13149001 5 17824829081306920370 13583140 156 15266476539642153395 13642711 20 17897147225620687750 13911987 19 18044113443326797334 14114206 34 18115290212328615405 15163728 17 14851891305129027594 15475509 8 18341888551328676485 15537594 2 17489599964936684830 15664445 248 18267564944438542641 17357779 13 18409451418487623856 1813 80 18271799163986035879 20775530 9 17202464766548115895 22620623 9 18270676446397076765 23419403 2 17608396831792315931 23536364 44 18113329812965661789 238 59 16962620728049600391 26353 1 18409440414470415933 2838139 119 14345788379407203726 4280585 95 18268135617260256626 437795 70 18127101153781956493 44062 13 17983022141867389998 46194498 28 18048578598532992655 469060 322 18202281420707967950 484985 159 16843056199644489638 497634 4 17202783526815949396 57527585 21 18044971002166993004 6669772 16 17899962022928009496 6786 2 17123689964308574929 6913067 236 18272365396006595514 70251023 43 18342733061430218593 > <PUBCHEM_SHAPE_MULTIPOLES> 529.43 9.63 3.96 2.63 9.51 4.93 1.12 -7.44 -6.95 -1.63 -2.18 -0.68 -1.64 0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 1121.042 > <PUBCHEM_SHAPE_VOLUME> 297.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2860: Flurazepam