{"id":5973,"date":"2026-02-03T15:05:44","date_gmt":"2026-02-03T06:05:44","guid":{"rendered":"https:\/\/matlantis.com\/ja\/?post_type=pfnblog&#038;p=5973"},"modified":"2026-03-19T11:34:13","modified_gmt":"2026-03-19T02:34:13","slug":"how-to-write-smiles","status":"publish","type":"pfnblog","link":"https:\/\/matlantis.com\/ja\/resources\/blog\/how-to-write-smiles\/","title":{"rendered":"\u30bc\u30ed\u304b\u3089\u66f8\u304fSMILES\u8a18\u6cd5"},"content":{"rendered":"\n<p><a href=\"https:\/\/matlantis.com\/ja\/resources\/blog\/what-is-materials-informatics\/\">\u30de\u30c6\u30ea\u30a2\u30eb\u30ba\u30a4\u30f3\u30d5\u30a9\u30de\u30c6\u30a3\u30af\u30b9\uff08MI\uff09<\/a>\u3084\u3001<a href=\"https:\/\/matlantis.com\/ja\/resources\/blog\/dft\/\">DFT\u8a08\u7b97<\/a>\u3001<a href=\"https:\/\/matlantis.com\/ja\/resources\/blog\/md-intro\/\">\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3<\/a>\u306e\u666e\u53ca\u306b\u4f34\u3044\u3001\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u4e0a\u3067\u5206\u5b50\u69cb\u9020\u3092\u5165\u529b\u3059\u308b\u6a5f\u4f1a\u304c\u6025\u5897\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u305d\u306e\u969b\u306b\u3088\u304f\u7528\u3044\u3089\u308c\u308b\u306e\u304c\u3001\u5206\u5b50\u69cb\u9020\u3092\u6587\u5b57\u5217\u3068\u3057\u3066\u6271\u3046SMILES(Simplified Molecular Input Line Entry System)\u8a18\u6cd5\u3067\u3059\u3002\u591a\u304f\u306e\u5316\u5b66\u30bd\u30d5\u30c8\u3067\u5206\u5b50\u69cb\u9020\u3068SMILES\u306e\u76f8\u4e92\u5909\u63db\u304c\u53ef\u80fd\u3067\u3059\u304c\u3001\u3042\u3048\u3066\u300c\u81ea\u529b\u3067\u66f8\u304f\u300d\u30b9\u30ad\u30eb\u3092\u8eab\u306b\u3064\u3051\u308b\u3053\u3068\u3067\u3001\u30c7\u30fc\u30bf\u306b\u5bfe\u3059\u308b\u30a8\u30e9\u30fc\u30c1\u30a7\u30c3\u30af\u3084\u3001\u8a08\u7b97\u7528\u69cb\u9020\u306e\u7d20\u65e9\u3044\u6e96\u5099\u304c\u53ef\u80fd\u306b\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u672c\u8a18\u4e8b\u3067\u306f\u3001SMILES\u306e\u66f8\u304d\u65b9\u3092\u7d39\u4ecb\u3057\u3001\u7c21\u5358\u306a\u5206\u5b50\u304b\u3089\u5c11\u3057\u8907\u96d1\u306a\u74b0\u69cb\u9020\u307e\u3067\u3001\u81ea\u5206\u306e\u624b\u3067\u81ea\u7531\u306b\u8868\u73fe\u3067\u304d\u308b\u3088\u3046\u306b\u306a\u308b\u3053\u3068\u3092\u76ee\u6307\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\"><strong>1. SMILES\u8a18\u6cd5<\/strong><\/h2>\n\n\n\n<p>SMILES(Simplified Molecular Input Line Entry System)\u306f\u3001\u5206\u5b50\u69cb\u9020\u3092\u300c\u6587\u5b57\u5217\u300d\u3067\u8868\u73fe\u3059\u308b\u305f\u3081\u306e\u8a18\u6cd5\u3067\u3059\u3002SMILES\u306e\u57fa\u672c\u30eb\u30fc\u30eb\u306f\u3001\u6c34\u7d20\u539f\u5b50\u3092\u7701\u7565\u3057\u3001\u539f\u5b50\u540c\u58eb\u306e\u3064\u306a\u304c\u308a\u3092\u4e00\u7b46\u66f8\u304d\u306e\u8981\u9818\u3067\u8a18\u8ff0\u3057\u307e\u3059\u3002\u3053\u3053\u3067\u306f\u3001\u5177\u4f53\u7684\u306a\u69cb\u9020\u3092\u63cf\u753b\u3057\u306a\u304c\u3089\u5c11\u3057\u305a\u3064\u30eb\u30fc\u30eb\u3092\u89e3\u8aac\u3057\u3066\u3044\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\"><strong>1-1. \u76f4\u9396\u5206\u5b50\u306eSMILES<\/strong><\/h3>\n\n\n\n<p>\u307e\u305a\u306f\u3001\u76f4\u9396\u5206\u5b50\u306eSMILES\u3092\u7d39\u4ecb\u3057\u307e\u3059\u3002\u7d50\u5408\u304c\u5358\u7d50\u5408\u306e\u307f\u306e\u76f4\u9396\u5206\u5b50\u306f\u7aef\u304b\u3089\u9806\u756a\u306b\u5143\u7d20\u8a18\u53f7\u3092\u66f8\u304f\u3060\u3051\u3067\u3059\u3002\u6709\u6a5f\u5316\u5b66\u3067\u983b\u51fa\u3059\u308bB, C, N, O, P, S, F, Cl, Br, I\u306f\u305d\u306e\u307e\u307e\u8a18\u8f09\u3067\u304d\u307e\u3059\u304c\u3001\u305d\u306e\u4ed6\u306e\u5143\u7d20\u306f<code>[ ]<\/code>\u3067\u56f2\u3080\u5fc5\u8981\u304c\u3042\u308a\u307e\u3059\u3002\u5177\u4f53\u4f8b\u3092Figure 1\u306b\u793a\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"900\" height=\"600\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2026\/01\/image-1.png\" alt=\"Figure 1. \u76f4\u9396\u5206\u5b50\u306e\u69cb\u9020\u3068SMILES\" class=\"wp-image-5975\"\/><\/figure>\n\n\n\n<h5 class=\"wp-block-heading has-text-align-center\">Figure 1. \u76f4\u9396\u5206\u5b50\u306e\u69cb\u9020\u3068SMILES<\/h5>\n\n\n\n<p>\u3010\u6ce8\u610f\u3011SMILES\u306f\u4e00\u610f\u306b\u306f\u5b9a\u307e\u308a\u307e\u305b\u3093<\/p>\n\n\n\n<p>\u540c\u3058\u5206\u5b50\u69cb\u9020\u3067\u3042\u3063\u3066\u3082\u3001\u66f8\u304d\u51fa\u3057\u306e\u539f\u5b50\u306b\u3088\u3063\u3066SMILES\u306f\u5909\u308f\u308a\u307e\u3059\u3002\u4f8b\u3048\u3070\u3001\u30d7\u30ed\u30d1\u30ce\u30fc\u30eb\u3067\u3042\u308c\u3070\u3001<code>CCCO<\/code>\n\u3067\u3082<code>OCCC<\/code>\u3067\u3082\u6b63\u89e3\u3067\u3059\u3002\u4e00\u610f\u306b\u5b9a\u3081\u308b\u300cCanonical SMILES\u300d\u3068\u3044\u3046\u8868\u73fe\u6cd5\u3082\u3042\u308a\u307e\u3059\u304c\u3001\u307e\u305a\u306f\u6c17\u306b\u305b\u305a\u66f8\u3044\u3066\u307f\u307e\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<p>\u3053\u3053\u307e\u3067\u306f\u5358\u7d50\u5408\u306e\u307f\u304b\u3089\u306a\u308b\u5206\u5b50\u3092\u63cf\u753b\u3057\u3066\u304d\u307e\u3057\u305f\u3002\u5358\u7d50\u5408\u4ee5\u5916\u306e\u7d50\u5408\u304c\u3042\u308b\u5834\u5408\u306f\u3001\u539f\u5b50\u3068\u539f\u5b50\u306e\u9593\u306b\u4ee5\u4e0b\u306e\u7d50\u5408\u8a18\u53f7\u3092\u631f\u307f\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u5358\u7d50\u5408\uff1a<code>-<\/code>(\u901a\u5e38\u306f\u7701\u7565\u3057\u307e\u3059)<\/p>\n\n\n\n<p>\u4e8c\u91cd\u7d50\u5408\uff1a<code>=<\/code><\/p>\n\n\n\n<p>\u4e09\u91cd\u7d50\u5408\uff1a<code>#<\/code><\/p>\n\n\n\n<p>\u3053\u308c\u3089\u3092\u7528\u3044\u3066\u3001\u591a\u91cd\u7d50\u5408\u3092\u6709\u3059\u308b\u76f4\u9396\u5206\u5b50\u306e\u69cb\u9020\u3068SMILES\u306e\u5177\u4f53\u4f8b\u3092Figure 2\u306b\u793a\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"900\" height=\"300\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2026\/01\/image-2.png\" alt=\"Figure 2. \u591a\u91cd\u7d50\u5408\u3092\u6709\u3059\u308b\u76f4\u9396\u5206\u5b50\u306e\u69cb\u9020\u3068SMILE\" class=\"wp-image-5976\"\/><\/figure>\n\n\n\n<h5 class=\"wp-block-heading has-text-align-center\">Figure 2. \u591a\u91cd\u7d50\u5408\u3092\u6709\u3059\u308b\u76f4\u9396\u5206\u5b50\u306e\u69cb\u9020\u3068SMILE<\/h5>\n\n\n\n<h3 class=\"wp-block-heading\"><strong>1-2. \u5206\u5c90\u69cb\u9020\u3092\u6709\u3059\u308b\u5206\u5b50\u306eSMILES<\/strong><\/h3>\n\n\n\n<p>\u3053\u3053\u304b\u3089\u5c11\u3057\u305a\u3064\u8907\u96d1\u306b\u306a\u308a\u307e\u3059\u3002\u5206\u5c90\u3057\u3066\u3044\u308b\u5206\u5b50\u69cb\u9020\u3092\u66f8\u304f\u969b\u306f\u3001\u307e\u305a\u4e00\u7b46\u66f8\u304d\u3067\u304d\u308b\u300c\u5e79\u300d\u3092\u6c7a\u3081\u307e\u3059\u3002\u5e79\u306f\u3069\u3053\u306b\u8a2d\u5b9a\u3057\u3066\u3082\u69cb\u308f\u306a\u3044\u306e\u3067\u3059\u304c\u3001\u9577\u3044\u69cb\u9020\u3092\u5e79\u3068\u3057\u305f\u65b9\u304c\u90fd\u5408\u304c\u3044\u3044\u5834\u5408\u304c\u591a\u3044\u3067\u3059\u3002\u305d\u306e\u5f8c\u3001\u679d\u5206\u304b\u308c\u3057\u3066\u3044\u308b\u539f\u5b50\u306e\u5f8c\u308d\u306b\u5206\u5c90\u69cb\u9020\u3092<code style=\"\nfont-weight:600;padding:0.12em 0.35em;border-radius:4px;background:rgba(0,0,0,0.06);border:1px solid rgba(0,0,0,0.08);white-space:nowrap;color:#d73a49;line-height:1.2;\">( )<\/code>\u3067\u62ec\u308a\u3001\u8a18\u8f09\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u5b9f\u969b\u306b\u4f8b\u3092\u898b\u3066\u307f\u307e\u3057\u3087\u3046\u3002\u307e\u305a\u30013-\u30e1\u30c1\u30eb\u30d8\u30ad\u30b5\u30f3\u306e\u5206\u5b50\u69cb\u9020\u3092\u63cf\u753b\u3057\u307e\u3059\u3002\u5404\u539f\u5b50\u306b\u306f\u30a4\u30f3\u30c7\u30c3\u30af\u30b9\u304c\u632f\u3063\u3066\u3042\u308a\u307e\u3059\u3002\u307e\u305a\u306f\u3001\u5e79\u3092\u6c7a\u3081\u307e\u3059\u3002\u539f\u5b50index:0,1,2,4,5,6\u3067\u7e4b\u304c\u3063\u305f\u69cb\u9020\u304c\u76f4\u9396\u3067\u9577\u3044\u69cb\u9020\u306a\u306e\u3067\u3001\u3053\u3053\u3092\u5e79\u3068\u3057\u307e\u3059\u3002\u307e\u305a\u306f\u3001\u5e79\u306e\u69cb\u9020\u306eSMILES\u3092\u8a18\u8f09\u3057\u307e\u3059\u3002\u4eca\u56de\u3067\u3042\u308c\u3070\u3001<code>CCCCCC<\/code>\u3068\u306a\u308a\u307e\u3059\u3002\u305d\u3057\u3066\u3001\u524d\u304b\u30893\u756a\u76ee\u306e\u70ad\u7d20\uff08\u539f\u5b50index:2\uff09\u304b\u3089\u30e1\u30c1\u30eb\u57fa\u304c\u5206\u5c90\u3057\u3066\u3044\u308b\u306e\u3067\u3001SMILES\u306e\u524d\u304b\u30893\u756a\u76ee\u306e\u70ad\u7d20\u306e\u5f8c\u308d\u306b<code>(C)<\/code>\u3068\u8a18\u8f09\u3057\u3066\u3001<code>CCC(C)CCC<\/code>\u3068\u3057\u3066\u5b8c\u6210\u3067\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"400\" height=\"300\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2026\/01\/image-3.png\" alt=\"Figure 3. 3-\u30e1\u30c1\u30eb\u30d8\u30ad\u30b5\u30f3\u306e\u69cb\u9020\uff08\u8d64\u3044\u90e8\u5206\u306f\u5e79\uff09\" class=\"wp-image-5977\" style=\"width:400px\"\/><\/figure>\n\n\n\n<h5 class=\"wp-block-heading has-text-align-center\">Figure 3. 3-\u30e1\u30c1\u30eb\u30d8\u30ad\u30b5\u30f3\u306e\u69cb\u9020\uff08\u8d64\u3044\u90e8\u5206\u306f\u5e79\uff09<\/h5>\n\n\n\n<p>\u5206\u5c90\u304c\u8907\u6570\u3042\u308b\u5834\u5408\u306f\u3001\u305d\u308c\u305e\u308c\u3001\u5206\u5c90\u3057\u3066\u3044\u308b\u539f\u5b50\u306e\u5f8c\u308d\u306b\u5206\u5c90\u69cb\u9020\u3092<code>( )<\/code>\u3067\u62ec\u308a\u3001\u8a18\u8f09\u3057\u307e\u3059\u3002\u4ee5\u4e0b\u306b\u793a\u30593,4-\u30b8\u30e1\u30c1\u30eb\u30d8\u30ad\u30b5\u30f3\u3092\u4f8b\u306bSMILES\u3092\u66f8\u3044\u3066\u307f\u307e\u3059\u3002<\/p>\n\n\n\n<p>3-\u30e1\u30c1\u30eb\u30d8\u30ad\u30b5\u30f3\u306e\u3068\u304d\u3068\u540c\u69d8\u306b\u5e79\u3092\u6c7a\u3081\u307e\u3059\u3002\u4eca\u56de\u306f\u539f\u5b50index:0,1,2,4,6,7\u3067\u7e4b\u304c\u3063\u305f\u69cb\u9020\u3092\u5e79\u3068\u3059\u308b\u3068\u3001\u5e79\u306eSMILES\u306f<code>CCCCCC<\/code>\u3068\u306a\u308a\u307e\u3059\u3002\u305d\u3057\u3066\u3001\u524d\u304b\u30893\u756a\u76ee\u30684\u756a\u76ee\u306e\u70ad\u7d20\u304b\u3089\u30e1\u30c1\u30eb\u57fa\u304c\u5206\u5c90\u3057\u3066\u3044\u308b\u306e\u3067\u3001SMILES\u306e\u524d\u304b\u30893\u756a\u76ee\u30684\u756a\u76ee\u306e\u70ad\u7d20\u306e\u5f8c\u308d\u306b<code>(C)<\/code>\u3068\u8a18\u8f09\u3057\u3066\u3001<code>CCC(C)C(C)CC<\/code>\u3068\u3057\u3066\u5b8c\u6210\u3067\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"400\" height=\"300\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2026\/01\/image-4.png\" alt=\"Figure 4. 3,4-\u30b8\u30e1\u30c1\u30eb\u30d8\u30ad\u30b5\u30f3\u306e\u69cb\u9020\uff08\u8d64\u3044\u90e8\u5206\u306f\u5e79\uff09\" class=\"wp-image-5978\" style=\"width:400px\"\/><\/figure>\n\n\n\n<h5 class=\"wp-block-heading has-text-align-center\">Figure 4. 3,4-\u30b8\u30e1\u30c1\u30eb\u30d8\u30ad\u30b5\u30f3\u306e\u69cb\u9020\uff08\u8d64\u3044\u90e8\u5206\u306f\u5e79\uff09<\/h5>\n\n\n\n<p>\u540c\u3058\u539f\u5b50\u304b\u3089\u8907\u6570\u306e\u5206\u5c90\u69cb\u9020\u304c\u51fa\u3066\u3044\u308b\u5834\u5408\u3067\u3082\u3001\u5206\u5c90\u3057\u3066\u3044\u308b\u539f\u5b50\u306e\u5f8c\u308d\u306b\u5206\u5c90\u69cb\u9020\u3092\u9023\u7d9a\u3067\u8a18\u8f09\u3059\u308c\u3070\u554f\u984c\u3042\u308a\u307e\u305b\u3093\u30023,3-\u30b8\u30e1\u30c1\u30eb\u30d8\u30ad\u30b5\u30f3\u3067\u3042\u308c\u3070\u3001<code>CCC(C)(C)CCC<\/code>\u3068\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u5206\u5c90\u90e8\u5206\u304c\u5358\u7d50\u5408\u4ee5\u5916\u3067\u7d50\u5408\u3057\u3066\u3044\u308b\u5834\u5408\u306f\u3001\u7d50\u5408\u60c5\u5831\u3082\u542b\u3081\u3066<code>( )<\/code>\u3067\u62ec\u308a\u307e\u3059\u3002\u4f8b\u3048\u3070\u3001\u30d8\u30ad\u30b5\u30f3\u9178\u3092\u4f8b\u306b\u66f8\u3044\u3066\u307f\u307e\u3059\u3002\u3053\u308c\u307e\u3067\u540c\u69d8\u306b\u5e79\u3092\u6c7a\u3081\u307e\u3059\u3002\u4eca\u56de\u306f\u539f\u5b50index:0,1,2,3,4,5,7\u306e\u90e8\u5206\u69cb\u9020\u3092\u5e79\u3068\u3057\u3001\u5e79\u306eSMILES\u306f<code>CCCCCO<\/code>\u3068\u306a\u308a\u307e\u3059\u3002\u6700\u5f8c\u306e\u70ad\u7d20\u304b\u3089\u4e8c\u91cd\u7d50\u5408\u306e\u9178\u7d20\u304c\u5206\u5c90\u3057\u3066\u3044\u308b\u305f\u3081\u3001<code>(=O)<\/code>\u3092\u6700\u5f8c\u306e\u70ad\u7d20\u306e\u5f8c\u306b\u5165\u308c\u3001<code>CCCCC(=O)O<\/code>\u3068\u306a\u308a\u3001\u5b8c\u6210\u3067\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"400\" height=\"166\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2026\/01\/image-5.png\" alt=\"Figure 5. \u30d8\u30ad\u30b5\u30f3\u9178\u306e\u69cb\u9020\uff08\u8d64\u3044\u90e8\u5206\u306f\u5e79\uff09\" class=\"wp-image-5979\" style=\"width:400px\"\/><\/figure>\n\n\n\n<h5 class=\"wp-block-heading has-text-align-center\">Figure 5. \u30d8\u30ad\u30b5\u30f3\u9178\u306e\u69cb\u9020\uff08\u8d64\u3044\u90e8\u5206\u306f\u5e79\uff09<\/h5>\n\n\n\n<h3 class=\"wp-block-heading\"><strong>1-3. \u74b0\u72b6\u69cb\u9020\u3092\u6709\u3059\u308b\u5206\u5b50\u306eSMILES<\/strong><\/h3>\n\n\n\n<p>\u6b21\u306b\u3001\u30b7\u30af\u30ed\u30d8\u30ad\u30b5\u30f3\u3084\u30d9\u30f3\u30bc\u30f3\u306e\u3088\u3046\u306b\u74b0\u69cb\u9020\u3092\u6709\u3059\u308b\u5206\u5b50\u306f\u3069\u306e\u3088\u3046\u306b\u66f8\u3051\u3070\u3044\u3044\u304b\u3092\u7d39\u4ecb\u3057\u307e\u3059\u3002\u74b0\u69cb\u9020\u306f\u300c\u96e2\u308c\u3066\u3044\u308b\u539f\u5b50\u540c\u58eb\u304c\u7d50\u5408\u3057\u3066\u74b0\u5316\u3057\u3066\u3044\u308b\u300d\u3068\u6349\u3048\u3001\u7d50\u5408\u3059\u308b\u539f\u5b50\u540c\u58eb\u306e\u5f8c\u308d\u306b\u540c\u3058\u6570\u5b57\u3092\u4ed8\u3051\u308b\u3053\u3068\u3067\u7d50\u5408\u3092\u8868\u73fe\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u307e\u305a\u3001\u7c21\u5358\u306a\u74b0\u72b6\u69cb\u9020\u3092\u6709\u3059\u308b\u30b7\u30af\u30ed\u30d8\u30ad\u30b5\u30f3\u3092\u4f8b\u306b\u8003\u3048\u3066\u307f\u307e\u3057\u3087\u3046\u3002\u30b7\u30af\u30ed\u30d8\u30ad\u30b5\u30f3\u306e\u5e79\u3092\u539f\u5b50index:0,1,2,3,4,5\u304c\u7e4b\u304c\u3063\u305f\u69cb\u9020(SMILES:<code>CCCCCC<\/code>)\u3068\u898b\u308b\u3068\u3001\u30b7\u30af\u30ed\u30d8\u30ad\u30b5\u30f3\u306f\u5e79\u306e\u672b\u7aef(index:0,5)\u304c\u7d50\u5408\u3057\u305f\u3082\u306e\u3067\u3042\u308b\u305f\u3081\u3001\u7d50\u5408\u3059\u308b\u6700\u521d\u3068\u6700\u5f8c\u306e\u70ad\u7d20\u306b<strong>1<\/strong>\u3092\u3064\u3051\u308c\u3070\u3001\u30b7\u30af\u30ed\u30d8\u30ad\u30b5\u30f3\u306eSMILES:<code>C1CCCCC1<\/code>\u306e\u5b8c\u6210\u3067\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"400\" height=\"300\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2026\/01\/image-6.png\" alt=\"Figure 6. \u30b7\u30af\u30ed\u30d8\u30ad\u30b5\u30f3\u306e\u69cb\u9020\uff08\u8d64\u3044\u90e8\u5206\u306f\u5e79\uff09\" class=\"wp-image-5980\" style=\"width:400px\"\/><\/figure>\n\n\n\n<h5 class=\"wp-block-heading has-text-align-center\">Figure 6. \u30b7\u30af\u30ed\u30d8\u30ad\u30b5\u30f3\u306e\u69cb\u9020\uff08\u8d64\u3044\u90e8\u5206\u306f\u5e79\uff09<\/h5>\n\n\n\n<p>\u30d9\u30f3\u30bc\u30f3\u306e\u5834\u5408\u3001\u4e8c\u91cd\u7d50\u5408\u3092\u8a18\u8f09\u3057\u3066<code>C1=CC=CC=C1<\/code>\u306e\u3088\u3046\u306b\u66f8\u304f\u3053\u3068\u304c\u3067\u304d\u307e\u3059\u304c\u3001\u82b3\u9999\u65cf\u6027\u3092\u793a\u3059\u539f\u5b50\u306f\u7d50\u5408\u3092\u7701\u7565\u3057\u3066\u5c0f\u6587\u5b57\u3067\u66f8\u304f\u3053\u3068\u3082\u3067\u304d\u308b\u306e\u3067\u3001<code>c1ccccc1<\/code>\u3068\u3082\u66f8\u3051\u307e\u3059\u3002\u8907\u7d20\u74b0\u3067\u3082\u540c\u69d8\u3067\u3001\u30d4\u30ea\u30b8\u30f3\u3067\u3042\u308c\u3070<code>c1ccncc1<\/code>\u3001\u30d4\u30ed\u30fc\u30eb\u3067\u3042\u308c\u3070<code>c1ccsc1<\/code>\u3068\u66f8\u304f\u3053\u3068\u304c\u3067\u304d\u307e\u3059\u3002<br><\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"900\" height=\"300\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2026\/01\/image-7.png\" alt=\"Figure 7. \u82b3\u9999\u65cf\u5316\u5408\u7269\u306e\u69cb\u9020\u3068SMILES\" class=\"wp-image-5981\"\/><\/figure>\n\n\n\n<h5 class=\"wp-block-heading has-text-align-center\">Figure 7. \u82b3\u9999\u65cf\u5316\u5408\u7269\u306e\u69cb\u9020\u3068SMILES<\/h5>\n\n\n\n<p>\u74b0\u306b\u3044\u304f\u3064\u304b\u7f6e\u63db\u57fa\u304c\u4ed8\u52a0\u3057\u3066\u3044\u308b\u69cb\u9020\u306eSMILES\u306f\u3001\u3053\u308c\u307e\u3067\u306e\u77e5\u8b58\u3092\u5fdc\u7528\u3059\u308b\u3053\u3068\u3067\u66f8\u304f\u3053\u3068\u304c\u3067\u304d\u307e\u3059\u3002\u4f8b\u3068\u3057\u3066\u3001\u4ee5\u4e0b\u306ep-\u30af\u30ec\u30be\u30fc\u30eb\u3092\u8003\u3048\u3066\u307f\u307e\u3059\u3002\u3053\u308c\u307e\u3067\u3068\u540c\u69d8\u306b\u5e79\u3092\u6c7a\u3081\u307e\u3059\u3002\u4eca\u56de\u306f\u539f\u5b50index:0,1,2,3,4,6,7\u306e\u90e8\u5206\u69cb\u9020\u3092\u5e79\u3068\u3057\u3001index:1,2,3,4,6,7\u306e\u70ad\u7d20\u539f\u5b50\u306f\u82b3\u9999\u65cf\u70ad\u7d20\u306a\u306e\u3067\u5c0f\u6587\u5b57\u3067\u66f8\u304f\u3068\u3001\u5e79\u306eSMILES\u306f<code>Occcccc<\/code>\u3068\u306a\u308a\u307e\u3059\u3002\u305d\u3057\u3066\u3001index:1, 7\u306e\u539f\u5b50\u304c\u7d50\u5408\u3057\u3066\u74b0\u69cb\u9020\u3092\u5f62\u6210\u3057\u3066\u3044\u308b\u306e\u3067\u3001\u6700\u521d\u306e\u70ad\u7d20\u3068\u6700\u5f8c\u306e\u70ad\u7d20\u306e\u5f8c\u308d\u306b<code>1<\/code>\u3092\u8ffd\u8a18\u3057\u307e\u3059\u3002\u3055\u3089\u306b4\u756a\u76ee\u306e\u70ad\u7d20(index:4)\u304b\u3089\u30e1\u30c1\u30eb\u57fa\u304c\u5206\u5c90\u3057\u3066\u3044\u308b\u306e\u3067\u3001\u5f8c\u308d\u306b<code>(C)<\/code>\u3092\u8ffd\u8a18\u3059\u308b\u3053\u3068\u3067\u3001<code>Oc1ccc(C)cc1<\/code>\u3068\u306a\u308a\u5b8c\u6210\u3067\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"400\" height=\"194\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2026\/01\/image-8.png\" alt=\"Figure 8. p-\u30af\u30ec\u30be\u30fc\u30eb\u306e\u69cb\u9020\uff08\u8d64\u3044\u90e8\u5206\u306f\u5e79\uff09\" class=\"wp-image-5982\" style=\"width:400px\"\/><\/figure>\n\n\n\n<h5 class=\"wp-block-heading has-text-align-center\">Figure 8. <em>p<\/em>-\u30af\u30ec\u30be\u30fc\u30eb\u306e\u69cb\u9020\uff08\u8d64\u3044\u90e8\u5206\u306f\u5e79\uff09<\/h5>\n\n\n\n<p>\u3053\u3053\u307e\u3067\u3067\u3001\u7f6e\u63db\u57fa\u304c\u4ed8\u52a0\u3057\u305f\u74b0\u72b6\u69cb\u9020\u306e\u5206\u5b50\u306eSMILES\u307e\u3067\u63cf\u753b\u3067\u304d\u308b\u3088\u3046\u306b\u306a\u3063\u305f\u3068\u601d\u3044\u307e\u3059\u3002\u6b21\u306f\u3001\u74b0\u69cb\u9020\u306e\u4e2d\u3067\u3082\u3001\u74b0\u69cb\u9020\u540c\u58eb\u304c\u7e2e\u5408\u3057\u305f\u3088\u3046\u306a\u300c\u7e2e\u5408\u74b0\u69cb\u9020\u300d\u3092\u6301\u3064\u5206\u5b50\u306eSMILES\u306e\u66f8\u304d\u65b9\u306b\u3064\u3044\u3066\u3001\u30ca\u30d5\u30bf\u30ec\u30f3\u3092\u4f8b\u306b\u89e3\u8aac\u3057\u307e\u3059\u3002\u307e\u305a\u306f\u3053\u308c\u307e\u3067\u540c\u69d8\u306b\u3001\u5e79\u3092\u6c7a\u3081\u3066\u3001\u305d\u306eSMILES\u3092\u8a18\u8f09\u3057\u307e\u3059\u3002\u4eca\u56de\u306f\u539f\u5b50index:0~9\u306e\u90e8\u5206\u69cb\u9020\u3092\u5e79\u3068\u3059\u308b\u3068\u3001\u5168\u3066\u306e\u539f\u5b50\u304c\u82b3\u9999\u65cf\u70ad\u7d20\u3067\u3042\u308b\u305f\u3081SMILES\u306f<code>cccccccccc<\/code>\u3068\u306a\u308a\u307e\u3059\u3002\u6b21\u306b\u6700\u521d\u3068\u6700\u5f8c\u306e\u70ad\u7d20(index:0, 9)\u304c\u7d50\u5408\u3057\u3066\u74b0\u3092\u5f62\u6210\u3057\u3066\u3044\u308b\u306e\u3067\u3001\u305d\u308c\u3089\u306b\u6570\u5b57\u3092\u6dfb\u3048\u307e\u3059\u3002\u305d\u3046\u3059\u308b\u3068<code>c1ccccccccc1<\/code>\u3068\u306a\u308a\u307e\u3059\u3002\u3055\u3089\u306b\u30014\u756a\u76ee\u30689\u756a\u76ee\u306e\u70ad\u7d20(index:3, 8)\u306b\u3082\u7d50\u5408\u304c\u3042\u308b\u305f\u3081\u3001\u3053\u308c\u3089\u306b\u306f\u5148\u7a0b\u3068\u306f\u7570\u306a\u308b\u6570\u5b57\u3092\u6dfb\u3048\u307e\u3059\u3002\u5148\u7a0b\u306f<code>1<\/code>\u3092\u6dfb\u3048\u305f\u306e\u3067<code>2<\/code>\u3092\u6dfb\u3048\u308b\u3053\u3068\u306b\u3057\u307e\u3059\u3002\u305d\u3046\u3059\u308b\u3068<code>c1ccc2ccccc2c1<\/code>\u3068\u306a\u308a\u307e\u3059\u3002\u30a2\u30f3\u30c8\u30e9\u30bb\u30f3\u306e\u3088\u3046\u306a\u3001\u3088\u308a\u8907\u96d1\u306a\u69cb\u9020\u3082\u540c\u69d8\u306b\u3057\u3066\u8a18\u8f09\u3067\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"400\" height=\"300\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2026\/01\/image-9.png\" alt=\"Figure 9. \u30ca\u30d5\u30bf\u30ec\u30f3\u306e\u69cb\u9020\uff08\u8d64\u3044\u90e8\u5206\u306f\u5e79\uff09\" class=\"wp-image-5983\" style=\"width:400px\"\/><\/figure>\n\n\n\n<h5 class=\"wp-block-heading has-text-align-center\">Figure 9. \u30ca\u30d5\u30bf\u30ec\u30f3\u306e\u69cb\u9020\uff08\u8d64\u3044\u90e8\u5206\u306f\u5e79\uff09<\/h5>\n\n\n\n<h3 class=\"wp-block-heading\"><strong>1-4. \u30dd\u30ea\u30de\u30fc\u306eSMILES<\/strong><\/h3>\n\n\n\n<p>SMILES\u8a18\u6cd5\u306b\u306f\u30dd\u30ea\u30de\u30fc\u305d\u306e\u3082\u306e\u3092\u66f8\u304f\u305f\u3081\u306e\u53b3\u5bc6\u306a\u30eb\u30fc\u30eb\u306f\u5b58\u5728\u3057\u307e\u305b\u3093\u3002\u3057\u304b\u3057\u3001MI\u3084\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3092\u884c\u3063\u3066\u3044\u308b\u3068\u3001\u30aa\u30ea\u30b4\u30de\u30fc\u306a\u3069\u306e\u30dd\u30ea\u30de\u30fclike\u306a\u69cb\u9020\u3092\u5165\u529b\u30c7\u30fc\u30bf\u3068\u3057\u3066\u6271\u3044\u305f\u3044\u5834\u9762\u304c\u3042\u308a\u307e\u3059\u3002\u3053\u3053\u3067\u306f\u3001\u7591\u4f3c\u7684\u306a\u30dd\u30ea\u30de\u30fc\u69cb\u9020\u3092SMILES\u3067\u8868\u73fe\u3059\u308b\u65b9\u6cd5\u3092\u7d39\u4ecb\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u307e\u305a\u306f\u3001\u5074\u9396\u304c\u306a\u3044\u30dd\u30ea\u30de\u30fc\u306eSMILES\u3092\u8003\u3048\u3066\u3044\u304d\u307e\u3059\u3002\u3053\u3053\u3067\u306f\u3001\u30dd\u30ea\u30a8\u30c1\u30ec\u30f3\u30aa\u30ad\u30b7\u30c9(PEO)\u306eSMILES\u306b\u3064\u3044\u3066\u8003\u3048\u3066\u3044\u304d\u307e\u3059\u3002\u307e\u305a\u306fPEO\u306e\u7e70\u308a\u8fd4\u3057\u69cb\u9020\u306eSMILES:<code>CCO<\/code>\u3092\u66f8\u304d\u307e\u3059\u3002\u305d\u3057\u3066\u3001\u3053\u308c\u3092n\u56de\u7e70\u308a\u8fd4\u3059\u3068PEO\u306en\u91cf\u4f53\u306eSMILES\u306b\u306a\u308a\u307e\u3059\u3002\u5177\u4f53\u7684\u306b\u306f\u30012\u91cf\u4f53\u3067\u3042\u308c\u3070<code>CCOCCO<\/code>\u30013\u91cf\u4f53\u3067\u3042\u308c\u3070<code>CCOCCOCCO<\/code>\u3001\u3068\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"900\" height=\"300\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2026\/01\/image-10.png\" alt=\"Figure 10. PEO\u306e\u69cb\u9020\u3068SMILES\" class=\"wp-image-5984\"\/><\/figure>\n\n\n\n<h5 class=\"wp-block-heading has-text-align-center\">Figure 10. PEO\u306e\u69cb\u9020\u3068SMILES<\/h5>\n\n\n\n<p>\u3053\u3053\u307e\u3067\u306f\u305d\u3053\u307e\u3067\u96e3\u3057\u304f\u306a\u3044\u3067\u3057\u3087\u3046\u3002\u554f\u984c\u306f\u3001\u5074\u9396\u3092\u6301\u3064\u30dd\u30ea\u30de\u30fc\u306eSMILES\u3067\u3059\u3002\u5074\u9396\u3092\u6301\u3064\u30dd\u30ea\u30de\u30fc\u306e\u7e70\u308a\u8fd4\u3057\u69cb\u9020\u306eSMILES\u3092\u9069\u5f53\u306b\u66f8\u3044\u3066\u3057\u307e\u3046\u3068\u3001\u4e0a\u8a18\u306ePEO\u306e\u3088\u3046\u306b\u7e70\u308a\u8fd4\u3059\u3060\u3051\u3067\u306f\u30dd\u30ea\u30de\u30fc\u306eSMILES\u306b\u306a\u3089\u306a\u3044\u305f\u3081\u3001\u3069\u3053\u3092\u5e79\u3068\u3059\u308b\u304b\u3092\u5de5\u592b\u3059\u308b\u5fc5\u8981\u304c\u3042\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3053\u3053\u3067\u306f\u3001\u5074\u9396\u3092\u6301\u3064\u30dd\u30ea\u30de\u30fc\u3068\u3057\u3066\u3001\u30dd\u30ea\u30b9\u30c1\u30ec\u30f3\u3092\u4f8b\u306b\u8003\u3048\u3066\u3044\u304d\u307e\u3059\u3002\u30dd\u30ea\u30b9\u30c1\u30ec\u30f3\u306e\u7e70\u308a\u8fd4\u3057\u69cb\u9020\u306f\u5168\u539f\u5b50\u3092\u5e79\u3068\u8003\u3048\u3066SMILES\u3092\u66f8\u304f\u3053\u3068\u3082\u3067\u304d\u307e\u3059\u304c\u3001\u305d\u3046\u3057\u305f\u5834\u5408\u3001\u4e0a\u8a18\u306e\u3088\u3046\u306bn\u56de\u7e70\u308a\u8fd4\u3059\u3060\u3051\u3067\u306fn\u91cf\u4f53\u306eSMILES\u306b\u306a\u308a\u307e\u305b\u3093\u3002\u7e70\u308a\u8fd4\u3057\u69cb\u9020\u306e\u4e2d\u3067\u300c\u30dd\u30ea\u30de\u30fc\u306e\u4e3b\u9396\u3068\u306a\u308b\u90e8\u5206\u300d\u3092\u5e79\u3068\u3059\u308b\u3068\u5074\u9396\u3092\u6301\u3064\u30dd\u30ea\u30de\u30fc\u3067\u3082\u7c21\u5358\u306bSMILES\u3092\u4f5c\u6210\u3067\u304d\u307e\u3059\u3002\u30dd\u30ea\u30de\u30fc\u5316\u3057\u305f\u969b\u306e\u4e3b\u9396\u306b\u306a\u308b\u306e\u306fFigure 11\u306b\u793a\u3059\u69cb\u9020\u306eindex:0,1\u306e\u70ad\u7d20\u306a\u306e\u3067\u3001\u305d\u306e\uff12\u3064\u306e\u539f\u5b50\u306e\u307f\u3092\u5e79\u3068\u3057\u307e\u3059\u3002\u305d\u3057\u3066\u3001\u30d9\u30f3\u30bc\u30f3\u74b0\u304c\u5206\u5c90\u3057\u3066\u3044\u308b\u3068\u8003\u3048\u3066SMILES\u3092\u66f8\u304f\u3068<code>CC(c1cccc1)<\/code>\u3068\u306a\u308a\u307e\u3059\u3002\u3053\u306eSMILES\u3067\u3042\u308c\u3070\u3001n\u56de\u7e70\u308a\u8fd4\u3059\u3053\u3068\u3067\u3001n\u91cf\u4f53\u306e\u69cb\u9020\u306b\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"400\" height=\"300\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2026\/01\/image-11.png\" alt=\"Figure 11. \u30dd\u30ea\u30b9\u30c1\u30ec\u30f3\u306e\u7e70\u308a\u8fd4\u3057\u69cb\u9020\uff08\u8d64\u3044\u90e8\u5206\u306f\u5e79\uff09\" class=\"wp-image-5985\" style=\"width:400px\"\/><\/figure>\n\n\n\n<h5 class=\"wp-block-heading has-text-align-center\">Figure 11. \u30dd\u30ea\u30b9\u30c1\u30ec\u30f3\u306e\u7e70\u308a\u8fd4\u3057\u69cb\u9020\uff08\u8d64\u3044\u90e8\u5206\u306f\u5e79\uff09<\/h5>\n\n\n\n<h2 class=\"wp-block-heading\"><strong>2. \u767a\u5c55\u7684\u306aSMILES\u8a18\u6cd5<\/strong><\/h2>\n\n\n\n<p>\u3053\u3053\u307e\u3067\u7d39\u4ecb\u3057\u305f\u5185\u5bb9\u3067\u591a\u304f\u306e\u5206\u5b50\u306eSMILES\u306f\u66f8\u3051\u308b\u3068\u601d\u3044\u307e\u3059\u3002\u3057\u304b\u3057\u3001\u5e7e\u4f55\u7570\u6027\u4f53\u3084\u5149\u5b66\u7570\u6027\u4f53\u3001\u96fb\u8377\u3084\u30e9\u30b8\u30ab\u30eb\u3092\u6709\u3059\u308b\u5316\u5408\u7269\u306a\u3069\u3092\u66f8\u304d\u5206\u3051\u305f\u3044\u3068\u3044\u3046\u3053\u3068\u3082\u3042\u308b\u3067\u3057\u3087\u3046\u3002\u3053\u3053\u3067\u306f\u3001\u305d\u308c\u3089\u306b\u95a2\u3057\u3066\u7d39\u4ecb\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\"><strong>2-1. \u5e7e\u4f55\u7570\u6027\u4f53\u3092\u6709\u3059\u308b\u5206\u5b50\u69cb\u9020\u306eSMILES<\/strong><\/h3>\n\n\n\n<p>\u4e8c\u91cd\u7d50\u5408\u306b\u304a\u3051\u308bcis\/trans\u3001\u3042\u308b\u3044\u306f<em>E<\/em>\/<em>Z<\/em>\u7570\u6027\u4f53\u3092\u533a\u5225\u3059\u308b\u305f\u3081\u306b\u306f\u3001\u7d50\u5408\u306e\u5411\u304d\u3092\u8868\u3059\u8a18\u53f7\u3068\u3057\u3066<code>\/<\/code>\u3068<code>\\<\/code>\u3092\u4f7f\u7528\u3057\u307e\u3059\u3002\u3053\u308c\u3089\u306e\u8a18\u53f7\u306e\u4f7f\u3044\u5206\u3051\u306f\u7d50\u5408\u304c\u300c\u5de6\u4e0b\u304b\u3089\u53f3\u4e0a\u300d\u306b\u4f38\u3073\u3066\u3044\u305f\u3089<code>\/<\/code>\u3001\u300c\u5de6\u4e0a\u304b\u3089\u53f3\u4e0b\u300d\u306b\u4f38\u3073\u3066\u3044\u308b\u306a\u3089<code>\\<\/code>\u3068\u8996\u899a\u7684\u306b\u30a4\u30e1\u30fc\u30b8\u3057\u307e\u3059\u3002\u3053\u3053\u3067\u306f\u30012-\u30d6\u30ed\u30e2-3-\u30af\u30ed\u30ed-2-\u30d6\u30c6\u30f3\u3092\u4f8b\u306b\u3057\u3066\u8003\u3048\u3066\u307f\u307e\u3059\u3002\u3053\u306e\u5316\u5408\u7269\u306b\u306fFigure 12\u306b\u793a\u3059<em>E<\/em>\u4f53\u3068<em>Z<\/em>\u4f53\u306e\u5e7e\u4f55\u7570\u6027\u4f53\u304c\u3042\u308a\u307e\u3059\u3002<em>E<\/em>\u4f53\u306findex\u304c0\u30681\u306e\u539f\u5b50\u306e\u7d50\u5408\u304c\u5de6\u4e0a\u304b\u3089\u53f3\u4e0b\u306b\u4f38\u3073\u3066\u3044\u308b\u306e\u3067\u7d50\u5408\u3092\u8868\u3059\u90e8\u5206\u306b<code>\\<\/code>\u3092\u7528\u3044\u3001index\u304c3\u30684\u306e\u539f\u5b50\u304c\u5de6\u4e0b\u304b\u3089\u53f3\u4e0a\u306b\u4f38\u3073\u3066\u3044\u308b\u306e\u3067<code>\/<\/code>\u3092\u7d50\u5408\u3092\u8868\u3059\u90e8\u5206\u306b\u7528\u3044\u307e\u3059\u3002\u305d\u3046\u3059\u308b\u3068\u3001SMILES\u306f<code>C\\C(Br)=C(\/Cl)C<\/code>\u3068\u306a\u308a\u307e\u3059\u3002\u9006\u306b<em>Z<\/em>\u4f53\u306f\u3001index\u304c3\u30684\u306e\u539f\u5b50\u304c\u5de6\u4e0a\u304b\u3089\u53f3\u4e0b\u306b\u4f38\u3073\u3066\u3044\u308b\u306e\u3067<code>\/<\/code>\u3092\u7d50\u5408\u3092\u8868\u3059\u90e8\u5206\u306b\u7528\u3044\u3001SMILES\u306f<code>C\\C(Br)=C(\\Cl)C<\/code>\u3068\u306a\u308a\u307e\u3059\u3002\u3082\u3057\u304f\u306f\u512a\u5148\u5ea6\u306e\u9ad8\u3044\u7f6e\u63db\u57fa\u306b\u7740\u76ee\u3057\u3001\u540c\u3058\u5074\u306b\u3042\u308c\u3070\u3001<code>\/ \/<\/code>(\u540c\u3058\u8a18\u53f7)\u3001\u9006\u5074\u3067\u3042\u308c\u3070<code>\/ \\<\/code>(\u9055\u3046\u8a18\u53f7)\u306b\u306a\u308b\u3068\u899a\u3048\u3066\u3001<em>E<\/em>:<code>CC(\/Br)=C(\\Cl)C<\/code>\u3001Z:<code>CC(\/Br)=C(\/Cl)C<\/code>\u3001\u3068\u306a\u308b\u3068\u899a\u3048\u3066\u3082\u3088\u3044\u3067\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"548\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2026\/01\/image-1024x548.png\" alt=\"Figure 12. 2-\u30d6\u30ed\u30e2-3-\u30af\u30ed\u30ed-2-\u30d6\u30c6\u30f3\u306e\u5e7e\u4f55\u7570\u6027\u4f53\" class=\"wp-image-5974\"\/><\/figure>\n\n\n\n<h5 class=\"wp-block-heading has-text-align-center\">Figure 12. 2-\u30d6\u30ed\u30e2-3-\u30af\u30ed\u30ed-2-\u30d6\u30c6\u30f3\u306e\u5e7e\u4f55\u7570\u6027\u4f53<\/h5>\n\n\n\n<h3 class=\"wp-block-heading\"><strong>2-2. \u5149\u5b66\u7570\u6027\u4f53\u3092\u6709\u3059\u308b\u5206\u5b50\u69cb\u9020\u306eSMILES<\/strong><\/h3>\n\n\n\n<p>\u4e0d\u6589\u70ad\u7d20\u3092\u6301\u3064\u5206\u5b50\u306b\u304a\u3051\u308b<em>R<\/em>\u4f53\/<em>S<\/em>\u4f53\u306e\u533a\u5225\u306b\u306f\u3001<code>@<\/code>\u3092\u4f7f\u7528\u3057\u307e\u3059\u3002\u4e0d\u6589\u4e2d\u5fc3\u3068\u306a\u308b\u539f\u5b50\u3092<code>[ ]<\/code>\u3067\u56f2\u307f\u3001\u305d\u306e\u76f4\u5f8c\u306b<code>@<\/code>\u307e\u305f\u306f<code>@@<\/code>\u3092\u8a18\u8ff0\u3057\u307e\u3059\u3002\u3053\u308c\u306fSMILES\u6587\u5b57\u5217\u306e\u4e2d\u3067\u3001\u4e0d\u6589\u4e2d\u5fc3\u306e\uff11\u3064\u524d\u306b\u66f8\u304b\u308c\u3066\u3044\u308b\u539f\u5b50\u304b\u3089\u898b\u3066\u3001\u4e0d\u6589\u4e2d\u5fc3\u306b\u7d50\u5408\u3057\u3066\u3044\u308b\u6b8b\u308a\u306e3\u3064\u306e\u7f6e\u63db\u57fa\u304c\u3001SMILES\u6587\u5b57\u5217\u306b\u66f8\u304b\u308c\u3066\u3044\u308b\u9806\u5e8f\u3067\u3001\u3069\u3061\u3089\u5468\u308a\u306b\u914d\u7f6e\u3055\u308c\u3066\u3044\u308b\u304b\u3092\u610f\u5473\u3057\u3066\u3044\u307e\u3059\u3002<code>@<\/code>\u3067\u3042\u308c\u3070\u53cd\u6642\u8a08\u56de\u308a\u3001<code>@@<\/code>\u3067\u3042\u308c\u3070\u6642\u8a08\u56de\u308a\u3092\u610f\u5473\u3057\u307e\u3059\u3002\u539f\u5b50\u3092<code>[ ]<\/code>\u3067\u56f2\u307e\u306a\u3044\u3068\u304d\u306f\u3001\u9069\u5207\u306a\u4fa1\u6570\u306b\u306a\u308b\u3088\u3046\u306b\u6c34\u7d20\u304c\u81ea\u52d5\u3067\u4ed8\u52a0\u3055\u308c\u3066\u3044\u307e\u3057\u305f\u304c\u3001\u5149\u5b66\u7570\u6027\u4f53\u3092\u8868\u73fe\u3059\u308b\u3068\u304d\u306f<code>[ ]<\/code>\u3067\u56f2\u3080\u305f\u3081\u3001\u6c34\u7d20\u3092\u660e\u793a\u7684\u306b\u8a18\u8f09\u3059\u308b\u5fc5\u8981\u304c\u3042\u308b\u70b9\u306b\u3082\u6ce8\u610f\u3057\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n<p>\u30a2\u30e9\u30cb\u30f3\u3092\u5177\u4f53\u4f8b\u3068\u3057\u3066\u898b\u3066\u3044\u304d\u307e\u3059\u3002\u30a2\u30e9\u30cb\u30f3\u306eSMILES\u306f<code>NC(C)C(=O)O<\/code>\u3068\u8868\u8a18\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3059\u3002\u3053\u306e\u4e2d\u3067\u4e0d\u6589\u70ad\u7d20\u306fSMILES\u306e2\u6587\u5b57\u76ee\u306e\u70ad\u7d20\u3067\u3059\u3002\u4e0d\u6589\u70ad\u7d20<code>C<\/code>\u306e\uff11\u3064\u524d\u306b\u66f8\u304b\u308c\u3066\u3044\u308b\u306e\u306f<code>N<\/code>\u3067\u3042\u308b\u306e\u3067\u3001<code>N<\/code>\u304b\u3089\u898b\u3066\u3001<code>H<\/code>, <code>C<\/code>, <code>C(=O)O<\/code>\u304c\u6642\u8a08\u56de\u308a\u304b\u53cd\u6642\u8a08\u56de\u308a\u304b\u3092\u5224\u65ad\u3057\u307e\u3059\u3002\u4e0b\u56f3\u306e\u5de6\u306e\u69cb\u9020\u306f\u53cd\u6642\u8a08\u56de\u308a\u306a\u306e\u3067<code>[C@H]<\/code>\u3068\u306a\u308a\u3001\u53f3\u306e\u69cb\u9020\u306f\u6642\u8a08\u56de\u308a\u306a\u306e\u3067<code>[C@@H]<\/code>\u3068\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"600\" height=\"300\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2026\/01\/image-12.png\" alt=\"Figure 13. \u30a2\u30e9\u30cb\u30f3\u306e\u5149\u5b66\u7570\u6027\u4f53\u306eSMILES\" class=\"wp-image-5986\"\/><\/figure>\n\n\n\n<h5 class=\"wp-block-heading has-text-align-center\">Figure 13. \u30a2\u30e9\u30cb\u30f3\u306e\u5149\u5b66\u7570\u6027\u4f53\u306eSMILES<\/h5>\n\n\n\n<h3 class=\"wp-block-heading\"><strong>2-3. \u96fb\u8377\u3084\u30e9\u30b8\u30ab\u30eb\u3092\u6709\u3059\u308b\u5206\u5b50\u69cb\u9020\u306eSMILES<\/strong><\/h3>\n\n\n\n<p>\u901a\u5e38\u3001\u6709\u6a5f\u5316\u5b66\u3067\u983b\u51fa\u306e\u539f\u5b50\u306f<code>[ ]<\/code>\u3067\u56f2\u307e\u305a\u306b\u66f8\u304f\u3053\u3068\u304c\u3067\u304d\u3001\u3053\u306e\u5834\u5408\u3001\u9069\u5207\u306a\u4fa1\u6570\u306b\u306a\u308b\u3088\u3046\u306b\u6c34\u7d20\u304c\u81ea\u52d5\u3067\u4ed8\u52a0\u3055\u308c\u307e\u3059\u3002\u3057\u304b\u3057\u3001\u96fb\u8377\u3084\u30e9\u30b8\u30ab\u30eb\u3092\u6709\u3059\u308b\u5834\u5408\u3001\u4fa1\u6570\u304c\u5909\u308f\u308b\u305f\u3081\u3001<code>[ ]<\/code>\u3067\u539f\u5b50\u3092\u56f2\u3044\u307e\u3059\u3002\u3053\u3046\u3059\u308b\u3053\u3068\u3067\u3001\u81ea\u52d5\u3067\u6c34\u7d20\u304c\u4ed8\u52a0\u3055\u308c\u306a\u304f\u306a\u308a\u307e\u3059\u3002\u305d\u306e\u5f8c\u3001\u539f\u5b50\u8a18\u53f7\u306e\u5f8c\u308d\u306b\u30ab\u30c1\u30aa\u30f3\u3067\u3042\u308c\u3070<code>+<\/code>\u3001\u30a2\u30cb\u30aa\u30f3\u3067\u3042\u308c\u3070<code>-<\/code>\u3092\u8a18\u8ff0\u3057\u3001\u30e9\u30b8\u30ab\u30eb\u3067\u3042\u308c\u3070\u4f55\u3082\u8a18\u8ff0\u3057\u307e\u305b\u3093\u3002\u5177\u4f53\u7684\u306b\u96fb\u8377\u3084\u30e9\u30b8\u30ab\u30eb\u3092\u6709\u3059\u308b\u5316\u5408\u7269\u306eSMILES\u3092\u3044\u304f\u3064\u304b\u4f8b\u793a\u3057\u3066\u307f\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"900\" height=\"600\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2026\/01\/image-13.png\" alt=\"Figure 14. \u96fb\u8377\u3084\u30e9\u30b8\u30ab\u30eb\u3092\u6709\u3059\u308b\u69cb\u9020\u3068SMILES\" class=\"wp-image-5987\"\/><\/figure>\n\n\n\n<h5 class=\"wp-block-heading has-text-align-center\">Figure 14. \u96fb\u8377\u3084\u30e9\u30b8\u30ab\u30eb\u3092\u6709\u3059\u308b\u69cb\u9020\u3068SMILES<\/h5>\n\n\n\n<h2 class=\"wp-block-heading\"><strong>3. \u307e\u3068\u3081<\/strong><\/h2>\n\n\n\n<p>\u672c\u8a18\u4e8b\u3067\u306f\u3001\u30bc\u30ed\u304b\u3089SMILES\u3092\u66f8\u304f\u305f\u3081\u306e\u30a8\u30c3\u30bb\u30f3\u30b9\u3092\u7d39\u4ecb\u3057\u307e\u3057\u305f\u3002SMILES\u3092\u81ea\u529b\u3067\u8aad\u307f\u66f8\u304d\u3067\u304d\u308c\u3070\u3001\u30c7\u30fc\u30bf\u306e\u30a8\u30e9\u30fc\u306b\u6c17\u3065\u3051\u305f\u308a\u3001\u624b\u65e9\u304f\u4fee\u6b63\u3067\u304d\u305f\u308a\u3068\u3001\u5b9f\u52d9\u3067\u306e\u30e1\u30ea\u30c3\u30c8\u306f\u5927\u304d\u3044\u3067\u3059\u3002\u3082\u3061\u308d\u3093\u3001\u8907\u96d1\u306a\u69cb\u9020\u306f\u65e2\u5b58\u306e\u30c4\u30fc\u30eb\u306b\u4efb\u305b\u308b\u306a\u3069\u3001\u67d4\u8edf\u306a\u4f7f\u3044\u5206\u3051\u3082\u5927\u5207\u3067\u3059\u3002\u672c\u8a18\u4e8b\u304c\u3001\u7686\u3055\u3093\u306eSMILES\u306b\u5bfe\u3059\u308b\u30cf\u30fc\u30c9\u30eb\u3092\u4e0b\u3052\u3001\u65e5\u3005\u306e\u7814\u7a76\u6d3b\u52d5\u3092\u52a0\u901f\u3055\u305b\u308b\u304d\u3063\u304b\u3051\u306b\u306a\u308c\u3070\u5e78\u3044\u3067\u3059\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\"><strong>4. \u53c2\u8003\u6587\u732e<\/strong><\/h2>\n\n\n\n<p><a href=\"https:\/\/www.daylight.com\/dayhtml_tutorials\/languages\/smiles\/index.html\" target=\"_blank\" rel=\"noreferrer noopener nofollow\">[1] SMILES Tutorial,<\/a><\/p>\n","protected":false},"featured_media":6168,"template":"","blog_tag":[118,114],"class_list":["post-5973","pfnblog","type-pfnblog","status-publish","has-post-thumbnail","hentry","blog_tag-explainer","blog_tag-computational-chemistry"],"acf":[],"_links":{"self":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/pfnblog\/5973","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/pfnblog"}],"about":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/types\/pfnblog"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media\/6168"}],"wp:attachment":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media?parent=5973"}],"wp:term":[{"taxonomy":"blog_tag","embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/blog_tag?post=5973"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}