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Showing structure for CHEM045548: N-(5-chloro-2-methylphenyl)-3-hydroxy-4-[[2-methoxy-5-[(phenylamino)carbonyl]phenyl]azo]naphthalene-2-carboxamide
9576495 -OEChem-10101916313D 66 70 0 0 0 0 0 0 0999 V2000 -8.7869 -0.1485 2.3812 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6469 -0.3245 -0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5575 2.0536 1.3705 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 -3.3465 -0.5968 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7356 -2.9117 -0.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2678 0.1481 0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 0.6009 -1.0364 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2864 -0.6722 -0.8951 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1488 -0.7396 0.5046 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 2.9324 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1293 3.7374 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 1.4689 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5972 1.8267 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 3.1494 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 0.8900 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 3.5064 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9854 5.1305 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9125 1.3683 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 4.8942 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 5.7049 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4585 -0.5880 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 -1.6897 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6543 -1.7981 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4720 -2.3797 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5533 -1.3778 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7771 -3.0154 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4107 -0.0679 1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0434 -3.6993 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6959 -4.0172 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8344 -2.5076 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6352 -2.3681 -1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8770 -2.0487 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5908 -0.7774 1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8027 -1.9973 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4068 -0.1309 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5614 -0.8690 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4529 1.1885 1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9548 -3.7038 -1.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8002 -0.2692 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6916 1.7885 1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8652 1.0595 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1835 3.8524 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 2.8906 -1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8053 5.7846 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2195 5.3437 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 6.7859 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6174 -0.2713 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 -0.9767 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8851 -0.3559 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3112 0.8683 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 -4.4941 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3688 -5.0471 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0160 -3.4593 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6907 -2.5369 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4678 -1.6961 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 -3.3333 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7176 -2.5610 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3637 -0.1313 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5949 -1.8988 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5451 1.7656 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3424 -4.5222 -2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 -2.8424 -2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 -4.0444 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7149 -0.8356 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7423 2.8232 1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8296 1.5266 1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 15 2 0 0 0 0 3 18 2 0 0 0 0 4 26 1 0 0 0 0 4 38 1 0 0 0 0 5 32 2 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 22 1 0 0 0 0 8 48 1 0 0 0 0 9 32 1 0 0 0 0 9 35 1 0 0 0 0 9 58 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 42 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 19 20 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 24 32 1 0 0 0 0 25 49 1 0 0 0 0 26 29 1 0 0 0 0 27 33 2 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 34 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 33 34 1 0 0 0 0 34 57 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 39 1 0 0 0 0 36 59 1 0 0 0 0 37 40 2 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 39 41 2 0 0 0 0 39 64 1 0 0 0 0 40 41 1 0 0 0 0 40 65 1 0 0 0 0 41 66 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9576495 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 104 111 176 146 205 180 57 157 206 65 5 113 51 86 85 115 140 90 33 211 174 102 143 200 122 62 163 11 25 192 38 191 214 127 64 72 109 196 129 144 209 207 4 49 108 2 89 189 149 112 50 97 101 81 123 43 116 152 53 31 117 126 137 47 42 55 173 8 79 138 94 96 29 161 93 215 130 48 44 210 185 182 52 74 134 158 179 110 77 95 68 147 40 98 201 141 181 187 83 18 16 199 63 150 164 24 195 118 82 135 162 27 84 193 22 32 58 35 114 120 13 198 142 184 170 39 21 37 6 165 91 204 88 128 41 75 45 10 80 99 139 76 171 20 26 119 60 183 67 202 61 121 34 7 73 124 28 213 78 30 148 178 131 159 12 59 105 17 155 194 212 92 153 9 197 15 23 100 107 87 56 14 166 186 106 103 70 19 66 169 133 69 177 71 160 132 3 154 36 145 46 172 168 54 190 188 136 167 151 203 175 125 156 208 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 60 1 -0.18 10 0.09 11 0.03 12 0.36 13 0.03 14 -0.18 15 0.56 16 -0.15 17 -0.15 18 0.62 19 -0.15 2 -0.57 20 -0.15 21 0.12 22 0.1 23 -0.14 24 0.09 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.14 32 0.54 33 0.18 34 -0.15 35 0.12 36 -0.15 37 -0.15 38 0.28 39 -0.15 4 -0.36 40 -0.15 41 -0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.4 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 57 0.15 58 0.37 59 0.15 6 -0.55 60 0.15 64 0.15 65 0.15 66 0.15 7 -0.49 8 -0.46 9 -0.55 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 13 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 donor 6 10 11 12 13 14 15 rings 6 10 11 16 17 19 20 rings 6 21 23 27 30 33 34 rings 6 22 24 25 26 28 29 rings 6 35 36 37 39 40 41 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 41 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 4 > <PUBCHEM_CONFORMER_ID> 0092202F00000001 > <PUBCHEM_MMFF94_ENERGY> 176.8311 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.08 > <PUBCHEM_SHAPE_FINGERPRINT> 10190108 129 18412543228068260418 10258939 38 18188771639110840760 10939801 23 18343300379181432731 11621639 148 18337391659896773458 12218070 45 18202565086081628175 12925494 130 17762610699832888188 14068700 686 18196369226215257164 14394314 77 18337676313576518419 14395042 24 18334575754477996028 15183329 4 9007059062956531158 15276724 80 18272360963221350294 15347590 135 18187078438812988914 15419008 145 18264191545230680762 15927050 60 17836095837466078575 18393751 57 18410006642196202594 18608769 82 18343294886524403162 19319366 153 17837499910184640189 19611394 137 18042129919565212338 21133410 52 18198333159767090030 21796203 349 17976299882599452275 21987483 16 18259702298403507538 23576562 1 11023523818621683835 24771293 8 18273214230876798910 25019877 29 17775284980317747358 2747138 104 18334585611696777418 3552219 110 18059864947604915704 4149490 64 18044387239350427995 444735 79 18408885118707430104 4756261 7 18411981351735363484 50677037 204 18270664463733837366 550186 72 18338231557879264508 57676310 188 17904205076485116109 6004065 56 18334581290806573451 9961470 85 17909538803270400944 9962374 69 18336828706413840707 9982175 49 18268142248573483895 > <PUBCHEM_SHAPE_MULTIPOLES> 802.23 23.6 6.96 1.39 10.07 7.19 0.27 -10.73 17.32 1.09 -3.34 -1.18 0.1 -0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 1767.139 > <PUBCHEM_SHAPE_VOLUME> 431.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045548: N-(5-chloro-2-methylphenyl)-3-hydroxy-4-[[2-methoxy-5-[(phenylamino)carbonyl]phenyl]azo]naphthalene-2-carboxamide
