{"id":7045,"date":"2024-08-26T15:45:48","date_gmt":"2024-08-26T06:45:48","guid":{"rendered":"https:\/\/www.pirika.com\/wp\/?page_id=7045"},"modified":"2026-03-04T15:22:04","modified_gmt":"2026-03-04T06:22:04","slug":"mw9","status":"publish","type":"page","link":"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/magician\/mw3mi\/mw9","title":{"rendered":"\u6709\u6a5f\u7269\u306e\u8b58\u5225\u5b50\u306e\u4f5c\u6210\u6cd5-mw9"},"content":{"rendered":"\n<link rel=\"stylesheet\" href=\"https:\/\/www.pirika.com\/Images20\/TT.css\">\n<link rel=\"stylesheet\" href=\"https:\/\/www.pirika.com\/Images20\/title.css\">\n\n\n\n<p align=\"right\">2021.9.20<\/p>\n<iframe src=\"https:\/\/www.pirika.com\/title.html\" width=\"100%\"  id=\"inner-flame\"><\/iframe>\n\n\n\n<p class=\"wp-block-paragraph\"><strong><strong><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\">pirika.com\u3067\u5316\u5b66<\/a> <\/strong><br>><strong><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\">\u30c1\u30e3\u30d4\u30a8\u30e2\u30f3-3rd Pirika Origin (CPO)<\/a><\/strong><br><strong>> <a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/hsp\">\u30cf\u30f3\u30bb\u30f3\u6eb6\u89e3\u5ea6\u30d1\u30e9\u30e1\u30fc\u30bf (HSP)<\/a><\/strong><br><strong>> <a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/chemistry\"><mark>\u5316\u5b66\u5168\u822c<\/mark><\/a><br> > <\/strong><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\"><strong><mark>\u60c5\u5831\u5316\u5b66<\/mark><\/strong><\/a> \u3000<strong>><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/chemistry\/tcpe\">\u7269\u6027\u5316\u5b66<\/a>\u3000><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/chemistry\/polychem\">\u9ad8\u5206\u5b50\u5316\u5b66<\/a>\u3000><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/chemistry\/chemeng\">\u5316\u5b66\u5de5\u5b66<\/a>\u3000><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/chemistry\/otherchem\">\u305d\u306e\u4ed6\u306e\u5316\u5b66<\/a>\u3000><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/mychem\">\u6614\u306e\u3082\u306e<\/a><\/strong><br> ><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/chemo-info\"><strong>\u60c5\u5831\u5316\u5b66\u30c4\u30fc\u30eb<\/strong><\/a>\u3000<strong>><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/magician\"><mark>MAGICIAN\u990a\u6210\u8b1b\u5ea7<\/mark><\/a>\u3000><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/pirika-steam\">STEAM<\/a><\/strong><\/strong><br>\u3000\u3000<strong>><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/magician\/magician-tc\">\u8b1b\u7fa9\u8cc7\u6599<\/a>\u3000><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/magician\/formulation\">\u914d\u5408\u51e6\u65b9\u8a2d\u8a08<\/a>\u3000><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/magician\/mw3mi\"><mark>\u30de\u30a4\u30af\u30ed\u6ce2\u3068\uff13\u3064\u306eMI<\/mark><\/a><br>><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/pirikapro\"><strong>Pirika \u30c4\u30fc\u30eb\u7fa4<\/strong><\/a><strong><br><a href=\"https:\/\/www.pirika.com\/wp\/blog\">\u30d6\u30ed\u30b0<\/a><br><a href=\"https:\/\/www.pirika.com\/wp\/services\">\u696d\u52d9\u6848\u5185<\/a> <br><a href=\"https:\/\/www.pirika.com\/wp\/question\">\u304a\u554f\u3044\u5408\u308f\u305b<\/a><\/strong><\/strong><\/p>\n\n\n\n<h3 class=\"wp-block-heading\"><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\">\u60c5\u5831\u5316\u5b66<\/a> > <a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/magician\">MAGICIAN \u990a\u6210\u8b1b\u5ea7<\/a> > <a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/magician\/mw3mi\">\u30de\u30a4\u30af\u30ed\u6ce2\u30683\u3064\u306eMI<\/a> > \u6709\u6a5f\u7269\u306e\u8b58\u5225\u5b50\u306e\u4f5c\u6210\u6cd5<\/h3>\n\n\n\n<p class=\"wp-block-paragraph\">MAGICIAN(<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>MA<\/strong><\/span>terials&nbsp;<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>G<\/strong><\/span>enome\/<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>I<\/strong><\/span>nformatics and&nbsp;<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>C<\/strong><\/span>hemo-<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>I<\/strong><\/span>nformatics&nbsp;<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>A<\/strong><\/span>ssociate&nbsp;<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>N<\/strong><\/span>etworks)<br>MAGICIAN\u3068\u306f\u3001\u6750\u6599\u30b2\u30ce\u30e0(<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>Ma<\/strong><\/span>terials <strong><span class=\"tadv-color\" style=\"color:#ff675f\">G<\/span><\/strong>enome)\u3001\u6750\u6599\u60c5\u5831\u5b66(<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>Ma<\/strong><\/span>terials <span class=\"tadv-color\" style=\"color:#ff675f\"><strong>I<\/strong><\/span>nformatics)\u3001\u60c5\u5831\u5316\u5b66(<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>C<\/strong><\/span>hemo-<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>I<\/strong><\/span>nformatics)\u3092\u7d50\u3073\u3064\u3051\u3066(<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>A<\/strong><\/span>ssociate)\u30cd\u30c3\u30c8\u30ef\u30fc\u30af(<strong><span class=\"tadv-color\" style=\"color:#ff675f\">N<\/span><\/strong>etworks)\u3092\u69cb\u7bc9\u3057\u3066\u3044\u304b\u308c\u308b<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>\u4eba\u8ca1<\/strong><\/span>\u3067\u3059\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/magician\/mw3mi\/mw1\">\u305d\u306e\uff11\u3001\u30c7\u30fc\u30bf\u53ce\u96c6<\/a>\u306e\u30c7\u30fc\u30bf\u306f\u8868\u8a08\u7b97\u30bd\u30d5\u30c8\u306b\u30da\u30fc\u30b9\u30c8\u3057\u3066\u3042\u308a\u307e\u3059\u304b\uff1f<br>\u3053\u3053\u3067\u306f\u3001\u6709\u6a5f\u7269\u306e\u30c7\u30fc\u30bf\u306b\u8b58\u5225\u5b50\u3092\u52a0\u3048\u3066\u884c\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u30c7\u30fc\u30bf\u30bd\u30fc\u30b9<\/h2>\n\n\n\n<p class=\"wp-block-paragraph\">\u6b21\u306eWeb\u30a2\u30d7\u30ea\u3092\u4f7f\u3063\u3066\u8b58\u5225\u5b50\u3092\u4f5c\u6210\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li>YMB\uff08\u71b1\u529b\u5b66\u7684\u7269\u6027\u5024\u63a8\u7b97\u30bd\u30d5\u30c8\u30a6\u30a8\u30a2\u30fc\uff09\u3002<\/li>\n\n\n\n<li>RDKit(\u30c8\u30dd\u30ed\u30b8\u30ab\u30eb\u30fb\u30a4\u30f3\u30c7\u30c3\u30af\u30b9\uff09<\/li>\n\n\n\n<li>CNDO\/2 \u5206\u5b50\u8ecc\u9053\u8a08\u7b97<\/li>\n<\/ul>\n\n\n\n<p class=\"wp-block-paragraph\">YMB\u306b\u3088\u308b\u8b58\u5225\u5b50\u306e\u4f5c\u6210\u306b\u95a2\u3057\u3066\u306f\u3001\u5143\u306f\u3001pirika\u306e<a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/chemistry\/tcpe\">\u7269\u6027\u63a8\u7b97\u306e\u30da\u30fc\u30b8<\/a>\u306b\u3042\u308a\u307e\u3059\u3002\u3053\u3053\u3067\u53d6\u308a\u6271\u3063\u3066\u3044\u308b\u7269\u6027\u5024\u306b\u95a2\u3057\u3066GUI(\u30b0\u30e9\u30d5\u30a3\u30ab\u30eb\u30fb\u30e6\u30fc\u30b6\u30fc\u30fb\u30a4\u30f3\u30bf\u30fc\u30d5\u30a7\u30a4\u30b9\uff09\u3092\u4ed8\u3051\u52a0\u3048\u305f\u3082\u306e\u304cYMB\u306b\u306a\u308a\u307e\u3059\u3002<br>\u7b2c1\u4e16\u4ee3\u306eYMB\u306b\u95a2\u3057\u3066\u306f\u3001<a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/chemistry\/tcpe\/ymb\">\u3053\u3061\u3089\u3092\u53c2\u7167<\/a>\u3057\u3066\u304f\u3060\u3055\u3044\u3002<br>\u7b2c\uff12\u4e16\u4ee3\u306eYMB\u306b\u95a2\u3057\u3066\u306f\u3001\u4e00\u6642\u671f\u3001<a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/hsp\/hspip\">HSPiP<\/a>\u306b\u642d\u8f09\u3055\u308c\u305f\u3001<a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/hsp\/examples\/docs\/ymb3\">Y-Predict<\/a>\u304c\u539f\u578b\u306b\u306a\u308a\u307e\u3059\u3002<br>\u5927\u5b66\u3067\u6388\u696d\u306b\u7528\u3044\u3066\u3044\u308bYNU-YMB\u306f\u3001\u30dc\u30bf\u30f3\u306a\u3069\u306e\u5f62\u72b6\u304c\u5c11\u3057\u7570\u306a\u308a\u307e\u3059\u304c\u3001\u57fa\u672c\u306f\u7b2c\uff12\u4e16\u4ee3\u306b\u306a\u308a\u307e\u3059\u3002(<strong><em>YNU-YMB\u306f\u4e00\u822c\u516c\u958b\u306f\u3057\u3066\u3044\u307e\u305b\u3093\u3002\u5b66\u751f\u3068\u4e00\u90e8\u306e\u4eba\u67f1\u3060\u3051\u304c\u4f7f\u3048\u307e\u3059\u3002<\/em><\/strong>)<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">RDKit\u81ea\u4f53\u306f\u30aa\u30fc\u30d7\u30f3\u30fb\u30bd\u30fc\u30b9\u306e\u30e9\u30a4\u30d6\u30e9\u30ea\u30fc\u3067\u3059\u3002\u4f7f\u3044\u65b9\u306f\u30cd\u30c3\u30c8\u306e\u4e0a\u306b\u6ea2\u308c\u3066\u3044\u307e\u3059\u306e\u3067\u3001\u305d\u308c\u3089\u3092\u53c2\u7167\u3057\u3066\u304f\u3060\u3055\u3044\u3002<br>\u3069\u3093\u306a\u30c8\u30dd\u30ed\u30b8\u30ab\u30eb\u306a\u60c5\u5831\u3092\u5410\u304d\u51fa\u3059\u306e\u304b\u306f\u3001\u30de\u30cb\u30e5\u30a2\u30eb\u306b\u8a18\u8f09\u3055\u308c\u3066\u3044\u307e\u3059\u3002<br>RDKit\u306fPython\u304b\u3089\u6271\u3046\u306e\u304c\u666e\u901a\u3067\u3001\u305d\u308c\u304c\u539f\u56e0\u3067\u5229\u7528\u3092\u8e8a\u8e87\u3046\u3053\u3068\u3082\u591a\u3044\u304b\u3082\u3057\u308c\u307e\u305b\u3093\u3002<a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/chemo-info\/free-tool\/rdkith2u\">Pirika\u3067\u306f\u30d6\u30e9\u30a6\u30b6\u30fc\u304b\u3089\u8a08\u7b97<\/a>\u3067\u304d\u308b\u3088\u3046\u306b\u3057\u3066\u3042\u308a\u307e\u3059\u3002\u3064\u307e\u308aSmiles\u306e\u69cb\u9020\u5f0f\u304c\u6e96\u5099\u3055\u308c\u3066\u3044\u308b\u306a\u3089\u3001\u5f8c\u306f\u30d6\u30e9\u30a6\u30b6\u30fc\u3060\u3051\u3067\u30c8\u30dd\u30ed\u30b8\u30ab\u30eb\u30fb\u30a4\u30f3\u30c7\u30c3\u30af\u30b9\u3092\u8a08\u7b97\u3059\u308b\u4e8b\u304c\u3067\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">CNDO\/2\u306e\u5206\u5b50\u8ecc\u9053\u8a08\u7b97\u306b\u95a2\u3057\u3066\u306f\u3001\u304a\u304a\u3082\u3068\u306f\u3001pirika\u306e<a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/chemistry\/otherchem\/y-cndo-2\">\u3053\u3061\u3089\u306e\u30da\u30fc\u30b8<\/a>\u3092\u53c2\u7167\u3057\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">YMB-\u8b58\u5225\u5b50\u306e\u4f5c\u6210<\/h2>\n\n\n\n<p class=\"wp-block-paragraph\">\u4f5c\u6210\u65b9\u6cd5\u306f\u3068\u3066\u3082\u7c21\u5358\u3067\u3001Smiles\u306e\u69cb\u9020\u5f0f\u3092\u30c6\u30ad\u30b9\u30c8\u30a8\u30ea\u30a2\u306b\u8cbc\u308a\u4ed8\u3051\u3001Read Smiles\u30dc\u30bf\u30f3\u3092\u30af\u30ea\u30c3\u30af\u3059\u308b\u3060\u3051\u3067\u3059\u3002<br>\u8a08\u7b97\u7d50\u679c\u306f\u3001\u6700\u521d\u306e\u8a08\u7b97\u306e\u6642\u306f\u30bf\u30a4\u30c8\u30eb\u3082\u542b\u3081\u3066\u30b3\u30d4\u30da\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/MAGICIAN\/Examples\/images\/YMBDesc.png\" alt=\"\"\/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\">Smiles\u306e\u30ea\u30b9\u30c8\u3092\u4e00\u62ec\u3067\u8a08\u7b97\u3059\u308bPro\u30d0\u30fc\u30b8\u30e7\u30f3\u3082\u3042\u308a\u307e\u3059\u304c\u3001\u5b66\u751f\u306fSmiles\u3069\u3053\u308d\u304b\u304d\u3061\u3093\u3068\u5206\u5b50\u69cb\u9020\u3092\u63cf\u304f\u3068\u3053\u308d\u304b\u3089\u3084\u3063\u3066\u304f\u3060\u3055\u3044\u3002\u3069\u3093\u306a\u5b98\u80fd\u57fa\u304c\u3069\u3093\u306a\u7269\u6027\u3092\u6301\u3064\u306e\u304b\u4f53\u611f\u3057\u3001\u5316\u5b66\u306e\u5e38\u8b58\u3092\u8eab\u306b\u3064\u3051\u308b\u3053\u3068\u3082\u5927\u4e8b\u3067\u3059\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u7c21\u5358\u306a\u5206\u5b50\u306e\u63cf\u304d\u65b9\u306f[\u3053\u3061\u3089\u3092\u53c2\u7167]()\u3057\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">YMB\u306f\u4e00\u822c\u516c\u958b\u3057\u3066\u306a\u3044\u306e\u3067\u3001\u7d50\u679c\u3060\u3051\u3092\u307e\u3068\u3081\u3066\u304a\u304f\u3068\u6b21\u306e\u3088\u3046\u306b\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<textarea name=\"OutPut\" id=\"textarea1\" cols=\"80\" rows=\"10\"><\/textarea>\n\n\n\n<p class=\"wp-block-paragraph\">YMB\u306fSmiles\u306e\u69cb\u9020\u5f0f\u304b\u3089\u6b21\u306e\u7269\u6027\u3092\u4e88\u6e2c\u3057\u307e\u3059\u3002<br><br>MW \u5206\u5b50\u91cf<br><br>BP[K] \u6cb8\u70b9<br><br>MP[K] \u878d\u70b9<br><br>AntA AntB AntC \u30a2\u30f3\u30c8\u30ef\u30f3\u5b9a\u6570<br><br>Tc[K] Pc[MPa] Vc[cm^3] \u81e8\u754c\u5b9a\u6570<br><br>logKow \u30aa\u30af\u30bf\u30ce\u30fc\u30eb\/\u6c34\u5206\u914d\u6bd4\u7387<br><br>logS [g\/100g\u6c34] \u6c34\u3078\u306e\u6eb6\u89e3\u5ea6<br><br>logBCF \u751f\u7269\u6fc3\u7e2e\u4fc2\u6570<br><br>SoilPar \u571f\u3078\u306e\u5206\u914d\u4fc2\u6570<br><br>logHenryC \u30d8\u30f3\u30ea\u30fc\u5b9a\u6570<br><br>logOHR OH\u30e9\u30b8\u30ab\u30eb\u3068\u306e\u53cd\u5fdc\u901f\u5ea6<br><br>Mol Surface (\u00c5^2 ) Mol Volume (\u00c5^3 ) \u5206\u5b50\u8868\u9762\u7a4d\u3001\u4f53\u7a4d<br><br>Ovality \u7403\u5f62\u5ea6<br><br>Density(g\/cm^3) \u5bc6\u5ea6<br><br>Hv(@BP KJ\/mol) \u6cb8\u70b9\u306b\u304a\u3051\u308b\u84b8\u767a\u6f5c\u71b1<br><br>Hansen totHSP \u30cf\u30f3\u30bb\u30f3\u6eb6\u89e3\u5ea6\u30d1\u30e9\u30e1\u30fc\u30bf\u306e\u30c8\u30fc\u30bf\u30eb<br><br>Hansen dD Hansen dP Hansen dH HSP,\u5206\u6563\u9805\u3001\u5206\u6975\u9805\u3001\u6c34\u7d20\u7d50\u5408\u9805<br><br>Hansen dHAcid Hansen dHbase \u6c34\u7d20\u7d50\u5408\u9805Acid, Base<br><br>Mol Conec Index \u5206\u5b50\u7d50\u5408\u30a4\u30f3\u30c7\u30c3\u30af\u30b9<br><br>Symmetry Index \u5bfe\u79f0\u6027\u30a4\u30f3\u30c7\u30c3\u30af\u30b9<br><br>Heat Capacity(Liq. J\/mol\u30fbK) \u6c17\u4f53\u306e\u71b1\u5bb9\u91cf<br><br>log Viscosity(Liq.mPa\u30fbs) \u6db2\u4f53\u306e\u7c98\u5ea6<br><br>Thermal Conductivity(Liq.mW\/mK) \u71b1\u4f1d\u5c0e\u5ea6<br><br>Surface Tension(Liq. mN\/m) \u8868\u9762\u5f35\u529b<br><br>Refractive Index \u5c48\u6298\u7387<br><br>Heat of Formation(KJ\/mol) \u751f\u6210\u71b1<br><br>Parachore \u30d1\u30e9\u30b3\u30fc\u30eb<br><br>Max plus Charge_atom \u6700\u5927+\u96fb\u8377<br><br>Min minus Charge atom \u6700\u5c0f-\u96fb\u8377<br><br>pKa pKa<br><br>Heat of Combustion KJ\/mol \u71c3\u713c\u71b1<br><br>Std Heat of Formation KJ\/mol \u6a19\u6e96\u751f\u6210\u71b1<br><br>Std Gibbs E of Formation KJ\/mol \u6a19\u6e96Gibbs\u30a8\u30cd\u30eb\u30ae\u30fc<br><br>Porlarzability \u5206\u6975\u7387<br><br>Ionization Potential \u30a4\u30aa\u30f3\u5316\u30a8\u30cd\u30eb\u30ae\u30fc<br><br>LUMO \u6700\u4f4e\u7a7a\u8ecc\u9053<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">RDkit-\u8b58\u5225\u5b50\u306e\u4f5c\u6210<\/h2>\n\n\n\n<p class=\"wp-block-paragraph\">RDKit\u306f\u666e\u901a\u306fPython\u3092\u4f7f\u3063\u3066\u5229\u7528\u3059\u308b\u306e\u304c\u666e\u901a\u3067\u3059\u304c\u3001RDKit\u306eJavaScript\u7248\u3092\u4f7f\u3044\u30d6\u30e9\u30a6\u30b6\u30fc\u304b\u3089\u8a08\u7b97\u3067\u304d\u308b\u3088\u3046\u306b\u3057\u3066\u3042\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u4f5c\u6210\u65b9\u6cd5\u306fYMB\u3068\u540c\u3058\u3067\u3001Smiles\u3092\u30da\u30fc\u30b9\u30c8\u3057\u3066\u8a08\u7b97\u3092\u7e70\u308a\u8fd4\u3057\u3001\u6700\u5f8c\u306b\u8a08\u7b97\u7d50\u679c\u3092\u30c6\u30fc\u30d6\u30eb\u306b\u623b\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/MAGICIAN\/Examples\/images\/RDKitDesc.png\" alt=\"\"\/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\">\u3068\u3066\u3082\u7c21\u5358\u306b\u30c6\u30fc\u30d6\u30eb\u3092\u7528\u610f\u3067\u304d\u308b\u306e\u3067\u3001\u3053\u308c\u306b\u3064\u3044\u3066\u306f\u81ea\u5206\u3067\u3084\u3063\u3066\u307f\u307e\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">KDKit\u306b\u95a2\u3057\u3066\u3082\u3001\u30ea\u30b9\u30c8\u4e0a\u306eSmiles\u3092\u4e00\u62ec\u3067\u8a08\u7b97\u3059\u308bPro\u30d0\u30fc\u30b8\u30e7\u30f3\u3082\u3042\u308a\u307e\u3059\u3002<br>Pro\u30d0\u30fc\u30b8\u30e7\u30f3\u306fRDKit\u304c\u751f\u6210\u3057\u305f\u5206\u5b50\u306e\uff13\u6b21\u5143\u69cb\u9020\u304b\u3089CNDO\/2\u5206\u5b50\u8ecc\u9053\u8a08\u7b97\u3082\u884c\u3044\u3001\u8a08\u7b97\u7d50\u679c\u3092\u4e00\u89a7\u8868\u306b\u3057\u3066\u8fd4\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">CNDO\/2, \u5206\u5b50\u8ecc\u9053\u8a08\u7b97\u306b\u3088\u308b\u8b58\u5225\u5b50\u306e\u4f5c\u6210<\/h2>\n\n\n\n<p class=\"wp-block-paragraph\">RDKit\u306e\u6a5f\u80fd\u3092\u4f7f\u3046\u3068Smiles\u306e\u69cb\u9020\u5f0f\u304b\u3089\u3001<a href=\"https:\/\/www.pirika.com\/Chemistry\/JP\/Other\/RDkit-Smiles23Dstruct.html\">\uff13\u6b21\u5143\u306e\u5206\u5b50\u5ea7\u6a19\u3092\u5165\u624b<\/a>\u3059\u308b\u4e8b\u304c\u3067\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u305d\u3057\u3066\u4ee5\u4e0b\u306e\u30da\u30fc\u30b8\u3067CNDO\/2\u8a08\u7b97\u3092\u884c\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><a href=\"https:\/\/www.pirika.com\/Program\/MO-Other\/Y-CNDO2\/index.html\" target=\"_blank\" rel=\"noreferrer noopener\">Y-CNDO\/2\u3092\u5225\u30bf\u30d6\u3067\u958b\u304f<\/a><\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/MAGICIAN\/Examples\/images\/CNDODesc.png\" alt=\"\"\/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\">\u5206\u5b50\u8ecc\u9053\u6cd5\u3092\u4f7f\u3063\u305f\u8b58\u5225\u5b50\u306e\u4f5c\u6210\u306f\u6700\u3082\u3088\u304f\u884c\u308f\u308c\u3066\u3044\u308b\u65b9\u6cd5\u3067\u3059\u3002<br>\u4e00\u5fdcCNDO\/2\u3067\u8a08\u7b97\u3057\u305f\u7d50\u679c\u3092\u6dfb\u4ed8\u3057\u3066\u304a\u304d\u307e\u3059\u304c\u3001\u826f\u597d\u306a\u63a8\u7b97\u5f0f\u306e\u4f5c\u6210\u306b\u306f\u81f3\u3063\u3066\u3044\u307e\u305b\u3093\u3002<\/p>\n\n\n\n<textarea name=\"OutPut\" id=\"textarea2\" cols=\"80\" rows=\"10\"><\/textarea>\n\n\n\n<p class=\"wp-block-paragraph\">\u305f\u3060\u3001\u4eca\u306e\u6642\u4ee3\u306a\u3089CNDO\/2\u3067\u8a08\u7b97\u3059\u308b\u5fc5\u8981\u306f\u3042\u308a\u307e\u305b\u3093\u3002RDKit\u3067\u5f97\u305f\uff13\u6b21\u5143\u69cb\u9020\u3092Babel\u30bd\u30d5\u30c8\u3092\u4f7f\u3063\u3066\u3001GAMESS\u306a\u3069\u306e\u30d5\u30a9\u30fc\u30de\u30c3\u30c8\u306b\u5909\u63db\u3057\u3066\u3001\u3082\u3063\u3068\u9ad8\u5ea6\u306a\u5206\u5b50\u8ecc\u9053\u8a08\u7b97\u306b\u30c8\u30e9\u30a4\u3059\u308b\u306e\u3082\u826f\u3044\u3068\u601d\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u3053\u308c\u304c\u3067\u304d\u305f\u3089<\/p>\n\n\n\n<h3 class=\"wp-block-heading\"><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/magician\/mw3mi\/mw3\">\u305d\u306e3\u3001\u30c7\u30fc\u30bf\u89e3\u6790<\/a><\/h3>\n\n\n\n<p class=\"wp-block-paragraph\">\u3078\u9032\u307f\u307e\u3059\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\"><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\">\u60c5\u5831\u5316\u5b66<\/a> > <a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/magician\">MAGICIAN \u990a\u6210\u8b1b\u5ea7<\/a> > <a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/magician\/mw3mi\">\u30de\u30a4\u30af\u30ed\u6ce2\u30683\u3064\u306eMI<\/a> > \u6709\u6a5f\u7269\u306e\u8b58\u5225\u5b50\u306e\u4f5c\u6210\u6cd5<\/h3>\n\n\n\n<p class=\"wp-block-paragraph\">Copyright pirika.com since 1999-&nbsp;<br>Mail: yamahiro<mark style=\"background-color:rgba(0, 0, 0, 0)\" class=\"has-inline-color has-bright-red-color\"><strong>X<\/strong><\/mark>pirika.com (<mark style=\"background-color:rgba(0, 0, 0, 0)\" class=\"has-inline-color has-bright-red-color\"><strong>X<\/strong><\/mark>\u3092@\u306b\u7f6e\u304d\u63db\u3048\u3066\u304f\u3060\u3055\u3044) \u30e1\u30fc\u30eb\u306e\u4ef6\u540d\u306f[<mark style=\"background-color:rgba(0, 0, 0, 0)\" class=\"has-inline-color has-bright-red-color\"><strong>pirika<\/strong><\/mark>]\u3067\u59cb\u3081\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n<script type=\"text\/javascript\">\nvar MyJSON1=\"Solvent\\t1min\\tMW\\tBP[K]\\tMP[K]\\tAntA\\tAntB\\tAntC\\tTc[K]\\tPc[MPa]\\tVc[cm^3]\\tlogKow\\tlogS\\tlogBCF\\tSoilPar\\tlogHenryC\\tlogOHR\\tMol_Surface\\tOvality\\tDensity(g\/cm^3)\\tHv(@BP KJ\/mol)\\tHansen_totHSP\\tMol_Volume33\\tHansen_dD33\\tHansen_dP33\\tHansen_dH33\\tHansen_dHdo33\\tHansen_dHac33\\tMol_Conec_Index\\tSymmetry_Index\\tHeat_Capacity(Liq. J\/mol\u30fbK)\\tlog_Viscosity(Liq.mPa\u30fbs)\\tThermal_Conductivity(Liq.mW\/mK)\\tSurface_Tension(Liq. mN\/m)\\tRefractive_Index\\tHeat_of_Formation(KJ\/mol)\\tParachore\\tMax_plus_Charge_atom\\tMin_minus_Charge_atom\\tpKa\\tHeat of Combustion KJ\/mol\\tStd Heat of Formation KJ\/mol\\tStd Gibbs E of Formation KJ\/mol\\tPorlarzability\\tIonization Potential\\tLUMO\\tSmiles\\tFormula\\nmethanol\\t65\\t32.042\\t329.95\\t193.27\\t7.6091\\t1273.9\\t212.632\\t507.42\\t8.481\\t111.6\\t-0.425\\t2.099\\t2.675\\t0.18\\t-5.366\\t-11.488\\t62.55\\t1.071\\t0.763\\t34.85374\\t29.3\\t39.17\\t16.1\\t14.2\\t29.6\\t18.8\\t22.9\\t1\\t0\\t86.35\\t-0.103\\t205\\t15.41\\t1.312\\t-209.5\\t81.84\\t0.047\\t-0.177\\t9.83\\t-613\\t-243.2715614\\t-168.5525773\\t3.25\\t10.44\\t2.05\\tOC\\tCH4O\\nEthanol\\t78\\t46.068\\t339.95\\t173.53\\t7.4593\\t1254.2\\t207.141\\t513.16\\t6.35\\t165.4\\t-0.048\\t1.654\\t2.058\\t0.304\\t-5.196\\t-11.375\\t82.44\\t1.129\\t0.785\\t36.06393\\t25.5\\t58.75\\t15.8\\t10.3\\t20\\t12.3\\t15.8\\t1.4142\\t0\\t117.25\\t-0.088\\t183.34\\t22.09\\t1.355\\t-227.47\\t121.95\\t0.132\\t-0.214\\t10.15\\t-1223.8\\t-270.2587785\\t-165.1697408\\t5.09\\t10.4\\t2.11\\tCCO\\tC2H6O\\n1-Propanol\\t98\\t60.094\\t363\\t178.08\\t7.4535\\t1323.2\\t199.517\\t537.38\\t5.207\\t223.1\\t0.417\\t1.097\\t2.302\\t0.518\\t-5.003\\t-11.235\\t104.25\\t1.205\\t0.794\\t38.31988\\t23.5\\t75.88\\t16\\t7.8\\t15.6\\t9.2\\t12.6\\t1.9142\\t0\\t148.28\\t0.072\\t173.72\\t24.36\\t1.379\\t-254.66\\t161.4\\t0.128\\t-0.219\\t9.54\\t-1839.7\\t-301.8559706\\t-166.886352\\t6.93\\t10.42\\t2.22\\tCCCO\\tC3H8O\\nn-Butanol\\t109\\t74.12\\t383.18\\t190.22\\t7.3133\\t1395.1\\t204.708\\t556.25\\t4.444\\t283.1\\t1.026\\t0.681\\t1.443\\t0.906\\t-4.842\\t-11.118\\t126.49\\t1.277\\t0.799\\t41.11117\\t22.1\\t93.1\\t16.1\\t6.7\\t13.4\\t8.2\\t10.5\\t2.4142\\t0\\t170.87\\t-0.007\\t161.83\\t26.6\\t1.398\\t-273.52\\t201.05\\t0.126\\t-0.22\\t10.05\\t-2456.6\\t-321.1663126\\t-159.3522718\\t8.78\\t10.41\\t2.27\\tCCCCO\\tC4H10O\\n1-Pentanol \\t106\\t88.146\\t407.41\\t207.92\\t7.2779\\t1457.1\\t197.116\\t586.13\\t3.931\\t336.3\\t1.383\\t0.174\\t1.289\\t1.202\\t-4.655\\t-11.01\\t147.51\\t1.338\\t0.809\\t44.17255\\t21.2\\t108.75\\t16.2\\t5.9\\t11.8\\t7\\t9.5\\t2.9142\\t33.33\\t201.67\\t0.127\\t158.62\\t27.77\\t1.405\\t-294.81\\t242.69\\t0.126\\t-0.22\\t10.44\\t-3051.2\\t-349.5817436\\t-156.7619559\\t10.6\\t10.4\\t2.41\\tCCCCCO\\tC5H12O\\n1-Hexanol\\t92\\t102.172\\t432.53\\t210.29\\t7.2508\\t1531.3\\t191.037\\t608.34\\t3.377\\t393.2\\t1.88\\t-0.489\\t1.014\\t1.482\\t-4.149\\t-11.112\\t169.93\\t1.402\\t0.814\\t45.53759\\t20.5\\t125.47\\t16.2\\t5.5\\t10.4\\t5.8\\t8.7\\t3.4142\\t0\\t234.11\\t0.246\\t156.93\\t29.06\\t1.413\\t-319.72\\t283.21\\t0.126\\t-0.22\\t10.74\\t-3668.2\\t-376.5842136\\t-151.7566704\\t12.44\\t10.42\\t2.45\\tCCCCCCO\\tC6H14O\\n1-Chlorobutane\\t76\\t92.562\\t353.69\\t164.72\\t6.9018\\t1203.9\\t218.866\\t541.47\\t3.914\\t304.6\\t2.333\\t-1.329\\t1.44\\t1.995\\t-1.472\\t-11.751\\t131.24\\t1.23\\t0.892\\t30.55878\\t17.5\\t103.26\\t16\\t5.4\\t4\\t1.5\\t3.7\\t2.4142\\t0\\t159.83\\t-0.344\\t128.86\\t22.69\\t1.403\\t-136.84\\t230.48\\t0.033\\t-0.202\\t9.27\\t-2455.2\\t-184.0767828\\t-44.02167912\\t5.92\\t10.62\\t1.68\\tClCCCC\\tC4H9Cl\\n1-Bromobutane\\t95\\t137.012\\t365.3\\t185.67\\t6.9271\\t1261.9\\t219.712\\t540.74\\t3.968\\t330.5\\t2.801\\t-1.248\\t1.052\\t2.392\\t-1.394\\t-11.54\\t139.66\\t1.263\\t1.253\\t31.50228\\t17.6\\t108.82\\t16.7\\t4.1\\t4.2\\t0.1\\t4.2\\t2.4142\\t0\\t165.36\\t-0.21\\t111.22\\t23.98\\t1.435\\t-84.24\\t245.17\\t0.027\\t-0.15\\t8.82\\t-2527.6\\t-122.6272109\\t-3.326290733\\t11.45\\t10.53\\t0.42\\tCCCCBr\\tC4H9Br\\nAcetic acid\\t110\\t60.052\\t408.74\\t294.89\\t7.3604\\t1453\\t188.772\\t604.43\\t6.275\\t176.3\\t-0.073\\t1.757\\t0.164\\t-0.138\\t-6.382\\t-11.994\\t85.96\\t1.174\\t1.019\\t35.21213\\t22.3\\t59.09\\t16.8\\t11.6\\t23.5\\t19.9\\t12.6\\t1.7321\\t0\\t118.89\\t0.504\\t179.82\\t40.46\\t1.364\\t-402.94\\t133.59\\t0.26\\t-0.305\\t4.6\\t-770.9\\t-479.6426012\\t-376.9383692\\t5.08\\t11.42\\t0.42\\tOC(C)=O\\tC2H4O2\\nEthyl acetate\\t73\\t88.104\\t356.38\\t188.6\\t7.0769\\t1254.3\\t215.688\\t530.98\\t3.989\\t285.8\\t0.777\\t0.601\\t-0.631\\t1.25\\t-3.701\\t-11.558\\t126.79\\t1.225\\t0.89\\t31.96126\\t18.2\\t98.49\\t15.8\\t5.8\\t7.5\\t0.1\\t7.5\\t2.7701\\t0\\t162.43\\t-0.263\\t136.61\\t23\\t1.367\\t-416.08\\t214.5\\t0.258\\t-0.307\\t10.97\\t-2069.9\\t-462.6682943\\t-319.3447273\\t8.86\\t10.76\\t0.9\\tCCOC(C)=O\\tC4H8O2\\nDichloromethane\\t41\\t84.926\\t313.29\\t176.61\\t7.2819\\t1147.6\\t220.614\\t505.48\\t6.192\\t189.3\\t1.029\\t0.671\\t1.196\\t-1.805\\t-3.083\\t-12.425\\t80.33\\t1.078\\t1.403\\t28.36973\\t20.6\\t59.72\\t18.2\\t8.5\\t9\\t8.7\\t2.2\\t1.4142\\t66.67\\t119.2\\t-0.17\\t125.92\\t24.34\\t1.446\\t-76.77\\t130.68\\t0.122\\t-0.12\\t2.18\\t-519.1\\t-125.1810245\\t-80.77425483\\t0.03\\t11.25\\t0.68\\tClCCl\\tCH2Cl2\\nChloroform\\t49\\t119.368\\t335.81\\t232.18\\t6.8072\\t1103.4\\t218.364\\t527.11\\t5.378\\t235.1\\t1.783\\t-0.122\\t1.343\\t-1.251\\t-2.384\\t-13.481\\t93.78\\t1.084\\t1.577\\t29.23595\\t18.9\\t74.3\\t18.1\\t4.4\\t6.2\\t6.2\\t0\\t1.7321\\t75\\t127.07\\t-0.224\\t107.04\\t26.43\\t1.468\\t-78.73\\t175.47\\t0.135\\t-0.078\\t1.4\\t-404\\t-128.4715429\\t-70.07531281\\t7\\t11.29\\t0.41\\tClC(Cl)Cl\\tCHCl3\\nAcetone\\t56\\t58.078\\t318.02\\t189.68\\t7.1316\\t1143.2\\t224.061\\t500.68\\t4.838\\t212.1\\t-0.131\\t1.392\\t0.226\\t2.007\\t-4.335\\t-11.689\\t96.42\\t1.141\\t0.795\\t27.83638\\t18.9\\t73.3\\t16.2\\t9.9\\t6.6\\t0.1\\t6.6\\t1.7321\\t0\\t124.64\\t-0.471\\t151.03\\t19.8\\t1.355\\t-200.92\\t154.64\\t0.197\\t-0.311\\t9.17\\t-1656\\t-237.360047\\t-142.5006513\\t6.32\\t10.13\\t0.81\\tCC(C)=O\\tC3H6O\\nDMF\\t131\\t73.096\\t411.84\\t207.3\\t7.3073\\t1524.3\\t205.675\\t634.3\\t4.548\\t236.9\\t-0.349\\t2.301\\t-0.097\\t-0.982\\t-0.178\\t-11.126\\t109.21\\t1.236\\t0.935\\t39.09829\\t23.8\\t78.5\\t17.3\\t16\\t8.2\\t0.4\\t8.2\\t2.2701\\t0\\t151.03\\t0.167\\t170.08\\t36.75\\t1.434\\t-185.2\\t197.85\\t0.188\\t-0.33\\t10.78\\t-1491.6\\t-229.8761751\\t-90.79359712\\t8.1\\t9.44\\t0.88\\tCN(C)C=O\\tC3H7NO\\nEhtyl ether\\t32\\t74.12\\t318.65\\t148.97\\t6.8185\\t1068.6\\t225.874\\t472.86\\t3.7\\t276.7\\t1.241\\t0.302\\t1.057\\t0.647\\t-3.279\\t-11.151\\t125.98\\t1.201\\t0.734\\t27.45938\\t16.7\\t101\\t14.8\\t5.2\\t4.7\\t0.1\\t4.7\\t2.4142\\t40\\t148.22\\t-0.573\\t121.87\\t16.95\\t1.356\\t-259.27\\t207.8\\t0.055\\t-0.207\\t10.24\\t-2494\\t-274.7532992\\t-119.0433787\\t8.84\\t9.85\\t1.97\\tCCOCC\\tC4H10O\\n1,4-Dioxane\\t53\\t88.104\\t378.98\\t222.27\\t6.9963\\t1322.9\\t215.605\\t586.9\\t5.155\\t237.2\\t0.01\\t1.662\\t-0.257\\t1.362\\t-4.687\\t-11.35\\t118.62\\t1.239\\t1\\t35.66091\\t20\\t86.57\\t17.3\\t8.5\\t9\\t0.1\\t9\\t3\\t33.33\\t137.46\\t-0.18\\t140.63\\t30.33\\t1.391\\t-395.74\\t218.15\\t0.097\\t-0.204\\t6.83\\t-2156.6\\t-385.5978106\\t-204.7850822\\t8.6\\t10.19\\t1.42\\tC1OCCOC1\\tC4H8O2\\nn-Butyl amine\\t70\\t73.138\\t356.44\\t205.69\\t7.0441\\t1235.8\\t213.528\\t523.26\\t4.133\\t316.2\\t0.892\\t0.561\\t0.402\\t1.838\\t-4.156\\t-10.438\\t132.63\\t1.279\\t0.737\\t32.78831\\t17.9\\t98.3\\t16.1\\t4.5\\t7.6\\t2.6\\t7.1\\t2.4142\\t0\\t166.79\\t-0.318\\t145.67\\t21.97\\t1.407\\t-83.36\\t209.53\\t0.019\\t-0.027\\t10.06\\t-2774\\t-123.8705373\\t45.01570965\\t9.56\\t9.66\\t2.76\\tCCCCN\\tC4H11N\\nTripropylamine\\t56\\t143.268\\t423.28\\t190.94\\t6.9854\\t1442.5\\t201.309\\t590.54\\t2.142\\t578.1\\t3.446\\t-1.538\\t2.769\\t0.246\\t-3.682\\t-9.68\\t234.28\\t1.471\\t0.757\\t36.96729\\t16.5\\t188.7\\t15.2\\t1.9\\t2.1\\t0.1\\t2.1\\t4.8461\\t20\\t307.61\\t-0.08\\t117.99\\t20.81\\t1.417\\t-139.69\\t409.75\\t0.009\\t-0.043\\t8.91\\t-5891.3\\t-205.6344329\\t134.7360494\\t18.81\\t9.22\\t2.71\\tCCCN(CCC)CCC\\tC9H21N\\nn-Hexane\\t25\\t86.172\\t345.21\\t154.22\\t6.8523\\t1170.7\\t222.719\\t510.23\\t3.068\\t373.5\\t3.252\\t-1.998\\t1.561\\t2.056\\t0.036\\t-11.247\\t157.82\\t1.286\\t0.674\\t29.45761\\t15.8\\t127.58\\t15.1\\t0.1\\t0.1\\t0.1\\t0.1\\t2.9142\\t33.33\\t194.52\\t-0.485\\t115.4\\t17.46\\t1.381\\t-147.83\\t269.4\\t0.008\\t-0.043\\t11.18\\t-3845.7\\t-188.2746308\\t4.32686408\\t11.82\\t10.39\\t2.75\\tCCCCCC\\tC6H14\\nn-Heptane\\t26\\t100.198\\t371.09\\t167.08\\t6.8326\\t1242.1\\t216.379\\t538.38\\t2.761\\t431.2\\t3.772\\t-2.555\\t2.215\\t2.27\\t0.228\\t-11.106\\t179.62\\t1.347\\t0.692\\t31.68301\\t15.9\\t144.71\\t15.3\\t0.1\\t0.1\\t0.1\\t0.1\\t3.4142\\t57.14\\t217.15\\t-0.376\\t114.49\\t19.29\\t1.39\\t-175.02\\t308.85\\t0.009\\t-0.043\\t10.57\\t-4461.7\\t-219.8718228\\t2.610252881\\t13.66\\t10.42\\t2.82\\tCCCCCCC\\tC7H16\\nCarbon 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