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Showing structure for CHEM060901: 2-({4-[(2-Aminophenyl)thio]but-2-enyl}thio)aniline
5713752 -OEChem-09192616083D 38 39 0 0 0 0 0 0 0999 V2000 -4.0228 1.3756 1.0371 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2147 0.1164 -0.8878 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8162 -1.2440 2.1715 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 -1.1840 1.6708 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4751 -0.0426 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9147 -0.0383 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9281 2.6361 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8325 1.7188 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9405 -1.1831 0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 -0.6529 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4996 2.2735 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5959 2.0815 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5755 -0.0371 -1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8985 0.4723 -1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5203 -2.2808 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6838 -0.7528 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1550 -1.1348 -2.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2528 0.3725 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6272 -2.2567 -1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6456 -0.2398 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1410 2.7754 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 3.5880 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 2.4887 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 1.6708 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1881 2.1744 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 2.2030 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9935 0.8167 -1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6192 0.9551 -2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1065 -3.1616 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 -1.2274 2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2405 -1.1172 -3.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0017 0.7716 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2998 -3.1112 -1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7001 -0.3173 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4275 -2.0666 2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1088 -0.4567 2.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -1.6222 2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3968 -1.1195 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 10 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 9 1 0 0 0 0 5 13 2 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5713752 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 72 19 182 149 114 21 39 103 15 125 65 68 42 29 49 99 32 24 5 141 76 153 169 174 85 4 177 161 88 70 111 140 62 73 100 130 44 71 160 37 28 50 151 11 118 156 43 64 52 119 146 98 18 154 13 75 184 131 23 55 84 26 120 36 183 109 136 166 27 83 132 181 188 176 91 51 162 190 187 128 173 115 22 116 46 53 17 124 33 170 150 60 104 1 31 179 34 110 152 186 129 165 25 106 113 95 69 57 148 135 147 59 134 58 133 155 107 189 94 82 157 185 41 66 121 16 40 77 54 167 14 159 127 123 138 163 142 164 35 112 139 93 143 105 145 78 81 6 96 9 74 101 137 86 126 168 87 67 89 10 171 30 90 172 144 158 8 20 3 180 92 108 12 175 56 178 122 47 102 38 61 48 79 80 117 7 63 97 45 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.33 10 0.1 11 -0.29 12 -0.29 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.33 20 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.9 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.4 37 0.4 38 0.4 4 -0.9 5 0.1 6 0.1 7 0.37 8 0.37 9 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 3 cation 1 3 donor 1 4 cation 1 4 donor 6 5 9 13 15 17 19 rings 6 6 10 14 16 18 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00572F5800000002 > <PUBCHEM_MMFF94_ENERGY> 66.4644 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.447 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 16845284982485718776 11014199 57 17697590348904343798 11370993 144 16199889270768292062 11552529 35 15913036668448419006 12553582 1 18411135852899850861 12616971 3 17894917300276102436 12633257 1 17418104242725183569 12670545 47 17489299767854340416 12788726 201 18339918191473100041 14081887 123 17988920024911481968 14251757 17 13406795532196464012 17349148 13 17240201032711470584 18927931 339 18411991247503491846 20511986 3 18041268886059758480 20554085 129 17697865987500794057 23402539 116 18408887343574413822 23559900 14 18200864175441734537 23728640 28 18343587326599690345 339767 52 18334569144538631904 445580 42 18334017224261921059 5364581 5 17987501767098396264 602551 16 18059851766719646310 > <PUBCHEM_SHAPE_MULTIPOLES> 409.33 11.48 2.55 1.68 13.76 0.62 0.18 -1.46 0.35 -3.59 -0.03 -0.51 -0.71 -1.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 825.601 > <PUBCHEM_SHAPE_VOLUME> 239.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060901: 2-({4-[(2-Aminophenyl)thio]but-2-enyl}thio)aniline
