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Showing structure for T3D0947: Chlorbufam
16073 -OEChem-10171907373D 25 25 0 1 0 0 0 0 0999 V2000 -5.0500 1.4348 0.6155 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 0.9895 -0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 -1.0841 -0.6365 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0251 0.7192 -0.0437 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3118 0.1801 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5245 0.4882 -0.4424 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4094 0.9835 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5003 -1.1632 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6955 0.4436 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7863 -1.7030 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8839 -0.8996 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 0.0877 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5273 1.6229 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8141 -0.6027 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0524 -1.4969 1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5659 0.1259 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 2.0312 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7003 -1.8460 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0404 1.7042 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9343 -2.7488 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8803 -1.3339 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5502 1.2842 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 2.0510 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2893 2.4359 -0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2630 -2.2901 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 3 0 0 0 0 15 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16073 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 54 55 52 18 1 73 70 76 66 57 42 17 29 72 58 5 50 24 51 69 22 74 65 6 25 11 27 56 75 49 53 14 23 63 38 9 67 26 20 44 60 15 41 62 28 71 10 3 45 61 12 59 64 8 19 13 16 7 68 31 43 46 21 35 48 33 4 40 32 34 47 36 30 39 37 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 -0.15 12 0.78 14 -0.2 15 -0.18 17 0.15 18 0.15 19 0.37 2 -0.43 20 0.15 21 0.15 25 0.18 3 -0.57 4 -0.55 5 0.12 6 0.48 7 -0.15 8 -0.15 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 15 hydrophobe 1 3 acceptor 1 4 donor 6 5 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00003EC900000002 > <PUBCHEM_MMFF94_ENERGY> 33.1174 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18411136935769868141 10062212 137 18412255151600487911 10616163 171 18267306615262746934 10912923 1 18409447007265852651 12107183 9 17831857954422316552 12251169 10 18410852127560711142 13167823 11 18335700554962628306 13675066 3 17385725777018328877 13760787 19 18410014359893120134 13760787 5 18187079555113646887 14252887 29 16370721539612242760 14445660 50 18410577296581850876 15196674 1 18412265046967540271 15242433 33 18408606971987495396 15375358 24 17703793600360528765 15669948 3 18129658728721598870 18186145 218 17821444660231761622 19026448 5 18408039632450890502 19050596 39 18409164407203012666 19422 9 18334855039005256074 200 152 18201429325013776407 20279233 1 16200149893668270030 20281475 54 18335132133099474550 20645477 56 18343026575638239769 20645477 70 18113330899851019210 21065198 48 18409165536663405826 212847 35 18343019969461639128 22485316 2 18334573564002035204 2255824 54 18040437720146830270 22646028 1 18408037420537529746 23402539 116 18201993305833461453 23463225 33 18408602565424961302 23503953 91 18340477903036452274 23557571 272 17274554216806129949 23559900 14 17988935431322994558 300161 21 18411132554470624964 42 15 18113618958500534386 4214541 1 18412265046988678197 474 4 17751645596495988036 5104073 3 18410293626919011835 5374978 207 18342454829148580976 573450 72 18412818088616104083 633830 44 18412546522329483726 77779 3 18410576210129146332 > <PUBCHEM_SHAPE_MULTIPOLES> 293.84 10.69 1.72 0.84 1.48 0.14 -0.14 -2.15 -1.98 -0.01 -0.06 0.38 0.16 -1.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 595.262 > <PUBCHEM_SHAPE_VOLUME> 170.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0947: Chlorbufam