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Showing structure for CHEM043737: gallopamil
1234 -OEChem-09292114443D 75 76 0 1 0 0 0 0 0999 V2000 -1.5987 2.5326 -2.6005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9475 2.9254 2.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1159 3.9545 -0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7442 -0.5965 -0.8628 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1002 1.9914 -0.0785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6283 -3.5774 0.2159 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.4861 -1.7912 2.4031 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8084 -1.0650 -0.0564 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1323 -0.9793 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8688 -2.1914 -0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5318 -2.3661 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0774 0.2971 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 -3.4148 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1392 0.0800 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8668 -2.3278 -1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1841 -1.4664 1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8364 1.0106 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 0.8122 -1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 -2.4872 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0012 2.0405 -1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 2.2390 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2432 -4.8695 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 2.7539 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5585 -2.2800 1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5046 -1.1444 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 -1.3923 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1815 0.1542 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 1.7409 -3.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4068 2.3289 3.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 -0.3417 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3055 3.9312 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0565 1.2048 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 0.9569 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9988 -1.9508 -1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6952 3.2876 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8595 -0.7008 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3777 -3.1622 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6574 -2.0093 -1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 -1.4005 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -2.6618 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 -3.1713 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1802 -4.3607 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5229 -0.1504 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9974 0.1308 -1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6932 1.0786 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1398 -2.7402 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2679 -3.0679 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7931 -2.2067 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1668 0.5954 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8604 0.2213 -2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 -1.5373 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 -2.6652 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 -4.9708 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 -5.0274 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5706 -5.6888 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 -2.0717 1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 -3.1867 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8979 -2.4212 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2494 0.3594 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9624 1.6261 -3.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 2.2843 -4.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 0.7792 -3.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4978 2.2319 3.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 1.3811 3.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 3.0110 4.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7392 2.1866 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6138 3.5020 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6704 4.9605 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 3.3601 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0912 -2.5974 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2567 -2.3216 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9676 -1.9692 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4848 3.9874 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6137 3.3391 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7784 3.6145 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 28 1 0 0 0 0 2 21 1 0 0 0 0 2 29 1 0 0 0 0 3 23 1 0 0 0 0 3 31 1 0 0 0 0 4 30 1 0 0 0 0 4 34 1 0 0 0 0 5 33 1 0 0 0 0 5 35 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 7 16 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 17 21 1 0 0 0 0 17 49 1 0 0 0 0 18 20 2 0 0 0 0 18 50 1 0 0 0 0 19 24 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 21 23 2 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 30 1 0 0 0 0 26 58 1 0 0 0 0 27 32 2 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 33 2 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1234 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 69 28 112 122 101 124 76 99 51 47 10 74 53 20 114 67 35 36 94 115 100 88 66 29 72 62 97 2 123 30 107 105 63 12 91 39 82 1 89 68 79 80 90 32 13 120 23 18 83 71 92 59 17 24 110 109 77 48 46 81 26 42 52 118 19 96 6 73 108 113 70 106 49 60 78 56 85 31 14 61 93 86 40 9 84 34 33 25 38 21 37 75 4 43 87 41 64 119 54 65 102 95 117 98 121 111 16 44 57 45 50 8 11 58 116 55 7 22 27 15 125 104 5 103 126 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.36 12 -0.14 13 0.27 16 0.36 17 -0.15 18 -0.15 19 0.27 2 -0.36 20 0.08 21 0.08 22 0.27 23 0.08 24 0.14 25 -0.14 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.36 30 0.08 31 0.28 32 -0.15 33 0.08 34 0.28 35 0.28 4 -0.36 49 0.15 5 -0.36 50 0.15 58 0.15 59 0.15 6 -0.81 66 0.15 7 -0.56 8 0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 acceptor 3 9 14 15 hydrophobe 4 8 9 10 11 hydrophobe 6 12 17 18 20 21 23 rings 6 25 26 27 30 32 33 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 35 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000004D200000003 > <PUBCHEM_MMFF94_ENERGY> 141.9237 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.858 > <PUBCHEM_SHAPE_FINGERPRINT> 10305334 12 17916319242175899273 10670039 82 18409168779949569190 11607047 403 16557086463235076097 1361 2 18337665433691375065 13627167 48 18334584572831345236 14068700 675 18272646879130395169 14279260 333 17559683820334930998 14394314 77 18410293640316207093 14840074 17 18114181968673220895 15001296 14 18042680783823176596 15183329 4 18343869901331531294 15575132 122 18186792574094520567 17809404 112 16443636700853603859 17899979 19 18261391204461465599 19611394 137 17970358220374054379 469060 322 17603596230791808065 497634 4 18341614784874425348 50150288 127 17059789788691365057 50677037 204 18198061585254069968 6371009 1 18340472392857636514 > <PUBCHEM_SHAPE_MULTIPOLES> 680.97 15.07 5.63 2.25 19.23 0.35 0.31 2.55 1.87 0.73 -0.08 -2.81 -1.92 0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 1399.076 > <PUBCHEM_SHAPE_VOLUME> 393.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043737: gallopamil
