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Showing structure for CHEM004546: Carbamothioic acid, dipropyl-, S-(phenylmethyl) ester
62020 -OEChem-10091907443D 38 38 0 0 0 0 0 0 0999 V2000 -0.2043 0.1857 0.1034 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 -1.7246 -0.9411 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 0.0357 -0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7973 -0.5052 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 1.3318 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3809 -1.3755 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4661 2.5006 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -0.6365 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7562 -1.9267 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5173 3.8527 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 -1.0073 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 -0.5463 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 0.2088 -1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4400 -0.8812 1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8255 0.6364 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7404 -0.4536 1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4333 0.3052 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 0.3179 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 -1.1143 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4441 1.3880 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7149 1.4100 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4561 -0.7980 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7021 -2.2112 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 2.4350 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5564 2.4506 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4695 -1.1148 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1362 -2.5452 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7118 -2.5451 -0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 3.9581 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 4.6614 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6669 3.9740 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 -1.1790 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2636 -1.9720 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0614 0.4735 -2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9097 -1.4709 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3648 1.2276 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2136 -0.7111 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4458 0.6383 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 62020 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 126 87 73 30 24 98 145 40 45 111 128 11 143 86 48 66 5 114 136 122 79 43 65 16 148 97 134 135 39 85 113 93 132 121 17 69 19 56 131 26 76 80 41 71 99 95 67 81 107 46 90 108 102 140 112 139 75 33 147 91 104 138 82 100 29 42 53 20 18 144 4 13 106 142 15 36 88 141 77 58 59 124 103 10 27 37 89 62 12 3 9 61 92 118 120 115 51 125 129 25 6 94 64 68 137 123 2 78 7 116 84 47 38 117 101 55 83 130 105 119 72 28 70 127 133 34 146 63 110 22 54 50 57 44 14 32 31 109 23 96 49 52 74 21 8 35 60 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.37 11 0.37 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.57 3 -0.66 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.3 5 0.3 8 0.77 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 10 hydrophobe 1 9 hydrophobe 6 12 13 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 0000F24400000001 > <PUBCHEM_MMFF94_ENERGY> 26.4952 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11045977 3 18113057147051212675 11089746 13 18336539448412453759 11405975 8 18409730698646401619 11545043 162 17603870000871464051 12507557 5 18412543210593011587 12616971 3 17988926691159414389 12633257 1 18343301470102567575 13583140 156 18259698991494505203 13631057 29 10666103388106688697 13675066 3 17968096460361234487 14341114 176 18259708899514123424 14466204 15 18266455399809406824 15961568 22 14189568663668730618 18186145 218 18343025531333199175 18785283 64 18336549433990065676 192875 21 18202567267502579864 19433438 15 17704070711877436869 19433438 28 18040155128357290257 19489759 90 15267055930862738971 20286276 3 18193279817553643506 20832881 197 18114740439376737786 21065198 57 18334296513047439331 21065201 7 16877940564204369337 21315763 129 18411418389292704813 21709351 56 18342449353086429879 2297311 6 16805611330717846039 23402539 116 14261340337000724450 23557571 272 17022900112975947135 23559900 14 18335415785561132136 2838139 119 18340199684510771421 474 4 18271245035853378961 5104073 3 18340774852901851563 53777708 50 18055626463350420254 7495541 125 18259991487114262522 90127 26 18040996267569115961 9841814 1 18261945302666625072 9971528 1 17417817210382564438 > <PUBCHEM_SHAPE_MULTIPOLES> 342.85 12.78 2.66 1.05 3.8 3.36 -0.07 -3.52 -1.92 -5.07 -0.26 0.89 -0.12 0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 663.607 > <PUBCHEM_SHAPE_VOLUME> 209.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004546: Carbamothioic acid, dipropyl-, S-(phenylmethyl) ester
