Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM007999: Sebuthylazine
23712 -OEChem-10091916373D 31 31 0 1 0 0 0 0 0999 V2000 -1.8404 3.7921 0.0336 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8495 0.5028 0.2361 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3332 -0.3299 0.0264 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5382 -1.1013 -0.1830 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 2.0320 0.1384 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1694 1.2114 -0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4541 -0.8089 0.2437 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9391 -0.7422 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 -1.4504 1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1689 -0.1072 -1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4584 0.7473 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6362 -0.0210 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 -2.5023 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3150 -3.4102 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2542 2.1880 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9603 -1.4440 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3621 -1.7541 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4943 -0.1659 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7323 -2.4445 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7368 -0.8423 2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2161 -1.5682 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4301 1.3218 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8608 0.9425 -1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2329 -0.1440 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 -0.6421 -2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4648 -2.6809 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5741 -2.7292 0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5204 -0.8622 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 -3.2674 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 -3.2218 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9998 -4.4583 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 11 1 0 0 0 0 3 12 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 28 1 0 0 0 0 5 11 2 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 23712 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 154 207 103 219 222 35 231 121 138 36 184 216 206 28 112 108 224 197 217 221 162 167 46 191 209 180 22 93 185 166 158 82 195 73 44 77 208 168 71 156 62 172 49 17 175 199 38 70 27 148 230 24 186 213 127 179 170 178 225 210 147 218 78 101 54 45 113 151 86 126 211 182 87 161 145 220 133 104 132 64 79 40 118 85 67 52 165 152 74 88 157 202 227 215 181 14 130 23 97 198 155 135 95 89 193 20 110 26 149 63 100 173 15 146 19 228 109 107 39 81 174 226 117 30 125 203 119 2 183 5 160 223 114 59 204 141 176 51 53 106 56 55 137 33 124 99 194 196 61 105 171 136 153 57 144 32 159 6 200 169 12 123 150 134 139 120 115 163 188 91 83 140 201 111 116 205 96 34 122 72 75 31 129 131 41 229 128 177 102 214 142 50 48 69 25 190 98 4 80 7 212 8 66 189 47 13 58 192 94 84 187 68 60 21 43 37 92 29 16 90 164 143 76 65 9 18 42 11 10 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.18 11 0.72 12 0.72 13 0.37 15 0.8 2 -0.87 22 0.4 28 0.4 3 -0.62 4 -0.87 5 -0.62 6 -0.62 7 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 10 hydrophobe 1 2 donor 1 4 donor 4 2 3 5 11 cation 4 3 4 6 12 cation 6 3 5 6 11 12 15 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> 9 > <PUBCHEM_CONFORMER_ID> 00005CA000000001 > <PUBCHEM_MMFF94_ENERGY> 32.095 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.49 > <PUBCHEM_SHAPE_FINGERPRINT> 12173636 292 18050281466813744996 12403259 327 14763240036186915751 12500047 106 18124025737721631272 12553582 1 18337106881911506987 12788726 201 18335137566481147763 12841375 25 18267304429108224591 14178342 30 18264467539069349434 14252887 29 17984141740619287714 15279307 12 18044376020046556786 15669948 3 18336263427606345906 15842332 3 17968656004595708826 16752209 62 18267289937956801777 16945 1 18339632335302245009 20510252 161 18056756525086048913 20645476 183 18046354032758803540 20645477 70 17690549111221959847 20871998 184 18202280303367825638 20871998 22 18125438863260425723 20871999 31 18335137635021380223 21426921 1 18411422791475732892 21665056 4 18050847719501512583 2255824 54 17330834033602032911 23557571 272 18130500843597472984 23559900 14 17984697823932702890 23598294 1 18265332820007242769 2748010 2 18197479926022050373 3071541 250 18049728713159559319 3091708 16 9348891752148994033 314173 41 18121217846886057687 458136 41 17405158322305939409 603831 33 18186521003723922066 6049 1 17846213358902572656 7364860 26 17619627320920571947 7615 1 17822844287284164546 81228 2 18269537408554385057 88987 49 18267572516993276392 > <PUBCHEM_SHAPE_MULTIPOLES> 285.66 6.28 4.02 0.96 5.84 0.87 0.07 -3.44 -1.6 -6.31 -0.07 1.09 -0.29 -0.76 > <PUBCHEM_SHAPE_SELFOVERLAP> 554.876 > <PUBCHEM_SHAPE_VOLUME> 170.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM007999: Sebuthylazine
