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Showing structure for FDB004333 (2-Propenyl glucosinolate)
2723733 -OEChem-10091921523D 39 39 0 1 0 0 0 0 0999 V2000 0.2254 -2.3239 0.4738 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2854 1.4224 1.1235 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 -0.0609 -0.6511 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0209 2.1284 -0.4542 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0072 -0.4412 0.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 -1.8598 1.9666 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 2.1540 -1.8909 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9526 -0.0527 0.5084 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7831 1.7195 0.5523 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3810 1.3041 2.5666 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3847 2.3859 0.5186 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6343 -0.4324 0.7748 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3247 0.8898 -0.5621 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6550 0.0105 0.6445 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8210 1.1687 -0.6305 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7485 -1.2231 0.7029 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2773 -0.8284 0.5385 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4471 1.9430 -1.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3721 -1.6040 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3437 -2.4761 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2297 -2.1503 -1.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2369 -1.6734 -2.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6647 0.3949 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5876 0.5921 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4938 1.7535 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0612 -1.9275 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9506 -0.2444 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6896 1.3688 -2.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9501 2.9130 -1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1819 -1.0040 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9689 1.9236 -0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 -2.6311 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1728 2.6846 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3628 -2.3300 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 -3.5363 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2745 -2.3322 -2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0931 -1.4661 -3.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2139 -1.4807 -2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4272 0.9797 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 2 0 0 0 0 2 11 2 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 13 1 0 0 0 0 4 31 1 0 0 0 0 5 14 1 0 0 0 0 5 30 1 0 0 0 0 6 16 1 0 0 0 0 6 32 1 0 0 0 0 7 18 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 9 39 1 0 0 0 0 12 19 2 3 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2723733 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 125 110 111 90 130 35 23 27 73 87 134 108 34 88 18 104 32 115 7 120 150 51 118 141 124 122 91 2 94 81 127 21 44 136 17 96 6 62 135 79 57 52 68 123 50 131 149 24 107 63 65 129 55 8 12 109 116 46 64 103 9 98 42 132 28 37 148 82 3 144 60 74 93 41 76 106 10 146 77 143 38 70 67 30 101 75 133 33 19 140 59 128 71 36 29 102 66 92 114 117 47 61 56 99 113 48 69 49 16 139 78 43 112 4 15 58 14 11 40 80 39 86 13 83 20 142 89 121 137 119 95 105 26 53 45 145 138 5 85 84 72 54 100 25 31 97 22 126 147 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.37 10 -0.65 11 -0.65 12 -0.51 13 0.28 14 0.28 15 0.28 16 0.28 17 0.51 18 0.28 19 0.53 2 1.67 20 0.2 21 -0.29 22 -0.3 3 -0.56 30 0.4 31 0.4 32 0.4 33 0.4 36 0.15 37 0.15 38 0.15 39 0.5 4 -0.68 5 -0.68 6 -0.68 7 -0.68 8 -0.12 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 9 acceptor 4 2 9 10 11 anion 6 3 13 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00298F9500000001 > <PUBCHEM_MMFF94_ENERGY> 39.7626 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.279 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18040158418386576984 11582403 64 14617654594842898794 11640471 11 18342184336318765899 12553582 1 17822565028611097882 12788726 201 18058167409448317839 14464042 87 18269268122974455007 14790565 3 17461746161888725484 17980427 23 18270112539214503260 18219364 16 17168418376077103967 192875 21 18196078052785946726 20261772 1 18261116231738297104 20739085 24 17531257175337584156 21197605 99 17683233669715579933 21524375 3 18200880552631542971 22620623 9 16773503473952604407 23184049 59 18188497860868271144 23419403 2 17119947505414799881 23557571 272 17131827707357761811 23559900 14 17489034764942314582 23598288 3 18270687575290564299 23598291 2 18409445903712958830 2748010 2 17182765581433448910 4409770 3 15310984332617873123 57100710 210 17131259289742259046 57100710 29 18412823581895041443 633830 44 18189349003654846310 6438718 38 18130798888072578503 7471813 234 17984403407100892710 7615 1 18339067272399182378 7832392 63 18409455790737775490 > <PUBCHEM_SHAPE_MULTIPOLES> 402.64 8.16 3.11 2.12 2.09 0.13 -0.67 2.23 1.4 -2.1 -0.42 -1.52 0.07 -3.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 777.805 > <PUBCHEM_SHAPE_VOLUME> 244.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB004333 (2-Propenyl glucosinolate)
