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Showing structure for CHEM060802: 2-(1-{2-[3-(Methylthio)anilino]-2-oxoethyl}cyclopentyl)acetic acid
2826326 -OEChem-09192614213D 42 43 0 0 0 0 0 0 0999 V2000 5.7899 -1.0987 0.6385 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2911 -2.4212 -1.3725 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 1.5337 -0.7686 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1729 -2.8444 -0.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7541 0.0748 0.4985 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9187 0.1907 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0702 -0.3568 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3150 1.6513 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8202 0.8749 1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7495 1.8078 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5908 0.1566 0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 -0.6380 -1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 0.6867 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 -2.0760 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0511 0.2938 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 -0.4142 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 1.2130 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3991 -0.1969 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5007 1.4303 -1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5889 0.7253 -1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7704 -0.5926 2.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 -0.9713 1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7712 -0.9595 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2395 1.8965 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 2.3711 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8498 0.6467 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3090 1.3175 2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9876 2.8422 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4506 1.4831 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 0.7773 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3761 -0.8627 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0178 -0.2340 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7100 -0.6250 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -0.6080 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0594 -3.3570 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 -1.1359 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 1.7963 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6499 2.1481 -2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5775 0.9082 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6453 -1.0116 2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8095 0.4972 2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8722 -0.9623 2.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 14 1 0 0 0 0 2 35 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 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 9 1 0 0 0 0 7 22 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 10 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 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2826326 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 108 163 113 158 14 48 76 88 132 122 86 166 123 137 168 74 160 15 165 164 18 126 71 176 37 103 130 63 106 77 155 29 115 125 147 41 101 99 146 120 133 150 119 44 43 141 73 83 90 16 28 159 154 175 129 173 136 118 144 180 75 47 170 84 94 70 93 100 31 92 140 117 40 89 128 80 111 104 181 66 68 152 61 167 105 38 22 127 87 138 64 26 134 69 153 145 139 162 24 55 33 182 98 172 49 91 36 142 56 17 183 143 51 102 35 72 107 54 131 39 177 46 60 116 110 151 97 149 11 185 95 57 174 112 179 109 58 13 9 27 161 114 135 178 25 21 121 19 53 157 50 23 4 169 52 45 12 85 10 82 78 148 184 7 81 62 59 79 171 5 96 6 67 156 34 8 42 2 124 32 30 65 20 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.33 11 0.06 12 0.06 13 0.57 14 0.66 15 0.12 16 -0.15 17 -0.15 18 0.1 19 -0.15 2 -0.65 20 -0.15 21 0.23 3 -0.57 34 0.37 35 0.5 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.55 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 3 2 4 14 anion 5 6 7 8 9 10 rings 6 15 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 002B205600000001 > <PUBCHEM_MMFF94_ENERGY> 61.4983 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.652 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18334011709339120938 10366900 7 16200440143484757752 11045977 3 17346307216332900898 11112241 14 16128651955238611950 11315181 36 16845567621698850856 11405975 8 18201999962521048008 12236239 1 18261117369667286128 12346177 29 17775565368720128149 12422481 6 18338509721668174710 12523318 42 17845641676980529450 12616971 3 18113617893812758086 12633257 1 18343023298024279316 13167823 11 18260834821185868402 13533116 47 17058943151779475374 15250474 111 18335134340982274754 15375358 24 16272209678260864140 15537594 2 18114473326849565140 15788980 27 18335139787021248912 16752209 62 18131061688637436143 17349148 13 17822286886475956216 18186145 218 16081086013095905968 18222031 100 12613047135938078441 19377110 9 18262234559902737576 19433438 15 18334017198333751084 19489759 90 17275103895036650665 200 152 18040718056720070944 20279233 1 15985391083471012892 20281475 54 18335419114340205884 20554085 129 17630876119810949009 20600515 1 17775010084898975120 20645477 70 16732704935568202984 21267235 1 17676780768867416304 21424621 283 17059507214514477225 22224240 67 18059309695277380729 23402539 116 17967249784868369320 23503953 91 18342175570533139856 23557571 272 17346048766512885816 23559900 14 17489323975012571188 23598288 3 17968086487299876893 2838139 119 13540530128321395443 312425 54 18200580424939180162 3268164 11 12468632876383427075 351380 3 17967250867511345170 5104073 3 18339359772815125808 5281201 14 14851606579310025238 5364581 5 17772729792815268840 5385378 56 17914915136384210011 559249 180 18411415085877532119 573450 72 18411979187034864174 5924683 9 17845924242920923887 59755656 215 18058176025273909798 602551 16 18060135487969735438 633830 44 17240204348072801568 67856867 119 18335982086402037972 7064713 232 18272368655311935446 7226269 152 17632578210459501888 9953998 17 18200858627335180706 > <PUBCHEM_SHAPE_MULTIPOLES> 413.43 13.15 2.09 1.56 9.91 0.99 -0.37 0.43 -5.07 -1.77 0.86 0.94 0.24 -2.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 849.215 > <PUBCHEM_SHAPE_VOLUME> 239.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060802: 2-(1-{2-[3-(Methylthio)anilino]-2-oxoethyl}cyclopentyl)acetic acid
