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Showing structure for CHEM019437: Zamifenacin
3086618 -OEChem-10091914103D 60 64 0 1 0 0 0 0 0999 V2000 2.1609 -0.2498 0.4495 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7075 -0.1675 0.9545 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1028 0.9553 -1.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7607 -0.5089 0.8611 N 0 0 1 0 0 0 0 0 0 0 0 0 1.5224 0.0209 1.6961 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1068 0.5398 1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5056 -1.2368 2.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 -2.2758 1.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8428 -1.6714 1.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 0.0232 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9643 -1.0151 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 -0.0282 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3368 -0.4714 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2925 -1.0108 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9199 1.4155 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3528 -0.6279 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5532 0.1780 -1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5688 -1.4164 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 1.9662 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -1.4804 -1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1187 2.1450 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5910 -0.1139 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8168 0.6894 -1.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8167 0.5271 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2417 -2.3213 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3686 3.2941 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3397 -2.3855 -2.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 3.4729 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6272 -2.8059 -1.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5734 4.0473 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6611 0.5125 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0556 0.8182 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 0.9331 2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1721 1.3687 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 -1.6848 2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1894 -0.9713 3.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4582 -3.1167 2.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9392 -2.6796 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3043 -1.4005 2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -2.4834 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0099 0.9065 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5828 0.3574 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4823 -1.3443 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1180 -1.9205 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8898 -0.2529 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1888 -1.1287 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7460 0.2932 -2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0571 -1.0513 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6633 1.3924 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 -1.1593 -1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2451 1.7146 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9988 1.1952 -2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2437 -2.6496 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2438 3.7418 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8624 -2.7611 -3.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8307 4.0589 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1512 -3.5103 -2.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 5.0811 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4941 -0.1689 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0465 1.3848 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 22 1 0 0 0 0 2 31 1 0 0 0 0 3 24 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 45 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 46 1 0 0 0 0 17 23 2 0 0 0 0 17 47 1 0 0 0 0 18 25 1 0 0 0 0 18 48 1 0 0 0 0 19 26 1 0 0 0 0 19 49 1 0 0 0 0 20 27 2 0 0 0 0 20 50 1 0 0 0 0 21 28 2 0 0 0 0 21 51 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 25 29 2 0 0 0 0 25 53 1 0 0 0 0 26 30 2 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3086618 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 96 44 123 108 203 117 145 184 28 11 78 177 159 16 20 168 178 58 169 93 140 39 100 161 137 98 173 13 89 191 175 51 92 115 162 202 8 128 94 23 143 152 165 102 138 14 12 156 52 18 179 65 37 106 183 196 74 105 87 99 25 63 86 29 48 134 73 27 85 132 119 189 157 42 66 113 172 139 160 75 127 77 133 80 136 4 130 103 188 146 180 125 155 30 204 109 181 10 198 199 190 50 187 122 35 197 167 195 201 114 62 97 110 176 64 49 38 43 205 141 68 116 19 118 31 166 111 163 33 17 171 135 5 170 3 158 76 7 55 185 142 88 54 112 124 69 104 47 192 153 21 120 72 126 83 107 24 45 154 200 70 67 59 15 164 71 193 121 56 149 53 101 194 2 81 129 95 57 131 61 41 150 79 46 26 91 144 84 186 148 36 32 82 60 151 147 6 34 40 22 90 174 182 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 42 1 -0.56 10 0.27 11 0.14 12 0.57 13 -0.14 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.56 4 -0.81 46 0.15 47 0.15 48 0.15 49 0.15 5 0.28 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 5 2 3 22 24 31 rings 6 13 16 17 22 23 24 rings 6 14 18 20 25 27 29 rings 6 15 19 21 26 28 30 rings 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 002F191A00000001 > <PUBCHEM_MMFF94_ENERGY> 78.8667 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.83 > <PUBCHEM_SHAPE_FINGERPRINT> 10554248 39 18131638889228632471 11017883 126 17988925518085639862 11069576 57 17346609543291561478 11135609 127 18201430441431440768 11578080 2 17459762604536482222 11720765 8 18337952295316625846 11828532 37 17967827058205660386 11966995 178 18186518775063091885 12107698 1 18341613668530724532 13540713 4 17970647383420527618 14068700 675 17631180680585353002 14904525 67 18410568462832272657 15119646 104 17275106106686332159 15183329 4 15913331308322739537 15840311 113 18335142008010153117 19304144 158 18122056778484076384 19304671 126 18409167718723115977 19309040 13 18123193664917353828 19311894 1 17764031264275748588 20715895 44 18114738351912212808 21033648 29 17386007333731241616 21223535 225 18265057924984148673 23081809 10 17274830155675530155 23559900 14 18409454717560584258 27425 322 18262231247971561135 3004659 81 18060136514250829506 34797466 226 18409164433310329005 3534868 343 17703241645798237616 376196 1 17830168362044751088 397830 11 18189626102118196819 4066623 53 18114467765263199348 4093350 32 18343016714039796428 44317340 157 18408605889634813179 46194498 28 18412262818338378524 5109719 28 17676778677329541745 513532 50 18187081767755196142 5223283 242 18336554806894042958 5951187 136 18186799223357918328 59682541 52 18131071532506753706 60123966 16 18409452514047052372 9658208 31 17386012813925272442 > <PUBCHEM_SHAPE_MULTIPOLES> 615.38 22.53 3.53 2.09 47.21 2.89 -0.1 3.06 8.78 -10.63 1.01 -0.63 -1.31 2.98 > <PUBCHEM_SHAPE_SELFOVERLAP> 1340.961 > <PUBCHEM_SHAPE_VOLUME> 333.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019437: Zamifenacin
