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Showing structure for CHEM060788: 2-({2-[(1-Benzylpiperidin-4-yl)amino]-2-oxoethyl}thio)acetic acid
2826245 -OEChem-09192614073D 44 45 0 0 0 0 0 0 0999 V2000 4.6681 0.7329 0.4550 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 -1.5838 -1.4205 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1466 3.6865 0.6092 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0574 3.4225 -0.5929 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6493 -1.5566 0.3285 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0172 -1.8228 0.1825 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 -2.3556 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0721 -3.3172 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 -1.2327 -1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 -2.5817 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -0.5666 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5775 -0.8994 1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 0.0984 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2842 -1.4801 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 1.4166 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6716 -0.3140 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 -0.9642 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8502 2.3411 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4848 0.6107 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0741 1.9382 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0236 1.4827 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 2.9451 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4966 -2.9113 -1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 -3.8803 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 -4.0514 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.4747 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4292 -1.6511 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 -3.3237 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2949 -2.1413 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1916 -0.0057 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3408 0.1501 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 -1.6489 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0425 -0.4019 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7725 -1.6396 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0938 1.7499 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0003 -1.3458 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6901 -0.9939 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0661 -1.5997 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5320 3.3755 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4378 0.2970 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7077 2.6582 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4017 1.0356 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5468 1.3647 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2388 4.6382 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 14 2 0 0 0 0 3 22 1 0 0 0 0 3 44 1 0 0 0 0 4 22 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2826245 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 189 137 113 125 53 49 17 167 111 66 184 165 24 75 94 69 9 23 141 133 65 166 129 131 29 140 177 88 10 172 179 36 186 146 151 175 187 59 50 105 38 54 117 122 77 180 116 63 114 161 31 119 51 92 168 147 190 43 86 47 11 138 164 150 112 46 101 152 68 80 32 143 90 57 64 136 26 1 126 61 48 107 163 191 110 79 124 3 156 15 178 62 148 108 34 81 102 157 84 41 106 28 60 115 100 128 193 44 5 158 149 13 93 144 55 18 194 73 162 120 154 33 142 72 52 74 99 45 121 155 12 159 96 91 134 130 109 22 89 25 103 160 169 39 182 171 8 85 192 30 132 127 78 2 123 42 173 82 104 183 21 170 97 76 95 98 7 56 37 135 83 27 185 176 70 139 87 19 174 188 71 153 181 58 67 6 14 16 145 118 195 20 40 35 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.46 10 0.27 11 0.27 12 0.41 13 -0.14 14 0.57 15 -0.15 16 -0.15 17 0.29 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.29 22 0.66 3 -0.65 34 0.37 35 0.15 36 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 44 0.5 5 -0.81 6 -0.73 7 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 3 3 4 22 anion 6 13 15 16 18 19 20 rings 6 5 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 2 > <PUBCHEM_CONFORMER_ID> 002B200500000004 > <PUBCHEM_MMFF94_ENERGY> 39.2709 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.653 > <PUBCHEM_SHAPE_FINGERPRINT> 10763959 59 18338521841938880942 10871710 139 17476080601709780662 11370993 70 18410009961598929617 12100795 323 18262512735907137420 12596602 18 14201984301534752621 12633257 1 18188473775219124514 12769317 202 18338506427000438561 13402501 40 18336543824504534964 13583140 156 18187653483220346299 14251764 3 17896302663040677549 14251764 38 18411702062955483193 14466204 15 18191861232767868690 14468879 13 18189900996592898937 14848178 96 18410856551213716609 14957384 54 18334850645459544970 15003188 100 18412822460903283039 15003188 8 18268413802334717232 15238133 3 18260268543329287402 15322535 138 17477754045597292104 15848702 68 18409445878327815626 16760501 71 18197510532608342489 20554085 129 16732978675430522553 20621476 13 18411420587783405228 20715895 44 18339354171777046249 21315763 129 18338230471141157739 21388113 180 18408605889466209533 21475661 188 18335699429591266074 21860390 5 18201162044613718516 23227448 37 18341890814143678871 23559900 14 18339364037285718074 245318 6 17969235592815014236 325973 47 18410294717905099129 3298306 158 18270677692101343977 3459 39 16082198599115782829 345986 75 17028229308349748002 34797466 226 17917148304424361703 351380 180 18410571743442442203 474 4 18413385423620332227 5048184 11 18195250146722339888 5312510 48 18338233744312997349 53794403 172 18336552715134538116 7288768 16 17678732578010733432 8509985 295 18261383391868604874 > <PUBCHEM_SHAPE_MULTIPOLES> 429.03 11.42 4.26 1.06 5.17 2.14 0.08 7.54 0.73 -3.58 -0.01 -0.07 -0.33 1 > <PUBCHEM_SHAPE_SELFOVERLAP> 865.582 > <PUBCHEM_SHAPE_VOLUME> 250.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060788: 2-({2-[(1-Benzylpiperidin-4-yl)amino]-2-oxoethyl}thio)acetic acid
