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Showing structure for CHEM044578: Ethyl 3-amino-4-[2-(phthalimido)ethoxy]crotonate
57376450 -OEChem-10101915523D 41 42 0 0 0 0 0 0 0999 V2000 0.4614 1.4620 0.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2615 -0.4195 1.9197 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8873 2.2031 -0.8540 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8795 -0.0922 0.0923 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 -1.7791 -0.5066 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 1.2367 0.6402 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8193 -0.8012 -1.0805 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5432 2.3965 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9288 -0.0936 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1434 -0.8799 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1141 -0.0262 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4129 1.2741 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 2.5936 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9919 -0.6153 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3797 -2.2290 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4525 -2.7794 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2506 -1.9805 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5555 1.6020 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 0.3774 -0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7244 0.5249 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6785 -0.6060 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9351 -1.0463 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1950 -0.3221 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 3.2815 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1461 2.2487 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1642 3.4931 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 2.7176 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 -2.8435 1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6054 -0.0016 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6761 -3.8384 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0782 -2.4348 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 1.7048 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 2.5146 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1171 1.5120 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3365 -1.6706 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 -0.8022 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6538 -1.7792 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1068 -1.5612 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4788 0.4272 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0332 0.2127 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0242 -1.0231 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 21 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 19 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 13 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 3 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 57376450 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 56 121 61 15 77 37 25 134 60 141 73 133 142 66 156 54 36 123 64 34 78 82 112 144 26 153 10 19 28 13 130 38 35 42 162 53 161 99 5 139 81 55 59 41 108 16 157 148 94 58 149 138 31 93 120 98 80 30 110 137 32 62 105 145 100 65 136 101 71 72 83 111 91 23 50 97 27 125 45 107 109 85 7 9 132 14 116 124 2 114 75 69 20 119 40 67 150 127 152 43 22 57 74 113 154 140 146 163 11 17 84 115 86 104 151 128 117 135 96 6 79 4 46 143 47 126 52 39 24 49 129 155 147 18 12 158 131 63 102 159 76 29 103 21 70 122 118 3 160 89 48 88 51 33 95 68 87 106 8 92 44 90 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.56 10 0.09 11 0.54 12 0.54 13 0.28 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.42 19 -0.04 2 -0.57 20 -0.14 21 0.71 22 0.28 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 34 0.15 35 0.4 36 0.4 4 -0.43 5 -0.57 6 -0.42 7 -0.9 8 0.3 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 cation 1 7 donor 5 6 9 10 11 12 rings 6 9 10 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 5 > <PUBCHEM_CONFORMER_ID> 036B7EC200000001 > <PUBCHEM_MMFF94_ENERGY> 47.3869 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.689 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 10953456311113696973 10693767 8 17767109171432773255 11273773 118 12175630551337633624 11315181 36 18186804690534794284 12390115 104 8646773317507021437 13782708 43 17631466575125759566 13911882 115 17774731870471971862 14257110 125 9151178644889088099 14866123 147 18412834577934375057 15183329 4 14996275916988034642 15352361 1 18412548742669033975 17857418 61 18040716923249365248 19489759 90 18260829293378426626 23402539 116 18335702724047563916 23559900 14 18264764535900196377 255183 313 18050584949461889049 3004659 81 18114175375835078632 339767 52 18408882940995837882 4015057 19 17676779776540658052 4280585 95 18261106370493723396 463206 1 18197220454458709535 5104073 3 18130515222420370041 559249 180 18334574620906894445 5718773 13 18269833275898381159 57527585 103 17679620867310328691 5924683 9 18341899549922458136 6431902 208 18411418423262443006 > <PUBCHEM_SHAPE_MULTIPOLES> 434.02 16.92 2.74 1.13 34.76 0.41 0.22 -10.42 -0.31 -3.39 0.03 -0.55 -0.01 -0.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 914.546 > <PUBCHEM_SHAPE_VOLUME> 245.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044578: Ethyl 3-amino-4-[2-(phthalimido)ethoxy]crotonate
