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Showing structure for T3D3054: Prazepam
4890 -OEChem-03112018283D 40 43 0 0 0 0 0 0 0999 V2000 -1.1272 4.6481 -0.0090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 -2.4243 1.5812 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1025 -0.3593 0.5671 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5235 -1.3252 1.7473 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 -0.4897 -1.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1607 -1.5852 -2.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6300 -1.5609 -2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3238 -0.4669 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2852 0.8112 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 -1.3738 1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 0.8136 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7131 -1.1068 2.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8856 2.0199 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8824 -0.4327 0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 2.0060 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 3.1959 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1406 -0.6892 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 3.1916 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2730 -0.2009 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1663 -1.4129 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4497 -0.4403 -1.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3430 -1.6522 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4846 -1.1658 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9214 0.4925 -2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 -1.3495 -3.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8045 -2.3524 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2532 -2.3092 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9297 -1.3110 -3.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0141 0.3453 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8642 -1.3802 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 -1.8319 3.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 -0.1153 2.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9531 2.1040 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9162 2.0148 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6524 4.1110 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 0.3371 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0825 -1.7939 1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5571 -0.0686 -2.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1497 -2.2157 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4002 -1.3535 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 2 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4890 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 11 9 6 12 7 2 3 10 5 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.18 10 0.57 11 0.09 12 0.31 13 -0.15 14 0.28 15 -0.15 16 -0.15 17 0.09 18 0.18 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.1 25 0.1 26 0.1 27 0.1 28 0.1 3 -0.48 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.7 40 0.15 5 -0.19 6 -0.2 7 -0.2 8 0.4 9 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 4 acceptor 6 17 19 20 21 22 23 rings 6 9 11 13 15 16 18 rings 7 3 4 9 10 11 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 0000131A00000001 > <PUBCHEM_MMFF94_ENERGY> 93.0017 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.383 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 18119825843769727752 116883 192 18272089353483558541 12160290 23 17981890735532872993 12202030 40 17130983145131016630 12553582 1 18409173181768600611 12617007 42 18342453781281834813 12788726 201 18194403295030138545 13149001 5 17972335159016682002 13681431 1 18270683202560065873 13911987 19 17972904689450591620 14004458 79 18195516000475343777 15475509 8 18200325299612794373 15664445 248 18341612633042490886 16945 1 18261388979035273736 17357779 13 17988357074804989437 17492 54 18127148565645796604 17921350 177 18194936704119267231 1813 80 18273501173647408119 18981168 100 14130780967796679734 20600515 1 18342161285250569299 20645476 183 17175501211277664260 20645477 70 18198054983836406615 20775530 9 17130165112527558558 21285901 2 17845361155750030677 22620623 9 17984718726678520932 23419403 2 17469086517930176739 23526113 38 18045799028373456632 23557571 272 17984971606042387264 23558518 356 18263098660067990116 23598288 3 17757287988946387291 238 59 17688565570574520703 26353 1 18340498814921324805 2748010 2 17392495680384511266 2803657 2 17609474060897859528 2838139 119 14924232685194755358 3323516 105 18042681883234486619 46194498 28 18268422624328600391 5262128 65 18341337789664148797 59444896 2 13134434488819711112 81228 2 18125992781056145817 9925002 15 17538551128916607528 > <PUBCHEM_SHAPE_MULTIPOLES> 459.37 6.43 3.94 2.2 4.4 6.51 0.23 -5.49 3.67 -0.21 0.18 -1.26 -1.94 0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 995.77 > <PUBCHEM_SHAPE_VOLUME> 251.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3054: Prazepam