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vfscalfani/Some RDKit Diffs.ipynb

Created October 2, 2019 18:34
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Some RDKit Diffs.ipynb
{
"cells": [
{
"cell_type": "code",
"execution_count": 1,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"'2019.03.2'"
]
},
"execution_count": 1,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"from rdkit import Chem\n",
"from rdkit.Chem.Draw import IPythonConsole\n",
"from rdkit.Chem import Draw\n",
"IPythonConsole.ipython_useSVG=True\n",
"from rdkit import rdBase\n",
"rdBase.rdkitVersion"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"## SMILES Index 1591"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"# SMILES Index 1591\n",
"# O=C[99Tc]1234(C=O)(C=O)c5c1c2c3c54C6=NC7=CC=CC=C7S6\n",
"\n",
"# RDKit InChI\n",
"# InChI=1S/C12H4NS.3CHO.Tc/c1-2-6-9(5-1)12-13-10-7-3-4-8-11(10)14-12;3*1-2;/h3-4,7-8H;3*1H;/i;;;;1+1\n",
"\n",
"# Open Babel InChI\n",
"# InChI=1S/C12H8NS.3CHO.Tc/c1-2-6-9(5-1)12-13-10-7-3-4-8-11(10)14-12;3*1-2;/h1-8H;3*1H;/i;;;;1+1\n",
"\n",
"# comments: different H counts. \n",
"# This one is a bit crazy, so not surprised there is a difference here. "
]
},
{
"cell_type": "code",
"execution_count": 3,
"metadata": {},
"outputs": [
{
"data": {
"image/png": 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"<path class='bond-18' d='M 338.591,27.9135 309.877,49.868' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-19' d='M 297.451,46.3685 275.519,42.2644' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-19' d='M 275.519,42.2644 253.587,38.1603' style='fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<text x='100.008' y='15.4243' style='font-size:17px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='102.344' y='104.977' style='font-size:17px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan style='baseline-shift:super;font-size:12.75px;'>99</tspan><tspan>Tc</tspan></text>\n",
"<text x='57.2051' y='33.0671' style='font-size:17px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='145.897' y='21.5464' style='font-size:17px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='249.999' y='128.33' style='font-size:17px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='239.805' y='45.4769' style='font-size:17px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#CCCC00' ><tspan>S</tspan></text>\n",
"</svg>\n"
],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f9107781300>"
]
},
"execution_count": 3,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"m1591 = Chem.MolFromSmiles('O=C[99Tc]1234(C=O)(C=O)c5c1c2c3c54C6=NC7=CC=CC=C7S6')\n",
"m1591"
]
},
{
"cell_type": "code",
"execution_count": 4,
"metadata": {},
"outputs": [
{
"data": {
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"<path class='bond-12' d='M 190.729,128.571 202.514,132.401' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-12' d='M 202.514,132.401 214.299,136.23' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-13' d='M 190.729,99.3506 202.675,95.4693' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-13' d='M 202.675,95.4693 214.62,91.588' style='fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-14' d='M 235.696,113.961 228.877,123.346' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-14' d='M 228.877,123.346 222.058,132.731' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-14' d='M 228.922,113.341 224.149,119.911' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-14' d='M 224.149,119.911 219.376,126.48' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-15' d='M 235.696,113.961 228.877,104.576' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-15' d='M 228.877,104.576 222.058,95.1911' style='fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-16' d='M 207.828,68.1818 220.164,68.1818' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-16' d='M 220.164,68.1818 232.5,68.1818' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-16' d='M 207.828,62.3377 220.164,62.3377' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-16' d='M 220.164,62.3377 232.5,62.3377' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-17' d='M 207.828,48.7013 220.164,48.7013' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-17' d='M 220.164,48.7013 232.5,48.7013' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-17' d='M 207.828,42.8571 220.164,42.8571' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-17' d='M 220.164,42.8571 232.5,42.8571' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-18' d='M 207.828,29.2208 220.164,29.2208' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-18' d='M 220.164,29.2208 232.5,29.2208' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-18' d='M 207.828,23.3766 220.164,23.3766' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-18' d='M 220.164,23.3766 232.5,23.3766' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<text x='214.299' y='142.471' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='214.62' y='95.1911' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#CCCC00' ><tspan>S</tspan></text>\n",
"<text x='232.5' y='70.1299' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='232.5' y='50.6494' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='232.5' y='31.1688' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='212.693' y='12.1753' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan style='baseline-shift:super;font-size:6.75px;'>99</tspan><tspan>Tc</tspan></text>\n",
"</svg>\n"
],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f91077d7298>"
]
},
"execution_count": 4,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"RDKit_In1591 = Chem.MolFromInchi('InChI=1S/C12H4NS.3CHO.Tc/c1-2-6-9(5-1)12-13-10-7-3-4-8-11(10)14-12;3*1-2;/h3-4,7-8H;3*1H;/i;;;;1+1')\n",
"RDKit_In1591"
]
},
{
"cell_type": "code",
"execution_count": 5,
"metadata": {},
"outputs": [
{
"data": {
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"<path class='bond-14' d='M 235.696,113.961 228.877,123.346' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-14' d='M 228.877,123.346 222.058,132.731' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-14' d='M 228.922,113.341 224.149,119.911' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-14' d='M 224.149,119.911 219.376,126.48' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-15' d='M 235.696,113.961 228.877,104.576' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-15' d='M 228.877,104.576 222.058,95.1911' style='fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-16' d='M 207.828,68.1818 220.164,68.1818' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-16' d='M 220.164,68.1818 232.5,68.1818' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-16' d='M 207.828,62.3377 220.164,62.3377' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-16' d='M 220.164,62.3377 232.5,62.3377' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-17' d='M 207.828,48.7013 220.164,48.7013' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-17' d='M 220.164,48.7013 232.5,48.7013' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-17' d='M 207.828,42.8571 220.164,42.8571' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-17' d='M 220.164,42.8571 232.5,42.8571' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-18' d='M 207.828,29.2208 220.164,29.2208' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-18' d='M 220.164,29.2208 232.5,29.2208' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-18' d='M 207.828,23.3766 220.164,23.3766' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-18' d='M 220.164,23.3766 232.5,23.3766' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<text x='214.299' y='142.471' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='214.62' y='95.1911' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#CCCC00' ><tspan>S</tspan></text>\n",
"<text x='232.5' y='70.1299' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='232.5' y='50.6494' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='232.5' y='31.1688' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='212.693' y='12.1753' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan style='baseline-shift:super;font-size:6.75px;'>99</tspan><tspan>Tc</tspan></text>\n",
"</svg>\n"
],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f91077d72f0>"
]
},
"execution_count": 5,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"OB_In1591 = Chem.MolFromInchi('InChI=1S/C12H8NS.3CHO.Tc/c1-2-6-9(5-1)12-13-10-7-3-4-8-11(10)14-12;3*1-2;/h1-8H;3*1H;/i;;;;1+1')\n",
"OB_In1591"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"## SMILES Index 1773"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"# SMILES Index 1773\n",
"# O=N(C(C)(C)C)=CC1=CC2=CC=CC=C2N3C1=NN=N3\n",
"\n",
"# RDKit InChI\n",
"# InChI=1S/C14H15N5O/c1-14(2,3)18(20)9-11-8-10-6-4-5-7-12(10)19-13(11)15-16-17-19/h4-9H,1-3H3\n",
"\n",
"# ChemDraw InChI\n",
"# InChI=1S/C14H15N5O/c1-14(2,3)18(20)9-11-8-10-6-4-5-7-12(10)19-13(11)15-16-17-19/h4-9H,1-3H3/b18-9-\n",
"\n",
"# comments: different stereochemistry, ChemDraw adds double bond configuration,\n",
"# but these seem like the same to me. Maybe an issue with InChI? "
]
},
{
"cell_type": "code",
"execution_count": 12,
"metadata": {},
"outputs": [
{
"data": {
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"<path class='bond-17' d='M 248.224,18.6489 266.876,9.10955' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-18' d='M 275.837,11.2848 288.84,24.2485' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-18' d='M 273.408,17.6221 282.51,26.6966' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<text x='184.338' y='129.647' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan><tspan style='baseline-shift:super;font-size:7.5px;'>-</tspan><tspan></tspan></text>\n",
"<text x='172.748' y='100.71' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan><tspan style='baseline-shift:super;font-size:7.5px;'>+</tspan><tspan></tspan></text>\n",
"<text x='274.802' y='61.5392' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='239.264' y='26.1093' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='266.876' y='11.9872' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='288.84' y='33.8841' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"</svg>\n"
],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f9107781ad0>"
]
},
"execution_count": 12,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"m1773 = Chem.MolFromSmiles('O=N(C(C)(C)C)=CC1=CC2=CC=CC=C2N3C1=NN=N3')\n",
"m1773"
]
},
{
"cell_type": "code",
"execution_count": 13,
"metadata": {},
"outputs": [
{
"data": {
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"<text x='201.776' y='26.1093' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='174.163' y='11.9872' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='152.2' y='33.8841' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='264.667' y='100.71' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan><tspan style='baseline-shift:super;font-size:7.5px;'>+</tspan><tspan></tspan></text>\n",
"<text x='166.238' y='61.5392' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='253.94' y='129.647' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan><tspan style='baseline-shift:super;font-size:7.5px;'>-</tspan><tspan></tspan></text>\n",
"</svg>\n"
],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f9107224870>"
]
},
"execution_count": 13,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"RDKit_In1773 = Chem.MolFromInchi('InChI=1S/C14H15N5O/c1-14(2,3)18(20)9-11-8-10-6-4-5-7-12(10)19-13(11)15-16-17-19/h4-9H,1-3H3')\n",
"RDKit_In1773"
]
},
{
"cell_type": "code",
"execution_count": 14,
"metadata": {},
"outputs": [
{
"data": {
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"<text x='201.776' y='26.1093' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='174.163' y='11.9872' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='152.2' y='33.8841' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='264.667' y='100.71' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan><tspan style='baseline-shift:super;font-size:7.5px;'>+</tspan><tspan></tspan></text>\n",
"<text x='166.238' y='61.5392' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='253.94' y='129.647' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan><tspan style='baseline-shift:super;font-size:7.5px;'>-</tspan><tspan></tspan></text>\n",
"</svg>\n"
],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f9107224818>"
]
},
"execution_count": 14,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"ChemDraw_In1773 = Chem.MolFromInchi('InChI=1S/C14H15N5O/c1-14(2,3)18(20)9-11-8-10-6-4-5-7-12(10)19-13(11)15-16-17-19/h4-9H,1-3H3/b18-9-')\n",
"ChemDraw_In1773"
]
},
{
"cell_type": "code",
"execution_count": 15,
"metadata": {},
"outputs": [
{
"data": {
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Vq1e7urpyudzO/02y2WxTU1MPD4/GxkYvL69ly5bV1tYSQjIyMsLDw7vsyNnZ+eLFi/L5iL0kFAqpT5eUlMR0LEi+MI2qCFNTUwDIysqiv+u5c+euWLGirq6OEJKdnX3gwAFCyLVr10pLSwkhEydOTExMJIQcPHjQ09Oz89sbGxvv379/7ty5Tz75xNfXd8KECZqamgCgr6//0pqqlMePH+vq6jY1NcnvM/ZOSEgIACxbtozpQJB8YRpVBXV1dWw2W11dXTK50IY6/mjYsGFaWloODg6xsbGEEPHxR1JOOnoRoVCYlZWVkJBw+vTpmV2VRxZfnPLZZ5+tWrVKRp9GlnJzc1kslpaWVk1NDdOxIDnCNKoK/vzzTwCwsbFhKoDCwkJqodXu3btleNlTp055eHh0bk9JSamsrBR/a2VlpbA3zs7OzvDPE1KkqnCKSRUwNU1PaWxs9PHxefr0qZub27p162R4ZVtb29TU1Kampg7t48ePHzZsGPV1cnKyUCicMmWKDPuVIarQVCSuIFVpmEZVATVNz1QaDQ4O/uOPP0xNTb///nvZ1gTpzrnzJ06cWLx4sQw7la0FCxbo6OjcuHHjwYMHTMeC5AXTqCpgcDQaFhYWGRk5ePDgS5cuvfrqqzK/vvSaqi0tLWfPng0ICJB5v7Kiqam5YMECADh69CjTsSB5YayeGJIhptLob7/9tmXLFhaLdeTIEVtbW3l0MXTo0EOdTuS4devW/fv3g4ODXV1dS6lD4/5BPQGQ+flLffHuu+/W1ta+9dZbTAeC5Ibph7Oor0QiEXUYfXV1NZ39PnpURQ0/t27dKtn+8OFDe3v7tLQ0ufZO3d27urpKNoaHh+vq6kZERMi1a4Q6wJt62ZNe8YjP5/N4PD6fz+fzi4qK+t5dfn5+fX09j8fT1tbu+9W6qaEBfHyGmpiEe3v7/fvf/xa3CwQCLy+v5OTkL7/8Uq4B+Pv7Dxo0KC4uLjc3V9yopaVVWVnJ4HyO9F99UFCQoaFhl+UFfHx85PFIBNED06jsSa94BABZWVlFRUVFRUV8Pr/v3WVkZAC9d/SEQGAg/Pkn1Nb6Hjlyhs1m/9NOli1b9uDBA2tr6/3798s1Bm1t7fnz5xNCjh07Jm709fXV0dG5efMmU/M50n/1AQEBXRaOiYqKou4nkLJiejisal668YbH4wkEAhn2uHv3bgAIDg6W4TWl++wzAkCGDCHp6c+1b9u2DQBeeeWV7OxsGsK4fv06APB4vJaWFnHjypUrAWDTpk00BNBBd/ZcCQQCLS0tyZ9WVVU5Ojrm5OTo6urSFCiSNUyjMvbSjTc8Hm/kyJEWFhZbt24ViUSVlZX5+fl96TE9PX3fvn1xcXF9uUj3Xb1KOBzCZpPLl59r/+mnv1gsFofDiY6OpicSQgg1Bv/ll1/ELbdv3waA4cOHNzc30xYGpTt7rjqn0ZUrV16+fLmkpATTqPLCmXoZIy+ueERte4+Pjx8xYkRZWdn8+fMPHjwoEonWrVs3cOBAc3Pz0aNHjxgxwsbGZvTo0dbW1t280bOxsbGxsZHtp3iRhw/h7bdBJILPP4fZs9vb09PB3992ypTjPj7P3N3d6QkGAJYsWfLhhx9GRkbOmjWLapk0aZKdnd29e/d++umnefPm0RYJdONX31liYmJlZeXs2bPF6w2ysrI2bdpkbW1taWlpZWVlbW0t3miAFBfTeVzVSK94JCkiImLp0qVhYWHDh3dR1pfD4YwcOXL27NmbNm2KiIhITEysra2tqalZuXKloaEhn8+fPHmy5LivpKTE09OTmtwICQmRx0erqSE2NgSAzJtHWlvb2//+m4wcSQDIokXy6FaakpISNTU1dXX1srIyceOePXsAYPbs2TQH051ffYfR6BdffMHlck1MTPh8PpvNNjExOXfuXIf/EvT09E6cOCHlV08IWbFihYGBQYdx7tSpU42MjHg8nr+/P1U4BskJplHZk1LxqKqqqqSkhBBSU1Pj7u4eFhZGveXZs2fJycmSVY40NDQ6/DklJiZKqRr35MmTX3/9VSQS1dTUTJgw4cKFCzL/XGfPEjabvPYaqa1tbxSJiKcnASBjxxJG/lRnz54NAHv27BG3VFRUDBw4kMPhFBQU0ByM9GJXpKubeor4pr60tPT8+fOfffZZQECAvb39kCFDACAqKkp6wcDr16/n5eV1uDL18VtaWhYuXLhr1y65fGBECME0Kg9UxSMDAwNq1YtkxaPs7Gxra2tqzPjee+9JKcjU1NSUnp4u+ReVkJDQnapxhJDVq1eLE7RsXbpEOhRp2ryZABBd3Y7ttLl48SIAjBkzRrJx/vz5APD555/THEyHX/2FCxeSk5PFz0YDAgK4XC6LxeLxeBs2bJB8o5RnowUFBX/88UcvJq8ozc3Nfn5+O3fulMHHQy+AaVRpdLNqXEVFBZ/Pf/DgASEkOjr62rVrxcXFcgqpvp6MH08GDCDXr8uph5cTCoUGBgYAcPv2bXHjlStXAGDEiBGtkk8faA/MxcVFU1Pz559/7uOlejd5RQixt7fX0NCYPn16reQdBJI1XDeqNIjU4zqorxsbG729vUNCQqjT6jdt2kRVmNfR0Zk8efL69U927oQffoCsrJcfod7QAL/99pLXaGpCQgL8/DM4O/fiA8mGmpoataf+yJEj4sYZM2YYGxvn5eUlJCQwFdiGDRvi4uKGDh1qZ2fXx0t151ffpTt37lRUVOjq6v7www99jAFJw3QeR9310hkMoVA4Z86c7du3i1uCg4OnTJlCTfWy2WxNzXoAQv0zcCBpaJDWXXk5Wb9ehuHLUWZmJovF0tbWlpxI+eijjwBgyZIljIREVVQZMGBAQkJCj95YWVm5f//+mJiYwsJCcWMvJq8kRUVFvfnmmz0KA/UIplFlImUGQyQS+fn5dXjiJlZWVhYff/Pbb8nGjcTDg5iZEXNzQgjhcEhAQNtrYmIIdeP45AlZuZK88w6xtSUrV5Jvv217wYoVxMCAvOBPlWGOjo4AcPz4cXFLXl4em83W1NR89uwZzcGkpKRQ56D0Ynf/tWvXxEOcIUOGUL9i0vPJq7KyspycHEJIQ0ODv7//5s2b+/650ItgGlUmHWYwoqOja2pqqAdk1JYeLpfL4/F4PN6OHTukX4qameBwiJkZoQ5wEqdRSufR6PXrJC9PQdPo4cOHAcDZ2VmycdasWb6+vn3c3dBTJSUl1B7ftWvX9uLtqampK1ascHJyorbYnz59mmqXMm9JJCavhg8fHhQURAjJyckZO3asoaGhkZFRYGCgbDfOoQ4wjSqx+/fvA4CTk1Ovr8DhkPDwtgHpi9KoQEDECwEEAgVNowKBgFoblJGRIW6kf36pubnZyckJAKZOndr3I/YqKip6NDX0wQcfAMAnn3zSx35RT+EUkxKjyozq6Oj05SLLl0NiIjx82LH91Vdh714AADc3iI3tSw90GDx4MLXIiXooSelyWkaugoODExISjI2NL1y4oK6u3ser6erqamlpdf/1M2bMAIDIyEiRSNTHrlGPYBpVYjKp1qyuDlu2wI4dL3xBeDhInQ1WFMuXLweAo0ePtrS0MBLAN998ExERoampeeHChS53psmbi4uLubl5YWGh5ANWRANMo0qMSqOWlpZ9vM6LBqSU8eNBKXZ1v/7669bW1qWlpVevXqW/96SkpI0bNwLAkSNH7O3t6Q8AAFgs1jvvvAN4gh7tMI0qMVmdHUINSHft6vqncXHwz/Fxii4wMFBfX//Zs2c091tQUODt7d3c3LxlyxZ/f3+ae5cUGBjI4XAuXrxYUVHBYBj9DtMPZ1Evtba2UuXuKyoqen0RDqfti6YmYmxMutopQxwcyOXLJCuLBAQQLpewWITHIy9YWMWwuro6+uvjNTQ0TJw4EQDc3d0lK58yxcPDAwD27dvHdCD9CKZRZVVYWAgAenp68u4oN5fo6xMTEyISybur3pBe+ujEiRNU0TknJ6fc3Fx5BLB06VIAMDMz68v/z2To//7v/wDA1taW6UD6EbypV1bUHT216VOuzMxg8GDIzwfFnLeQcm5HfX19cHDwtWvXMjMz3d3dd0iZR+utr7766tixY9T50rq6ujK/fi/MnTtXT08vLS0tJSWF6Vj6C0yjyoq2Q5VZLHjnHQAAiT3riuL+/fu3bt0KDw+nFgZZWVmtXr0aAGpra1taWkQiESGkoaEBAOrq6ng8nmx7j42NDQ0NZbFYkZGRY8aMke3Fe01dXX3RokWAE000wjSqrGQ1Td8dgYHA4cDFi6Bo8xZpaWl2dnadT6V3c3OLjY2lNlPa2tpyudzo6OgPP/xQtr3r6ekZGRl9/PHHvr6+sr1yH1Frv06dOlVfX890LP0CplFlRdtoFAD4fHB3h+Zm+P57GnrrASK19FFjY+P+/ftTUlKKi4tnzZr1/vvvA8C4cePMzc3nzJkTEhJy6NChxMREgUDQu97t7OxSUlI+/vjjPn0GORgzZsykSZOqq6uxsBNNmH44i3qJukWV07RJZ+fOEQDy2mv09NZd0ksfxcXFTZkyhfr63r171tbWLS0tnTcXsVgsY2Njd3f3tWvXhoeH//bbb0+ePKHeJX3+6siRI5aWliNGjAgODhYp2ATcwYMHAcDV1ZXpQPoFTKNKqaamhsViaWho0LbCpqmJ6OkRAJKSQk+H3SWl9FFubu4rr7xSVFRECPn88899fHwIIQKBIDk5+eTJk1u3bp0/f/6YMWM6PxMAgMmTJxNCpBzdkZ2dzeVyy8rKRCLR22+/ferUKUY+/otUV1cPGjSIxWJRdZ6QXGEaVUp//PEHANjZ2dHZ6XvvEQASHExnny8nvfTRN998M3LkyFGjRrm6uj569OhFF3ny5ElMTMzevXuDgoLc3NwMDQ19fX2lnzt/6dIlT09PquXIkSNz586V1yfsrSVLlgDARx99xHQgqg/TqFKiCnD4+fnR2WlaGln0+qP410NIfT2d/TKisbFR+tEdeXl5hoaGhYWFQqF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"<path class='bond-13' d='M 311.077,88.0572 306.649,87.3627' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-13' d='M 309.452,94.0809 306.352,93.5948' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-14' d='M 291.55,80.1384 287.964,70.8388' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-14' d='M 287.964,70.8388 284.378,61.5392' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-15' d='M 269.279,54.3149 267.065,53.9676' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-15' d='M 267.065,53.9676 264.851,53.6204' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-21' d='M 285.009,51.2012 293.799,33.8841' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-16' d='M 250.918,46.3961 249.296,36.2527' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-16' d='M 249.296,36.2527 247.674,26.1093' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-16' d='M 256.557,42.3734 255.421,35.273' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-16' d='M 255.421,35.273 254.285,28.1726' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-17' d='M 256.954,15.7712 264.352,11.9872' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-18' d='M 279.644,11.9872 291.238,23.5461' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-18' d='M 277.004,18.1137 285.12,26.205' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<text x='182.266' y='129.647' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan><tspan style='baseline-shift:super;font-size:7.5px;'>-</tspan><tspan>:0</tspan></text>\n",
"<text x='170.676' y='100.71' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan><tspan style='baseline-shift:super;font-size:7.5px;'>+</tspan><tspan>:1</tspan></text>\n",
"<text x='141.848' y='95.3881' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:2</tspan></text>\n",
"<text x='137.043' y='126.028' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:3</tspan></text>\n",
"<text x='146.653' y='64.7485' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:4</tspan></text>\n",
"<text x='111.209' y='90.583' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:5</tspan></text>\n",
"<text x='191.969' y='76.0611' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:6</tspan></text>\n",
"<text x='222.609' y='80.8662' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:7</tspan></text>\n",
"<text x='233.767' y='109.803' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:8</tspan></text>\n",
"<text x='264.407' y='114.609' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:9</tspan></text>\n",
"<text x='272.115' y='143.546' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:10</tspan></text>\n",
"<text x='302.754' y='148.351' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:11</tspan></text>\n",
"<text x='322.236' y='124.219' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:12</tspan></text>\n",
"<text x='311.077' y='95.2815' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:13</tspan></text>\n",
"<text x='280.438' y='90.4764' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:14</tspan></text>\n",
"<text x='269.279' y='61.5392' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N:15</tspan></text>\n",
"<text x='238.64' y='56.7341' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:16</tspan></text>\n",
"<text x='233.741' y='26.1093' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N:17</tspan></text>\n",
"<text x='261.354' y='11.9872' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N:18</tspan></text>\n",
"<text x='283.317' y='33.8841' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N:19</tspan></text>\n",
"</svg>\n"
],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f9107781ad0>"
]
},
"execution_count": 15,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"# redraw original SMILES with atom indexes\n",
"# https://iwatobipen.wordpress.com/2017/02/25/draw-molecule-with-atom-index-in-rdkit/\n",
"\n",
"def mol_with_atom_index( mol ):\n",
" atoms = mol.GetNumAtoms()\n",
" for idx in range( atoms ):\n",
" mol.GetAtomWithIdx( idx ).SetProp( 'molAtomMapNumber', str( mol.GetAtomWithIdx( idx ).GetIdx() ) )\n",
" return mol\n",
"\n",
"mol_with_atom_index(m1773)"
]
},
{
"cell_type": "code",
"execution_count": 45,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"rdkit.Chem.rdchem.BondStereo.STEREONONE"
]
},
"execution_count": 45,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"# what is the double bond stereo? \n",
"m1773.GetBondWithIdx(6).GetStereo()\n",
"\n",
"# none, so why is ChemDraw adding double bond configuration? "
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"## SMILES Index 4534"
]
},
{
"cell_type": "code",
"execution_count": 19,
"metadata": {},
"outputs": [],
"source": [
"# SMILES Index 4534\n",
"# O=S(NC1=NN=C2N1C=C(C3CC3)C(OCC45CC(CC6C5)C[C@H](C6)C4)=C2)(C7CC7)=O\n",
"\n",
"# RDKit InChI\n",
"# InChI=1S/C23H30N4O3S/c28-31(29,18-3-4-18)26-22-25-24-21-8-20(19(12-27(21)22)17-1-2-17)30-13-23-9-14-5-15(10-23)7-16(6-14)11-23/h8,12,14-18H,1-7,9-11,13H2,(H,25,26)\n",
"\n",
"# ChemAxon InChI\n",
"# InChI=1S/C23H30N4O3S/c28-31(29,18-3-4-18)26-22-25-24-21-8-20(19(12-27(21)22)17-1-2-17)30-13-23-9-14-5-15(10-23)7-16(6-14)11-23/h8,12,14-18H,1-7,9-11,13H2,(H,25,26)/t14-,15?,16?,23?\n",
"\n",
"# RDKit omits stereochemistry, but is it even a real chiral center on adamantane? "
]
},
{
"cell_type": "code",
"execution_count": 20,
"metadata": {},
"outputs": [
{
"data": {
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"<path class='bond-27' d='M 59.8381,83.4689 27.0284,98.0323' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-36' d='M 59.8381,83.4689 30.8211,62.3366' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-28' d='M 27.0284,98.0323 30.8211,62.3366' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<text x='93.7387' y='57.5486' style='font-size:11px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='90.7433' y='93.2443' style='font-size:11px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#CCCC00' ><tspan>S</tspan></text>\n",
"<text x='120.858' y='97.0369' style='font-size:11px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>NH</tspan></text>\n",
"<text x='136.122' y='33.8676' style='font-size:11px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='165.187' y='12.801' style='font-size:11px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='183.073' y='68.0605' style='font-size:11px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='288.033' y='45.7897' style='font-size:11px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='86.1535' y='128.94' style='font-size:11px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
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],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f91071dd530>"
]
},
"execution_count": 20,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"m4534 = Chem.MolFromSmiles('O=S(NC1=NN=C2N1C=C(C3CC3)C(OCC45CC(CC6C5)C[C@H](C6)C4)=C2)(C7CC7)=O')\n",
"m4534"
]
},
{
"cell_type": "code",
"execution_count": 21,
"metadata": {},
"outputs": [
{
"data": {
"image/png": 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"<path class='bond-33' d='M 156.685,10.105 137.654,21.8004' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
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"<path class='bond-35' d='M 85.2774,60.0356 83.2552,71.023' style='fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-35' d='M 93.9477,50.2717 91.9256,61.2592' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-35' d='M 91.9256,61.2592 89.9035,72.2466' style='fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-36' d='M 83.7858,105.488 85.8079,94.5005' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-36' d='M 85.8079,94.5005 87.83,83.5131' style='fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-36' d='M 77.1376,104.264 79.1597,93.277' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-36' d='M 79.1597,93.277 81.1818,82.2896' style='fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<text x='156.685' y='12.7377' style='font-size:11px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='127.888' y='30.4342' style='font-size:11px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='109.019' y='89.019' style='font-size:11px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>NH</tspan></text>\n",
"<text x='169.519' y='65.8995' style='font-size:11px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='86.399' y='49.66' style='font-size:11px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='74.1636' y='116.143' style='font-size:11px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='269.655' y='52.5379' style='font-size:11px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='81.032' y='82.9014' style='font-size:11px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#CCCC00' ><tspan>S</tspan></text>\n",
"</svg>\n"
],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f9107224c38>"
]
},
"execution_count": 21,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"RDKit_In4534 = Chem.MolFromInchi('InChI=1S/C23H30N4O3S/c28-31(29,18-3-4-18)26-22-25-24-21-8-20(19(12-27(21)22)17-1-2-17)30-13-23-9-14-5-15(10-23)7-16(6-14)11-23/h8,12,14-18H,1-7,9-11,13H2,(H,25,26)')\n",
"RDKit_In4534"
]
},
{
"cell_type": "code",
"execution_count": 22,
"metadata": {},
"outputs": [
{
"data": {
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"<path class='bond-29' d='M 182.012,41.8281 176.727,54.633' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-30' d='M 140.703,57.6567 137.417,44.0455' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
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"<path class='bond-31' d='M 132.143,67.7046 123.583,77.7525' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-32' d='M 140.703,57.6567 155.111,58.7724' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
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"<path class='bond-33' d='M 156.685,10.105 137.654,21.8004' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
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"<path class='bond-34' d='M 99.5361,79.8434 90.0533,78.0982' style='fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-35' d='M 87.2995,49.0482 85.2774,60.0356' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-35' d='M 85.2774,60.0356 83.2552,71.023' style='fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-35' d='M 93.9477,50.2717 91.9256,61.2592' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-35' d='M 91.9256,61.2592 89.9035,72.2466' style='fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-36' d='M 83.7858,105.488 85.8079,94.5005' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-36' d='M 85.8079,94.5005 87.83,83.5131' style='fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-36' d='M 77.1376,104.264 79.1597,93.277' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-36' d='M 79.1597,93.277 81.1818,82.2896' style='fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<text x='156.685' y='12.7377' style='font-size:11px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='127.888' y='30.4342' style='font-size:11px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='109.019' y='89.019' style='font-size:11px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>NH</tspan></text>\n",
"<text x='169.519' y='65.8995' style='font-size:11px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='86.399' y='49.66' style='font-size:11px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='74.1636' y='116.143' style='font-size:11px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='269.655' y='52.5379' style='font-size:11px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='81.032' y='82.9014' style='font-size:11px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#CCCC00' ><tspan>S</tspan></text>\n",
"</svg>\n"
],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f91072249d0>"
]
},
"execution_count": 22,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"ChemAxon_In4534 = Chem.MolFromInchi('InChI=1S/C23H30N4O3S/c28-31(29,18-3-4-18)26-22-25-24-21-8-20(19(12-27(21)22)17-1-2-17)30-13-23-9-14-5-15(10-23)7-16(6-14)11-23/h8,12,14-18H,1-7,9-11,13H2,(H,25,26)/t14-,15?,16?,23?')\n",
"ChemAxon_In4534"
]
},
{
"cell_type": "code",
"execution_count": 23,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"[]"
]
},
"execution_count": 23,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"# hmm, are there really any chiral centers? \n",
"# check original SMILES\n",
"Chem.FindMolChiralCenters(m4534)"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"## SMILES Index 9339"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"# SMILES Index 9339\n",
"# C=C(C)[C@]1(C2)[C@@H]3[C@]4([H])[C@H]5[C@](COC(C)=O)(O5)[C@@H](OC(C)=O)[C@@]6(O)[C@]([C@@]([H])([C@@H3])[C@@H2][C@@H]6OC(C7=CC=CC=C7)=O)([H])[C@]4(O[C@]([C@@H](CCCC)OC(C)=O)(O1)O3)[C@@H]2COC(C8=CC=CC=C8)=O\n",
"\n",
"# RDKit InChI\n",
"# InChI=1S/C46H54O15/c1-8-9-20-33(55-28(6)48)46-59-37-35-38-43(58-38,24-54-27(5)47)41(56-29(7)49)44(52)34(57-40(51)31-18-14-11-15-19-31)21-26(4)36(44)45(35,61-46)32(22-42(37,60-46)25(2)3)23-53-39(50)30-16-12-10-13-17-30/h10-19,26,32-38,41,52H,2,8-9,20-24H2,1,3-7H3/t26-,32-,33+,34-,35+,36+,37-,38-,41+,42+,43-,44-,45-,46-/m0/s1\n",
"\n",
"# ChemAxon InChI\n",
"# InChI=1S/C46H54O15/c1-8-9-20-33(55-28(6)48)46-59-37-35-38-43(58-38,24-54-27(5)47)41(56-29(7)49)44(52)34(57-40(51)31-18-14-11-15-19-31)21-26(4)36(44)45(35,61-46)32(22-42(37,60-46)25(2)3)23-53-39(50)30-16-12-10-13-17-30/h10-19,26,32-38,41,52H,2,8-9,20-24H2,1,3-7H3/t26-,32-,33+,34-,35+,36-,37-,38-,41+,42+,43-,44-,45-,46-/m0/s1\n",
"\n",
"# tetrahedral stereochemistry layer differs\n"
]
},
{
"cell_type": "code",
"execution_count": 25,
"metadata": {},
"outputs": [
{
"data": {
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"<text x='258.231' y='131.91' style='font-size:3px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
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"<text x='253.858' y='92.1099' style='font-size:3px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>OH</tspan></text>\n",
"<text x='266.457' y='84.6284' style='font-size:3px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='274.529' y='65.783' style='font-size:3px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='195.926' y='86.1821' style='font-size:3px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='179.071' y='113.679' style='font-size:3px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='158.578' y='114.277' style='font-size:3px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='193.903' y='87.4047' style='font-size:3px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='199.748' y='100.129' style='font-size:3px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='218.043' y='49.7759' style='font-size:3px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='235.491' y='39.0118' style='font-size:3px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='209.935' y='102.698' style='font-size:3px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>H</tspan></text>\n",
"<text x='212.992' y='100.731' style='font-size:3px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>H</tspan></text>\n",
"<text x='214.069' y='108.063' style='font-size:3px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>H</tspan></text>\n",
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],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f91071dda80>"
]
},
"execution_count": 25,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"# SMILES Index 9339\n",
"m9339 = Chem.MolFromSmiles('C=C(C)[C@]1(C2)[C@@H]3[C@]4([H])[C@H]5[C@](COC(C)=O)(O5)[C@@H](OC(C)=O)[C@@]6(O)[C@]([C@@]([H])([C@@H3])[C@@H2][C@@H]6OC(C7=CC=CC=C7)=O)([H])[C@]4(O[C@]([C@@H](CCCC)OC(C)=O)(O1)O3)[C@@H]2COC(C8=CC=CC=C8)=O')\n",
"m9339"
]
},
{
"cell_type": "code",
"execution_count": 21,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"[(3, 'R'),\n",
" (5, 'S'),\n",
" (6, 'S'),\n",
" (7, 'S'),\n",
" (8, 'S'),\n",
" (15, 'S'),\n",
" (20, 'R'),\n",
" (22, 'R'),\n",
" (23, 'S'),\n",
" (26, 'S'),\n",
" (36, 'S'),\n",
" (38, 'R'),\n",
" (39, 'R'),\n",
" (50, 'S')]"
]
},
"execution_count": 21,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"# just checking the stereocenters here\n",
"Chem.FindMolChiralCenters(m9339)"
]
},
{
"cell_type": "code",
"execution_count": 26,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"[(25, 'S'),\n",
" (31, 'S'),\n",
" (32, 'R'),\n",
" (33, 'S'),\n",
" (34, 'S'),\n",
" (35, 'R'),\n",
" (36, 'S'),\n",
" (37, 'S'),\n",
" (40, 'S'),\n",
" (41, 'R'),\n",
" (42, 'S'),\n",
" (43, 'R'),\n",
" (44, 'S'),\n",
" (45, 'R')]"
]
},
"execution_count": 26,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"RDKit_In9339 = Chem.MolFromInchi('InChI=1S/C46H54O15/c1-8-9-20-33(55-28(6)48)46-59-37-35-38-43(58-38,24-54-27(5)47)41(56-29(7)49)44(52)34(57-40(51)31-18-14-11-15-19-31)21-26(4)36(44)45(35,61-46)32(22-42(37,60-46)25(2)3)23-53-39(50)30-16-12-10-13-17-30/h10-19,26,32-38,41,52H,2,8-9,20-24H2,1,3-7H3/t26-,32-,33+,34-,35+,36+,37-,38-,41+,42+,43-,44-,45-,46-/m0/s1')\n",
"Chem.FindMolChiralCenters(RDKit_In9339)"
]
},
{
"cell_type": "code",
"execution_count": 27,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"[(25, 'S'),\n",
" (31, 'S'),\n",
" (32, 'R'),\n",
" (33, 'S'),\n",
" (34, 'S'),\n",
" (35, 'S'),\n",
" (36, 'S'),\n",
" (37, 'S'),\n",
" (40, 'S'),\n",
" (41, 'R'),\n",
" (42, 'S'),\n",
" (43, 'R'),\n",
" (44, 'S'),\n",
" (45, 'R')]"
]
},
"execution_count": 27,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"# There is one Chrial Center that is different when calculated with ChemAxon. \n",
"ChemAxon_I9339 = Chem.MolFromInchi('InChI=1S/C46H54O15/c1-8-9-20-33(55-28(6)48)46-59-37-35-38-43(58-38,24-54-27(5)47)41(56-29(7)49)44(52)34(57-40(51)31-18-14-11-15-19-31)21-26(4)36(44)45(35,61-46)32(22-42(37,60-46)25(2)3)23-53-39(50)30-16-12-10-13-17-30/h10-19,26,32-38,41,52H,2,8-9,20-24H2,1,3-7H3/t26-,32-,33+,34-,35+,36-,37-,38-,41+,42+,43-,44-,45-,46-/m0/s1')\n",
"Chem.FindMolChiralCenters(ChemAxon_I9339)"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"## SMILES Index 10362"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"# SMILES Index 10362\n",
"# c1cccc(c12)CCN(C2)C(=O)c3nnn(c34)c5c([n-]c4=O)cc(F)cc5\n",
"\n",
"# RDKit InChI\n",
"# InChI=1S/C19H14FN5O2/c20-13-5-6-15-14(9-13)21-18(26)17-16(22-23-25(15)17)19(27)24-8-7-11-3-1-2-4-12(11)10-24/h1-6,9H,7-8,10H2,(H,21,26)/p-1\n",
"\n",
"# Open Babel InChI\n",
"# InChI=1S/C19H24FN5O2/c20-13-5-6-15-14(9-13)21-18(26)17-16(22-23-25(15)17)19(27)24-8-7-11-3-1-2-4-12(11)10-24/h1-4,13-17,22-23H,5-10H2,(H,21,26)/p-1\n",
"\n",
"# Different H counts"
]
},
{
"cell_type": "code",
"execution_count": 28,
"metadata": {},
"outputs": [
{
"data": {
"image/png": 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3Ln7/HadPc3DpzMxMOhX98ssve/bsyYECg3n99dddXV0TExNPapoUWj+G2ui5c+cCAgLWr19PMy7j4uLoLiAttm3b1rt37/Pnz/v6+h4/fnzZsmWW0C/QZmzUql8ChccDAKtoU+vqivffx6JF/46kpSE4GLNmYflyfP89DhzApUu4e9fI11Wr1VKp9MGDByNHjpw9e7aRz24uHB0d3377bQC0WZNtIGzyMwkh69evDwsLq6io6Nq1686dO2nYW4uSkpK33357+/btAEJCQjZv3ky3hFoCNuBBNvASrJEFC/D11zh4EAEBAJCWhgMHdDzM3h5eXhCL4e0Nb29IJPDygo8PPD0hkVQ2a2bXqIuuWLHi2LFjYrFYoVDw6NeOdTJ37tzVq1f/9NNPycnJNN/R2mm6jRYVFSkUioqKigb6sycmJr722mu3b992dHT8/PPP582bZ4BUgwgLC7tx48a2bds0tZFgEx5kAy/BGmnRAkuXYvFi/PILADz9NPbtQ2YmcnORkYGcHGRmIjsbBQVITUVqqo4z+Pp2z81N9/b29vLy0vz08/Ojf2nbtq2mIiIlISHh008/5fP527Zto/vTrRd3d/fXXntt69at69evp9mv1k7TbfTrr78+f/78uHHjtm3bVvconat++OGHlZWVzzzzTHR0tKaKOyfs27fvxo0bmZmZXbt21QzagAfZwEug2NunDRyY4+MjBHpzrUUv3noLX32F6GgAaNMGOgOVSiWyspCTg4yMfx02KwtZWSguflBeXp6SkpKSklL3iQKBwMPDQywWe3l5+fj4uLi4bNmyRaVSLV26dPDgwSZ+ZeZgwYIFP/zww5YtWz755BNr/1aAITZKP8A61wrLyspGjx59+PBhHo83f/78iIgImmbPIWKxuK6N2sAyN30XcnPzuRZiKJWVF44fH+3iMgr4iWsteiESYeVK/FPNRjeOjvD3h7+/zoP5SqUyJycnJSUlOzs7Jyen9s+0tLTs7Ozs7GzNoyUSSYcOHT755BPjvgqu6Nat27Bhww4dOvT999+HhYVxLcdQDLVRnR7UrFkzV1dXNze3rVu3araEcotOtTYwlWvZsqW/f1VqqrCgAP90wGOYhPPnayKhGl57DatX4/79Jp7Q0dHRz8/Pz8+v7qGqqqq8vLyMjIycnJzMzMwzZ85s377d1dW1qqpK62bfepk/f/6hQ4c2bNgwf/58zqdZBmISGwXwzTffKJVK2inEEtCp1tPTUyAQ3L17t7Ky0nrfSKFQWF2NrCxmoybk8mX064cBA/DHH9D8pvB4OH/eJJcTiUQSiUTTChfA7du3T58+HRUVpak5ae0MHz68R48ely5dio2NnTJlCtdyDKLpWUcN26iLi4vleCjqUUsjUGq1Ojc3lyNdRkAsBgBrnlIDAF16JhaZ8VRejtBQlJfDzw9cfdvS5dkvv/xSrVZzo8AE0FR8G8h8arqNOjs7Ozk5lZaWFhUVGVGQiajP9G3gvt42bNSSee89XLqErl2xdi1nGkJCQtq2bXvjxo2DBw9yJsLYhIaGenp6njt37tixY1xrMQiDcuCtaDNlfatJzEYZDbN3LyIjYW+PHTugK6nPTAiFwnfffRc2MXfTYG9vT1Pxv/rqK661GIRBNmpFHlTfpkmbWKwHmI2ahsxMzJwJAGvX6k5pMiezZs1ydnb+3//+d+HCBY6lGI+3337b0dFx//79165d41pL03lSbNTDw0MoFObn51dUVNQet6KXUB90HcKaXwFgkbFRtRpTp+L+fbz8MubM4VoN0LJly2nTpgGgPbisi/reWTc3N6lUSgiZOHHiqlWroqKijhw5cu3atYcPH5pZoSEYlDxhRR5EV5OysrJyc3PbtWunGbeil1AfdDZqDZEVK2PlShw9CrEYCgXMv/eysLBw+/bts2fPrl0pbd68eRs3btyxY8enn35aex3f8pkyZUrbtm1XrlwpEom0DrVq1crZ2fny5cuLatcpABwcHLR2eWn2evn4+NQ9D4c8KTYKQCKRZGVlZWVl1bVRqwjv1ofN39QrFIrLly+PHTu2b9++Zqtoc/IkPv0UfD4UCri6mueajzB48ODz5897enqOGzdOM+jr6ztmzJjY2NhNmzZ99tlnHMhqEps2bYqOjnZxcZk7d66W+1++fHndunUVFRVvvvmmi4sLzZOlP5VKZX27vHg83mCp1HPRIneRyM3OzlUk8rCzcxUKPezsXEUi5wZTa9+4fj2ptFTzz3kSidTDw8AXaJCNWldg0VYz8D08IBTi3j1UVMDenms1JiAyMvLUqVNr1651dXUdMWJESEjI8OHDTToZKSxEaCiqq/HRRxgyxHTXaYg333xz7ty5X375ZW0bBbBw4UJqox999JGmhbglc+XKlQ8++ADApk2btDy0tLR0woQJ5eXlMpms7uZ6usuLbuvS2uuVnp7Od3e/XlZ2XdcV7fh8N5HITSRyt7NzFYk8RaI2IpG7nZ3Y3t5dJAIwVyye7O5OHyw0xo2GEWaj1jKV06lW801ACLHSqjl8Pjw9kZmJnBz4+nKtpqk0EBtds2ZNXFxcXFxcWlpaVFRUVFSUq6vr6NGjx40bN3jwYFPsm3j7baSmok8fLFtm9HPry7Rp08LDw//888+//vpL09cWQJ8+fZ5//vlTp04pFIo5lhCybZDy8vIpU6aUlZXNnDlz0qRJWkfffffd69evd+vWLSIiou5zG9jlVV1dfb+0NF8ovF9VlVdZea+qKq+q6l5VVX5l5d2qqocqVVZFRdajqyAARrZps9zXF4CAx7Mz7m2NIaXz6STO3d3d0Br8ZoG+Ve+//77WOK35dP/+fU5UGYW+fQlgWe1/Gwvt0hMcHNzAY5KSksLDw2kXCoqLi0tISIhCoSgpKTGWks2bCUBatCDm6rJYL4sXLwYwYcIErfHY2FgAHTt2VKlUnAjTH5rP1LFjx7pvEH0VDg4O9bVebzJKlSpVqfy7uPjA/fuK3Nw16elhycnTr19X5OYSQl6/dm1bbq5xr2iQjVZXVwuFQh6PV15ebixBpiMqKgrApEmTtMZpsRKjv5fmZNw4AhCrbm+jj41qSEpKioiICAoK0vipo6NjcHCwQqEwsLPWzZukRQsCkB9/NOQ0xiErK8vOzk4gECQnJ9cer66upmU6f/rpJ6606cPPP//M4/Hs7e3Pnz+vdSg9Pb1Vq1YANm/ebGZVr1+7FnTu3OALF+ifh/W0jGsUhra0ozfFVtFc88iRIwBeeOEFrfFhw4YB+PXXXzlRZRRkMgIQq25bGxcXByAwMLCyMZ3g79y5I5fLg4KCNAEZBweH4ODgyMjIvLy8xmooLy8fNOg/ffoceOONxj7VVEydOhXA/PnztcZpvvrAgQO5EKUXmZmZtALeunXrtA5VVVXR3pdjuegE+/q1a99kZeVVVNA/amOc01AbDQwMBHDy5EljiDEtN27cAODn56c1/sYbbwD47rvvOFFlFFatIgBZsIBrHU3l2rVrXbp0oUUYmnafnp6eLpfLhw4dqimAJBAIgoKC5HJ5dna2niehW7w7d+5cUmIp7X8vXbrE4/GcnJwKCwtrjxcXF9MuEqdPn+ZKWwOoVCpaF3XEiBFqtbZTffzxxwAkEgknkTSLu6knhIwdOxbArl27jKLGpJSWltLZitb7St/UZcuWcSXMcH78kdjbk3fe4VpHk/j+++/pirO3t3ftuGeLFi0mTJiwa9euRvlpfn6+QqEIDg7WLOXz+XzqpxkN9kH+5ZdfeDyeSCSytG7V1I/WrFmjNb5w4UIAkydP5kRVw6xYsQKAh4dHbh3DOn78uEAg4PP5R48e5UKaRdqoZp+vUdSYGvoFnp+fX3vwm2++ATBz5kyuVBlOY+6DLYiioqLJkydTs6OdZQkhKSkp9d2n3717V/+T37t3b8uWLSNHjrT/JwuMx+PVd8+Rm5vr4eEBYK3lRUZ+/vlnOnfTCndkZmaKRCKhUJiWlsaVNp2cPn1aJBLx+fzDhw9rHXrw4EHbtm25nbVYoo3Wt/xtmTz99NMALly4UHtw3759AF5++WWuVD2ZnDlzhq6TODk5bdu2re4D0tLS6rtPz8nJ0f9CpaWl8fHxUqnUycnp6tWrdR+gUqmGDh0K4KWXXqp7B8o5arWaTtKjo6O1Dr322msAPvzwQ06E6aSwsLB9+/YAFi1aVPfoqFGjAPTv37/aGAs7loOhNlrf8rdl8p///AfAgQMHag8mJiYC6NmzJ1eqDCQwkAgE5Nq1mn/m5BCANHj/yjFqtVoul9Ob7t69e998XGJRA/fpmZmZ+l+3rKxM5/jnn39O8/Ya5c7mJDIykv5faY3TX92WLVsamJ9gRKiz9+7du6KiQuvQxo0baezbKlakG4WhNlrf8rdlMn369Lo5FrRms6urK1eqDCQwkLRpQzRrnhZuo7m5ucOHD6e32DKZrO6HrQHu379P/dS+1m6trl27hoeH37hxo2l6zp49a2dnx+Px9u/f37QzmIHy8nIac/jjjz+0Dg0YMACAXC7nRJgW33//PQ1q1307kpKSaN+2nVadl1cPhtrozZs3dS5/WyZLly4FEB4eXntQpVLRD5JSqeRIl0EEBpLwcNKyJaFLI5Zso4cOHfL09ATg5uamdU/QKDT36S1atNDy0ytXruh/npKSEtqw9oMPPmiyGPNAm9mNGTNGa3zv3r0AfH19Ob9NvnXrlpOTE4Af6+TcKpXKHj16AHjrrbc40WZqDLVRuvxtb29vgUGlunz77bcA3nzzTa1xGvbWSnK2FgIDyYYNZPlyMmgQIZZqo+Xl5WFhYbSwyJAhQ/RPQmqYsrIy6qd0KxrFz89PJpMlJCQ89ncyNDQUwDPPPNOoSTEn5OXlOTg48Pn8W7du1R5XqVRdunQBsHv3bq60EULKy8t79eoF4PXXX697dPbs2fR7rrS01OzSzIGhNkrqWf62TOhWmeHDh2uNP//88zrvmKwCaqMlJcTdnfz6a42NpqeTH34gDx9yLY4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"<text x='267.62' y='49.2214' style='font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='296.613' y='117.549' style='font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan><tspan style='baseline-shift:super;font-size:9px;'>-</tspan><tspan></tspan></text>\n",
"<text x='238.795' y='143.11' style='font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='415.948' y='64.5734' style='font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC' ><tspan>F</tspan></text>\n",
"</svg>\n"
],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f91071ddda0>"
]
},
"execution_count": 28,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"m10362 = Chem.MolFromSmiles('c1cccc(c12)CCN(C2)C(=O)c3nnn(c34)c5c([n-]c4=O)cc(F)cc5')\n",
"m10362"
]
},
{
"cell_type": "code",
"execution_count": 29,
"metadata": {},
"outputs": [
{
"data": {
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"<path class='bond-29' d='M 227.239,121.334 244.415,126.934' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-30' d='M 255.652,130.751 268.477,113.137' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<text x='415.948' y='97.7851' style='font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC' ><tspan>F</tspan></text>\n",
"<text x='297.848' y='45.4276' style='font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='210.548' y='131.617' style='font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='245.797' y='143.11' style='font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='146.727' y='87.7643' style='font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='267.62' y='113.137' style='font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='237.56' y='19.8667' style='font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan><tspan style='baseline-shift:super;font-size:9px;'>-</tspan><tspan></tspan></text>\n",
"<text x='184.11' y='35.8503' style='font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"</svg>\n"
],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f9107224c90>"
]
},
"execution_count": 29,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"RDKit_In10362 = Chem.MolFromInchi('InChI=1S/C19H14FN5O2/c20-13-5-6-15-14(9-13)21-18(26)17-16(22-23-25(15)17)19(27)24-8-7-11-3-1-2-4-12(11)10-24/h1-6,9H,7-8,10H2,(H,21,26)/p-1')\n",
"RDKit_In10362"
]
},
{
"cell_type": "code",
"execution_count": 30,
"metadata": {},
"outputs": [
{
"data": {
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"<path class='bond-26' d='M 257.911,31.4765 249.494,19.8667' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-27' d='M 185.969,66.5394 171.704,72.8732' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-27' d='M 171.704,72.8732 157.439,79.2069' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-28' d='M 189.655,66.9307 191.284,51.5862' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-28' d='M 191.284,51.5862 192.913,36.2416' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-28' d='M 182.282,66.1482 183.91,50.8036' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-28' d='M 183.91,50.8036 185.539,35.459' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-29' d='M 226.615,128.93 240.441,133.438' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-30' d='M 255.652,130.751 268.477,113.137' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<text x='415.948' y='97.7851' style='font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC' ><tspan>F</tspan></text>\n",
"<text x='297.848' y='45.4276' style='font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='205.192' y='131.617' style='font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>NH</tspan></text>\n",
"<text x='240.441' y='143.11' style='font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>NH</tspan></text>\n",
"<text x='146.727' y='87.7643' style='font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='267.62' y='113.137' style='font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='237.56' y='19.8667' style='font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan><tspan style='baseline-shift:super;font-size:9px;'>-</tspan><tspan></tspan></text>\n",
"<text x='184.11' y='35.8503' style='font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"</svg>\n"
],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f9107224df0>"
]
},
"execution_count": 30,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"OB_In10362 = Chem.MolFromInchi('InChI=1S/C19H24FN5O2/c20-13-5-6-15-14(9-13)21-18(26)17-16(22-23-25(15)17)19(27)24-8-7-11-3-1-2-4-12(11)10-24/h1-4,13-17,22-23H,5-10H2,(H,21,26)/p-1')\n",
"OB_In10362"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"## SMILES Index 10867"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"# SMILES Index 10867\n",
"# CCN(CC)c(cc1)cc(c12)oc(\\c(c2)C(=O)N)=[NH+]/c3cc(C(F)(F)F)ccc3N4CCCCC4\n",
"\n",
"# RDKit InChI\n",
"# InChI=1S/C26H29F3N4O2/c1-3-32(4-2)19-10-8-17-14-20(24(30)34)25(35-23(17)16-19)31-21-15-18(26(27,28)29)9-11-22(21)33-12-6-5-7-13-33/h8-11,14-16H,3-7,12-13H2,1-2H3,(H2,30,34)/p+1/b31-25-\n",
"\n",
"# ChemDraw InChI\n",
"# InChI=1S/C26H31F3N4O2/c1-3-32(4-2)19-10-8-17-14-20(24(30)34)25(35-23(17)16-19)31-21-15-18(26(27,28)29)9-11-22(21)33-12-6-5-7-13-33/h8-11,15-16,20H,3-7,12-14H2,1-2H3,(H2,30,34)/p+1/b31-25-\n",
"\n",
"# different H counts"
]
},
{
"cell_type": "code",
"execution_count": 31,
"metadata": {},
"outputs": [
{
"data": {
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"<path class='bond-31' d='M 327.413,78.6578 325.595,59.1234' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-32' d='M 325.595,59.1234 307.768,50.9307' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
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"<text x='153.588' y='78.1382' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='221.037' y='71.8402' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='269.062' y='37.8151' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='245.712' y='10.415' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>NH</tspan><tspan style='baseline-shift:sub;font-size:4.5px;'>2</tspan><tspan></tspan></text>\n",
"<text x='251.111' y='69.0182' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>NH</tspan><tspan style='baseline-shift:super;font-size:4.5px;'>+</tspan><tspan></tspan></text>\n",
"<text x='211.139' y='141.785' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC' ><tspan>F</tspan></text>\n",
"<text x='215.805' y='114.435' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC' ><tspan>F</tspan></text>\n",
"<text x='238.489' y='146.452' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC' ><tspan>F</tspan></text>\n",
"<text x='290.744' y='85.0766' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"</svg>\n"
],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f91071e2120>"
]
},
"execution_count": 31,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"m10867 = Chem.MolFromSmiles('CCN(CC)c(cc1)cc(c12)oc(\\c(c2)C(=O)N)=[NH+]/c3cc(C(F)(F)F)ccc3N4CCCCC4')\n",
"m10867"
]
},
{
"cell_type": "code",
"execution_count": 32,
"metadata": {},
"outputs": [
{
"data": {
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"<path class='bond-34' d='M 240.099,92.7713 233.622,88.1823' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
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"<path class='bond-35' d='M 222.74,18.0052 215.935,13.184' style='fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-36' d='M 229.545,22.8264 234.058,16.4572' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-36' d='M 234.058,16.4572 238.57,10.088' style='fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-37' d='M 229.545,22.8264 225.033,29.1957' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-37' d='M 225.033,29.1957 220.52,35.5649' style='fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<text x='211.139' y='14.7545' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC' ><tspan>F</tspan></text>\n",
"<text x='238.489' y='10.088' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC' ><tspan>F</tspan></text>\n",
"<text x='215.805' y='42.1045' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC' ><tspan>F</tspan></text>\n",
"<text x='244.566' y='147.138' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>NH</tspan><tspan style='baseline-shift:sub;font-size:4.5px;'>3</tspan><tspan></tspan><tspan style='baseline-shift:super;font-size:4.5px;'>+</tspan><tspan></tspan></text>\n",
"<text x='255.091' y='87.8484' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='153.588' y='78.4014' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='290.744' y='71.463' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='269.062' y='118.725' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='221.037' y='84.6994' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"</svg>\n"
],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f9107224e48>"
]
},
"execution_count": 32,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"RDKit_In10867 = Chem.MolFromInchi('InChI=1S/C26H29F3N4O2/c1-3-32(4-2)19-10-8-17-14-20(24(30)34)25(35-23(17)16-19)31-21-15-18(26(27,28)29)9-11-22(21)33-12-6-5-7-13-33/h8-11,14-16H,3-7,12-13H2,1-2H3,(H2,30,34)/p+1/b31-25-')\n",
"RDKit_In10867"
]
},
{
"cell_type": "code",
"execution_count": 33,
"metadata": {},
"outputs": [
{
"data": {
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"<path class='bond-26' d='M 238.281,112.306 240.099,92.7713' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
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"<path class='bond-28' d='M 259.744,65.0442 258.987,73.1765' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-28' d='M 258.987,73.1765 258.23,81.3088' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-29' d='M 277.57,56.8515 284.157,61.5184' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-29' d='M 284.157,61.5184 290.744,66.1853' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-30' d='M 206.265,89.6223 213.651,86.2277' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-30' d='M 213.651,86.2277 221.037,82.8332' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-31' d='M 252.336,123.466 251.611,131.255' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-31' d='M 251.611,131.255 250.886,139.044' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-31' d='M 256.243,123.829 255.518,131.618' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-31' d='M 255.518,131.618 254.793,139.407' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-32' d='M 254.289,123.647 260.259,120.904' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-32' d='M 260.259,120.904 266.228,118.161' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-33' d='M 240.099,92.7713 247.595,89.3262' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-33' d='M 247.595,89.3262 255.091,85.8811' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-33' d='M 243.987,95.3031 249.234,92.8915' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-33' d='M 249.234,92.8915 254.481,90.4799' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-34' d='M 240.099,92.7713 233.622,88.1823' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-34' d='M 233.622,88.1823 227.145,83.5933' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-35' d='M 229.545,22.8264 222.74,18.0052' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-35' d='M 222.74,18.0052 215.935,13.184' style='fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-36' d='M 229.545,22.8264 234.058,16.4572' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-36' d='M 234.058,16.4572 238.57,10.088' style='fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-37' d='M 229.545,22.8264 225.033,29.1957' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-37' d='M 225.033,29.1957 220.52,35.5649' style='fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<text x='211.139' y='14.7545' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC' ><tspan>F</tspan></text>\n",
"<text x='238.489' y='10.088' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC' ><tspan>F</tspan></text>\n",
"<text x='215.805' y='42.1045' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC' ><tspan>F</tspan></text>\n",
"<text x='244.566' y='147.138' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>NH</tspan><tspan style='baseline-shift:sub;font-size:4.5px;'>2</tspan><tspan></tspan><tspan style='baseline-shift:super;font-size:4.5px;'>+</tspan><tspan></tspan></text>\n",
"<text x='255.091' y='87.8484' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='153.588' y='78.4014' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='290.744' y='71.463' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='266.228' y='118.725' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>OH</tspan></text>\n",
"<text x='221.037' y='84.6994' style='font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"</svg>\n"
],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f9107224ef8>"
]
},
"execution_count": 33,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"ChemDraw_In10867 = Chem.MolFromInchi('InChI=1S/C26H31F3N4O2/c1-3-32(4-2)19-10-8-17-14-20(24(30)34)25(35-23(17)16-19)31-21-15-18(26(27,28)29)9-11-22(21)33-12-6-5-7-13-33/h8-11,15-16,20H,3-7,12-14H2,1-2H3,(H2,30,34)/p+1/b31-25-')\n",
"ChemDraw_In10867"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"## SMILES Index 10877"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"# SMILES Index 10877\n",
"# CC(C)CCNC(=O)[C@H](C)Oc(cc1)cc(c12)c3c4c([nH+]cc3)c5c(c(n24)=O)c(OC)c(cc5)OC\n",
"\n",
"# RDKit InChI\n",
"# InChI=1S/C28H29N3O5/c1-15(2)10-12-30-27(32)16(3)36-17-6-8-21-20(14-17)18-11-13-29-24-19-7-9-22(34-4)26(35-5)23(19)28(33)31(21)25(18)24/h6-9,11,13-16H,10,12H2,1-5H3,(H,30,32)/p+1/t16-/m0/s1\n",
"\n",
"# ChemDraw InChI\n",
"# InChI=1S/C28H29N3O5/c1-15(2)10-12-30-27(32)16(3)36-17-6-8-21-20(14-17)18-11-13-29-24-19-7-9-22(34-4)26(35-5)23(19)28(33)31(21)25(18)24/h6-9,11,13-16,29H,10,12H2,1-5H3/p+1/t16-/m0/s1\n",
"\n",
"# different mobile H layer"
]
},
{
"cell_type": "code",
"execution_count": 34,
"metadata": {},
"outputs": [
{
"data": {
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"<path class='bond-34' d='M 344.302,26.7121 353.749,26.8165' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
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"<text x='249.172' y='87.5739' style='font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='249.35' y='48.8137' style='font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
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],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f91071e24e0>"
]
},
"execution_count": 34,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"m10877 = Chem.MolFromSmiles('CC(C)CCNC(=O)[C@H](C)Oc(cc1)cc(c12)c3c4c([nH+]cc3)c5c(c(n24)=O)c(OC)c(cc5)OC')\n",
"m10877"
]
},
{
"cell_type": "code",
"execution_count": 35,
"metadata": {},
"outputs": [
{
"data": {
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"<path class='bond-39' d='M 188.679,94.3969 193.117,102.284' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-39' d='M 188.142,84.315 192.58,92.2019' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-39' d='M 192.58,92.2019 197.018,100.089' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<text x='145.762' y='28.8801' style='font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>NH</tspan><tspan style='baseline-shift:super;font-size:5.25px;'>+</tspan><tspan></tspan></text>\n",
"<text x='312.498' y='75.4658' style='font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='194.362' y='69.886' style='font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='270.254' y='75.0375' style='font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>HO</tspan></text>\n",
"<text x='193.683' y='108.646' style='font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='115.145' y='127.161' style='font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='159.902' y='127.655' style='font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='273.982' y='30.2811' style='font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"</svg>\n"
],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f9107224f50>"
]
},
"execution_count": 35,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"RDKit_In10877 = Chem.MolFromInchi('InChI=1S/C28H29N3O5/c1-15(2)10-12-30-27(32)16(3)36-17-6-8-21-20(14-17)18-11-13-29-24-19-7-9-22(34-4)26(35-5)23(19)28(33)31(21)25(18)24/h6-9,11,13-16H,10,12H2,1-5H3,(H,30,32)/p+1/t16-/m0/s1')\n",
"RDKit_In10877"
]
},
{
"cell_type": "code",
"execution_count": 36,
"metadata": {},
"outputs": [
{
"data": {
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"<path class='bond-36' d='M 306.384,66.2006 311.753,69.3799' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-37' d='M 291.934,62.8875 286.567,65.9076' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-37' d='M 286.567,65.9076 281.2,68.9277' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-38' d='M 186.192,85.4125 190.678,77.8357' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-38' d='M 190.678,77.8357 195.165,70.259' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-39' d='M 184.241,86.51 188.679,94.3969' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-39' d='M 188.679,94.3969 193.117,102.284' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-39' d='M 188.142,84.315 192.58,92.2019' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-39' d='M 192.58,92.2019 197.018,100.089' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<text x='291.934' y='64.4355' style='font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C</tspan><tspan style='baseline-shift:super;font-size:5.25px;'>+</tspan><tspan></tspan></text>\n",
"<text x='147.07' y='28.5071' style='font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>NH</tspan></text>\n",
"<text x='311.753' y='75.8388' style='font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan><tspan style='baseline-shift:super;font-size:5.25px;'>-</tspan><tspan></tspan></text>\n",
"<text x='193.055' y='70.259' style='font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan><tspan style='baseline-shift:super;font-size:5.25px;'>+</tspan><tspan></tspan></text>\n",
"<text x='272.742' y='75.4105' style='font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan><tspan style='baseline-shift:super;font-size:5.25px;'>-</tspan><tspan></tspan></text>\n",
"<text x='193.683' y='108.646' style='font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='115.145' y='127.161' style='font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='159.902' y='127.655' style='font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='273.982' y='30.2811' style='font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"</svg>\n"
],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f9107224fa8>"
]
},
"execution_count": 36,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"ChemDraw_In10877 = Chem.MolFromInchi('InChI=1S/C28H29N3O5/c1-15(2)10-12-30-27(32)16(3)36-17-6-8-21-20(14-17)18-11-13-29-24-19-7-9-22(34-4)26(35-5)23(19)28(33)31(21)25(18)24/h6-9,11,13-16,29H,10,12H2,1-5H3/p+1/t16-/m0/s1')\n",
"ChemDraw_In10877"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"## SMILES Index 11288"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"# SMILES Index 11288\n",
"# c1ncccc1C(S2)=NN(C23)C(=N\\[H])/C(C(=O)N=3)=C/c4ccc(c(c4)OC)OC(=O)c5ccco5\n",
"\n",
"# RDKit InChI\n",
"# InChI=1S/C23H15N5O5S/c1-31-18-11-13(6-7-16(18)33-22(30)17-5-3-9-32-17)10-15-19(24)28-23(26-20(15)29)34-21(27-28)14-4-2-8-25-12-14/h2-12,24H,1H3/b15-10-,24-19-\n",
"\n",
"# Open Babel InChI\n",
"# InChI=1S/C23H15N5O5S/c1-31-18-11-13(6-7-16(18)33-22(30)17-5-3-9-32-17)10-15-19(24)28-23(26-20(15)29)34-21(27-28)14-4-2-8-25-12-14/h2-12,24H,1H3/b15-10-,24-19?\n",
"\n",
"# different double bond layer"
]
},
{
"cell_type": "code",
"execution_count": 37,
"metadata": {},
"outputs": [
{
"data": {
"image/png": 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"<path class='bond-32' d='M 35.4565,109.256 27.551,90.3473' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-33' d='M 20.4545,88.5542 29.2759,80.9695' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-33' d='M 29.2759,80.9695 38.0972,73.3848' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
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"<text x='318.435' y='116.596' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#CCCC00' ><tspan>S</tspan></text>\n",
"<text x='324.141' y='69.6084' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='295.371' y='75.039' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='275.81' y='28.2527' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='302.822' y='16.9592' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>H</tspan></text>\n",
"<text x='214.007' y='108.92' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='264.634' y='115.372' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='159.983' y='131.507' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='113.41' y='96.0138' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='93.8488' y='49.2275' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='38.0972' y='74.3459' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
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],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f91071e2800>"
]
},
"execution_count": 37,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"m11288 = Chem.MolFromSmiles('c1ncccc1C(S2)=NN(C23)C(=N\\[H])/C(C(=O)N=3)=C/c4ccc(c(c4)OC)OC(=O)c5ccco5')\n",
"m11288"
]
},
{
"cell_type": "code",
"execution_count": 38,
"metadata": {},
"outputs": [
{
"data": {
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"<text x='205.368' y='62.51' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='116.578' y='38.4481' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
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],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f9107224ea0>"
]
},
"execution_count": 38,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"RDKit_In11288 = Chem.MolFromInchi('InChI=1S/C23H15N5O5S/c1-31-18-11-13(6-7-16(18)33-22(30)17-5-3-9-32-17)10-15-19(24)28-23(26-20(15)29)34-21(27-28)14-4-2-8-25-12-14/h2-12,24H,1H3/b15-10-,24-19-')\n",
"RDKit_In11288"
]
},
{
"cell_type": "code",
"execution_count": 39,
"metadata": {},
"outputs": [
{
"data": {
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"<path class='bond-36' d='M 301.81,48.1508 312.768,41.3176' style='fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-37' d='M 324.383,86.5786 302.668,85.0405' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
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"<text x='403.849' y='19.3688' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='256.974' y='51.6178' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='324.383' y='92' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='293.813' y='89.8347' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N</tspan></text>\n",
"<text x='205.114' y='64.413' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='116.759' y='38.9913' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='146.211' y='47.4652' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='54.7868' y='22.9787' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='102.082' y='90.0034' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O</tspan></text>\n",
"<text x='312.768' y='43.8749' style='font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#CCCC00' ><tspan>S</tspan></text>\n",
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],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f91071e6030>"
]
},
"execution_count": 39,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"OB_In11288 = Chem.MolFromInchi('InChI=1S/C23H15N5O5S/c1-31-18-11-13(6-7-16(18)33-22(30)17-5-3-9-32-17)10-15-19(24)28-23(26-20(15)29)34-21(27-28)14-4-2-8-25-12-14/h2-12,24H,1H3/b15-10-,24-19?')\n",
"OB_In11288"
]
},
{
"cell_type": "code",
"execution_count": 42,
"metadata": {},
"outputs": [
{
"data": {
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],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f91071e2800>"
]
},
"execution_count": 42,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"# Check configuration in original SMILES\n",
"mol_with_atom_index(m11288)"
]
},
{
"cell_type": "code",
"execution_count": 44,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"rdkit.Chem.rdchem.BondStereo.STEREOZ"
]
},
"execution_count": 44,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"m11288.GetBondWithIdx(11).GetStereo()"
]
},
{
"cell_type": "code",
"execution_count": 46,
"metadata": {},
"outputs": [
{
"data": {
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fP2Jp6fu4hU/XDWxh9HF064wutJmIIiMjAWzevFluWbJkCYDFixfrqEdFtm3bBmDo0KF66KsZfvqJTE0JoIULtdyy8iAqmYwKCoiIRCLq0YPS00kqJTc3ysmh2lry8yOdBUgwtEJNzZXc3CFXrjhkZrrdvBkhkVQQ0bVr3jU1mbW12VlZ/leuOF696lpY+DER1dZmZ2X5ZWR0llt4pL6+vm3btgKBoFAh1tDT0xOPLuvxha5jhHQio1Kp1M7ODsCff/4pN/bp0wcPwu91jUgk4j7UGzdu6KG7R4iPb15Di4spJIQyM9VvueVBVJWV1KMHnT9PFy/S4MGNxpgYYgmYDZv6+r+uX3/hwgUjkehMS15/587cjIxOlZXJunbsqaSkpAAICAiQWyQSyb///e/nn39eJye/VeTq1asAnJycdNS+Tib1ly5dKi0tdXV15bbGAJSVlWVkZFhYWAwaNEgXPTahbdu2EyZMIKJff/1VD93JSTlwgF5/HWIxoqOxdu3DC8XFCAnBiRN45x31W29hEJVikdTCQjyoqgRnZy0EUbVm6uogEGDZssan0dHYsuXh1WaPldnYNC66DBiga+9kJSVfZ2X1rKw8ZmLSUSr9+6l/QNTQ0JAvkfx948bI0tKNuvZPOYWFhZ06dVKcMhsbG3/00UfJycnGXMkfXtF1jJBOZJRbhuD25TlOnDghk8mCg4MtLS110ePjREdHnz9//t1339VPdwD27ds3IjJynouLZNmyRxYiS0oQGoqsLPj4PFI4RlXkIVOPW55UJFUxePbxP3/2sLbGzp1ottgaEWJiUFiI1FQsXgyhEADatEF+PvLzodPwuYqKnNzcwXfvviOTVXXsOMnfP7t9+6dH4QgEZh4evzg4xBBJ8vLm3bkzh6hBh14qJSoqqqSkZMWKFXw5oBxdr9LqUEYVnZ4wYUJ6evrKlSt10V2zeHt799Vjzfp9+/ZxxQjbhoeb/Oc/Dy9w49Br1+Dri5QUODio34e/v8pFUp2ckJ/faCwogKOj+r3/I7C0xJQp2Pjo0E0kgkwGV1cMHQqBAC4ucHFBcbE+/BGLxZ999pm//6Da2nxTUwd395/c3H40MbFvcQMCR8cVbm57jIzalJV9e/36cLG4SIfuKsXIyKht27Z89a6EhoaG06dPCwSCkJAQXfWhi5WCH3/8cfr06eXl5bpovFmUJBYkokmTJtnY2Dz33HNyS1FR0Ysvvmhra9u9e/ebN29q2HtcXBwXkNB0A62oiPz9CSBfX9JKmNegQY1bTLW1zQRRCYWNJ/FLSykggI4eJamUunen7GyqqSE/v2c8hrS2ljp3puJi6taNampoyRLidkC50ohyMjLIza2xcKKNDXl4UM+eTYumaYWzZ8/26NEDgEAg2L59qUSifnBldfXFq1ddLlzA1q2jdZTWU6WvWENDQ9++fR0dHZ2dnZcv5/m8f3JyMoDevXvrrgudp23WD8oTC6akpKSmpirK6OjRo9esWSOTyUpLSzWMDd67dy+noUuWLFG0CwsLpVzivoAAUkhhqxEtLJLq6vqwSGpCArm5kbMzPfNVlTgZJaK336avv34oo+fOPQzSLS0lf3/67bfGp1ya3OvXqWtXunat6fkJtampqVmyZAm3aOju7n78+HHN22xoKEpMfAWApaWlLk64qPQVk8lkBQUFRCQSiXr06MFvjnA9xAhpKqNKfqNu3749fPjwLl26uLm5cYfcdURLEgtevnxZ/hnn5+c7OjpqZQPxSRpaVFTk5+f3VkCApH9/Ki3VvKMWUVdHCxbQ0KGkNB3DM4tcRu/cIXd3eu89UojHI1J6rOy112jnTho1ioKC6MMP6eTJak2qMRYUFHTo0MHExGT+/PlVmp+zeIBYLJ43bx43y5w/f74Wt8hV/YopvqBHjx78pgnXQ4yQpjKq5Dfqr7/+Sk1NlclkeXl5dnZ2hTpIXse1uW3btunTpz9+VV7nkh79jFNSUgYMGDBhwgRfX9+33367QT6mU53Vq1cDWLFihaIxPz+fOwjbu3fvMr1pKIerKwGUkaHXTlsJchklopkzydm5UUafdKysvLxxFlFQQN270/nz1KkTAQTQ0KFpVlZWL7744gZ1E3H99NNPly5d0uj9PIHY2FhTU1MA4eHhmqeA41D1Kya/am5uvmjRIq34oB6lpaVGRkYWFhY6rcikkYy2ML80EfXp00frSde//PJLCwuL3377rSWJBRU/46SkJBMTkwsXLojF4oiIiK+++koTN06dOqX4VCgU+vr6chpaqmcNJaJZswigtWv13W9rQFFGz58ngYC4eR63InLsGAkE5OTU+C8lhbKyyMuLHB3Jza0xbWFNDSUk0MKFNGbMKi6j0oABA0jFOZkeZmknTpywtbUF4O3treEWRX19fXp6uqpfMTmlpaUDBw68xt+i/J49ewCMGDFCp71oJKMt+Y0iooyMDDc3N00GfU2orq7mElYbGRl99dVXLUksqPgZ5+TkuLu7c4937NgxZMgQNze3OXPmxMXFaXjP3b1718PDo3EcWlamSVNqsns3ATRyJA9dtx4qKigoqLEgt9rrH0KhcOfOnfv37ycV52R6mKURUV5eXmBg4Ex5BlsVuXnzZmxs7MSJE62trY2MjI4eParSV0yR6Ojodet4O+8/a9YsADrKSCJHUxl96m9UaWmpv7//b/JFe43Jy8vjIpnatWt34MABzhgcHBwTEyMWi7n7ODU1lYiOHTsm3z5q8hkHBAT88ccfRDRjxox+/frJ4xZMTEwGDhwYExNTVFSkhmOchv7rX//iR0OJqKiIBAKysmJ1/Z5ERQX160cAubqSQqFF9dFkTqaLWZockUikxgLu6tWruSOIHAKBoFevXleuXFHpK3br1q28vDwiKi0tDQgIOHr0qPbelmp07doVQIaOl7k0ktGnDgOrq6sHDBgQ1+yivVqcPHnS3t4egKenp+Lx2KKiooiICHNzcxsbm4iIiLt375LCoHjUqFH29vZmZmZOTk7c8OH06dP+/v4eHh5RUVFVVVUXLlxYvXp1aGioubk5d/fk5eWpunvGrWRbWVnpM9KrGXr2JICaK4LIkI9DPT3p7l3V/lYqbVq1gEPtOZnWZ2lyVL11ExMTPT09XV1dV61atXbtWgAODg4TJ06MjY2VFysuKiqaNGmSnZ1d165dlX/FvvjiC+5lXKLPj/kLEcnJyQHQuXNn5eNozdF0i0nJb5RYLB45cqQWyy7J185ffPHFJmvnubm5Pj4+AJycnDRZSxaJRIcOHVq5ciWpvnuWkpKyaNEixdKy/LBgAQHEd7CeAaKooQ/EQQWOHqVOnSgykrZvP3D79m25Xb05mdZnaYqodOtKpVI3N7ecnJza2lo/P79Tp04ppsJQg5iYGABmZma//PKLxm9FI7766isAU6dO1XVHmsqokt+oY8eOCQQCpwe8++67V9UtB1RbW8vVwhMIBMuWLWsyVzpy5EiHDh0ABAQEaB5Lz6HeTO1Jy0N65ddfCaCBA3l2w8AoKysLDhYD5OWljoYS0cqVBJC9vVQgMAKwb98+zq7GnEzrszRFVL11L168OPhB/pqYmJhV2shfEx0dzSmpYjlL/fPyyy8D2L59u6470lP4fXp6urGxsZmZ2YoVK9RYr2loaAgODm7btm38ozXoZTLZ6tWruVrNEydO1GIInnozNYOQUZGITE3JxIT4TTkuFNL48eTgQE5O9N579CB7dyO3b9Pw4dSlC7m5kXy3+ptvyNubvL0pKkq7a7vl5eV9+/b19p7Ut69YPQ3l+PNP+uGH/PHjx3fs2FFxa0ilOZnWZ2lNUPXW/eWXX+RF5L/99tu3335bK25wQe9mZmaHDh3SSoOqIhaLra2tAdxVdflGdfQko9XV1UuWLOH0rkePHufOnVO1BaFQ2CRsQiQSTZgwgRuiLlmyRLvLH+rN1AxCRokoOLjG2/tOQgKfPqhaX7q8nOzt6f59kslo9Ggtnr4sLS3t1asXAB8fH21tizeJbG/5nCwlJeVxi1ZckqPqrXvo0CG5jP73v/+dN2+etjzhV0mlUunZs2c3btyoh770ehj0zJkz3Aqm5uc3/vzzT+48srW19c8//6xFJznU2z0zEBn99KOPuHMsvHmgRn3pv/8mOzsqLiaxmEaMIO585NKltG8fabBlV15eHhgYyEVQcscT9U9sbOyYMWO0FQn/VFS9dS9evDho0CDusbYm9RwymWz+/PlaXCf9+++/4+Pj33zzzR49elRXV2veoLbQ95n62tpa+WliNze3EydOqNFIQkJCx44dAXh5eWVnZ2vdSQ41ds8MREZPnToFwN/fnzcPtm2jJgMiV1filq2VJALZtImsrMjWll59lYjozp3GM0PGxq+NHLls2bKTJ0+qtK9dUlISEBDAr4YS0bBhwwBwISL6QaVbVyqVdu/ePTs7u6amxs/PT7uh8jKZ7P/+7/8AmJub//rrr2q0IBaL5YE03A4zx7FjxxRfpmpyIu3CT2qSjIwMLjxIIBDMmTOnsrKy5X8bGxvLHWN/6aWX7t27pzsnVZqpUXNhVXwhXxXK12QhUBO2bqUmy3PdujUW7HtSIpDKSho0iAoLqb6ewsNp3z4qLqZPP6Xhw+s9PeVfnpavc5WUlPTs2ZPTUB2FuLeQ//znPwC0tebYEh6/dUtLS728vJ506yYkJLi5uTk7O+siOEkmk3En/dVQ0mnTpilmKLawsAgJCfnkk0/OnTvXZF1F1eRE2oW3DE/19fUrVqwwMzMD0K1bt5asENXW1k6ZMoUT3xUrVug6Fkw5Z8+enTdvHr8bkUrg9ih37NjBT/fcpF7+AbWkvvSRIzR+fOPjjRtpwQL5C2urqo4cObJgwYJx48a13IVdu3YJBAI/Pz81TlJol7S0NE7N9dOdWCxetGhRk3R58+bNa9++/d69e/XjQxPkSmppaalSipCZM2dy01bukOGTxltqZ07RFjwnysvMzOzXr59AIGjJf65UKh01alS7du34HetxcCFpzW6JGgJctVu1zwJqAeWpUR9PBJKZSV27Unk5SaU0bhxt2aK5C7t27eJdQ4lIIpFwAXncwR5dw5U19vHxkVtqa2u5RTBdH+ZRgkwme/vttzklTU5uafGoO3futORAoHqZU7QI//lGJRJJQov3lO/fv5+Tk6NTf1pIVlYWgC5duvA7KH4Suq7h9XSUp0Z9PBEIEX3yCbm5kYcHTZ9OGqShM0DGjBkDQKfpIuWMGjUKwBdffCG37N69G0BQUJAeeleCTCZ76623ALRp06blSvokamtrk5OTo6Ojjx07pnbmFG3Bv4xyKF8hJiKxWBwQEDBmzBhe3GsWJycn6Kxkq4bIK8oayK+OyqxbRyEhtHp17aVLikHjqu4krF+/3sfHx9PTUz+BL0/i66+/BtDsV127CIVCU1NTMzOz4uJiuZErnrFFGwN8DZHJZHPmzFE7ibJUKpVvN1lYWHALprNmzVI1OZHWMRQZVb5CTETr1q2bNGmSQckod7BKwzx7umPq1KkA1E6IyTMhIdw2feqwYba2tpMmTTpy5AipuJOQmZnp4+NTVVVVXV0dEBCgnzl1s2RnZ+vncPenn34KICIiQm65deuWkZGRpaWl3iKulCOVSvfu3avS/8P169c3b94cERFhY2Mj324yMjLq06fP4sWLuUyVqiYn0i4GIaNPXSEuLCwcMWLEkSNHDEpGt2/fDmD06NF8O9I83333HYCxY8fy7Yha/P03xcXR66+//6AM2SeffKLqTkJcXJx8dXjOnDn8/qI4OzsD0HXmTS4um/vJ4Vi2bBmAGTNm6LTflqNkPtGkgtPdu3dnzZrVrVs3KODu7j537ty4uLgma6Ytz5yii50Vg5DRp64QR0VFXbhw4ejRowYlowUFBQDatWuniyQ9mlNYWLhu3ToeM+Zqi+vXr2/cuDE3N1fVnYSsrCwPD4+///67oqLCy8srOjpaf04/xowZMzp06P7f/2qh7NKTOHNG6OIS7OzsLJbI4v4AABucSURBVA8GkkqlXKa4x6d3fKFkPtGkgtPx48e5AHNbW1su3dQtLmbO8DCBYUCKFdUfsGPHju7du584caJdu3aBgYEJCQn6d0wJjo6Ovr6+OTk558+fHzhwIN/uNMXBwWHBggV8e6EFPD09PT09AZw5c0bJffK43c/Pb9GiRaGhodbW1s899xwXbswXI0du3L277aFDeP11XXURG9uloODkqlV/c+oDICEhIS8vz9PTc8iQIbrqVRXOnTtXUlKyfPlyrnaAvAa7SCSysrIyMjJydHTEAzWwtrb+7rvvAgICevXqxb3eYNFJnXpV8fPzu3jx4uPfkH79+llZWaWlpf3666+urq4zZ85MTEzkQskMhNDQUABcBVceKS0tjYqKcnBwcHNzGz9+fF5enuLVyZMnd+rUqX///tzT7Oxs5weYm5tzc/9WgfL7pNk/mTt37qVLl7iVMk+FMH79ExzcVibDyZMQi3XS/v37iI8HESZM6CQ3HjhwCcCsWbMMRIaysrICAwMfdyYoKIhbPgbg4+NjZ2cXHh7et2/fGTNm9O7d20CcVwafQ2EFnrpCTESGNqknop9//tnM2DgmMpJfN9Q7wtHQ0GBvb6+4pWv4qLqTwE0D09LSXFxctJgATD38/Aig06d10vjmzQTQ888/tJSUkJkZ9ehRVVio95pgT6AlkUlkABWcVMVQZFT5CjGHAcpo7b17MltbMjMj/r6iah/hOHz4cFhYmD5c1B7K75PQ0NC2bduamJjIdxKCg4M7d+7s5+enowTJKjF/PgH0aBlZrdG3LwH0v/89tKxdSwAZ1A5oSyKTOPit4KQqhiKjrZj+/Qkghb1RPaP2EY5p06Zt27ZN5/7pkUOHDgGQJyE2NA4eJICGDNF+y1evEkAdOpBi5Qdu8Gtox5WVzCeEQqGBVHBSFYNYG23dhIYCwPHjPLpAqmy8cNTV1SUkJIwfP16XfumbYcOGmZqanj17trKykm9fmmH4cJia4uxZiERabnnnTgCYNg3yPB5pacjORufOGDlSy31pSFxcXG5uLlemKTY21t3dHcD8+fPz8vIqKipGjhzp5OQUFBQUGRkZHh7Ot7Mthm8db/2kpBBAvXrx1b96Rzji4+PlEa+LFi1auHBhQkKCJmWsDAQuZEK9nGx6YMAAAujwYS03W1dHe/dSbu5Dy2uvEUBLlmi5I0azsNGoxgwcCCsrXL2K4mJe+u/fv7+dnd3KlSu5aMGkpKSTJ08CSExMVDIo27NnD5cuSyqVbt269YsvvggPD7exsQkLC1uzZk1GRob+3oBW4WInjvM6OVCCjqYu5uaIjIS3d+PTqirExQHAK69ouSNG8/Ct4/8IXniBANqzh6/+FTdefH19udKBSo5wVFZW2tracnujEokkJSXlww8/7Nu3L1flBUCfPn34ei8awv2E9OzZk29Hmic1lQAKCNBtL1u36moRltEsTEa1wZo1BNDs2fx6IZFIoqKiAAQHB6vXQllZ2d69e2fPnr127VpSPQ+IYrlzTd6IJtTX17dt21YgEPCbqvlJ1NfTO++QrksTcUsHui+IyWiEyag2uHSJAOrWjUcXJBLJtGnTAFhZWWmrSppK4ahNyp3zmPjqxRdfBLBr1y6+HOCX4mKytiZrax5j8J452NqoNujdG3Z2uHMHf/7JS/9SqfSVV17ZtWuXlZXV4cOHueI/GiI/t2dsbCwQCMLCwoKDgwGIRCKZTAZg2LBh7du3l78+IyPD0dHRx8fHwsJi4sSJBw8e1NwH9Xj++efB9/JoXR0EAixb1vg0Ohpbtjy8eucOQkLg4AB3d2zfDgDZ2XB2bvxnbg5NTpbZ26OwEAkJeMLBLob2YTKqDQQCLFmCDRvQsaP+O5dKpTNnzty1a5e1tXVSUtLQoUO10mxLzu0pUlhYyCVgBeDs7MzlbeEFTkaTkpL4coDD2ho7d6LZTT4ixMSgsBCpqVi8GEIh/PyQn4/8fPz1Fzp0wMsva9S1lRUGDNCoBYZKMBnVEgsXYt48dOr09FdqFalUOmPGjN27d7dv3/7YsWMDtPrtIVXCURVfTEQ8noMOCAjo0qVLfn7+9evX+fIBgKUlpkzBxo2PGEUiyGRwdcXQoRAI4OICF5dHQjySktCrF+ztUVICoRDV1U2bVXWcC6C4GC+9BDs7uLnh1i3tvksGwGRUZYqKEBEBR0c4O2PhQkgkj1wVixEUBCcnuLggJgZ4wn2tJTgN/d///te+ffuEhAR58hEABw4c+OyzzzRpXNU8IE5OTvn5+dzjgoICLlUPLwgEguHDh8MAUsa89x5iY1Fb+9ASFATFofyVK7h3D/7+Dy179mDyZAB48004OqJtWxgbw8YG3bujVy9MnAioOM4FMGcOhg1DSQnS02Frq4P3yeB3abb1MWRIY6W2mhoaP56WLXvkqkxGXD10kYh69KD0dPrrL0pNJZmM8vLIzo60t30skUi4wM/27dufPXtW8VJ8fDxX0VvDvSaV8oDotNy5qmzduhXAeHmpUb1TW0udOxMRvf02ff01LVlCmzcTPbm8tPyvbG2Jy1I/YwZ17kyWllwRgMZ/PXs2trxkCXHREPKWKytJodgKEVGfPnT5MuXnk6Nj06qsDO3CZFQVuLrBcoqKHtYNbnIXV1ZSjx50/vwjf87d19qgoaGBO8epREMXLVqkYS/K84AEBwe3bdtWMRxVp+XOVeLOnTsAOnToIOFJP+QyeucOubvTe+81ip2cJuWlOeLjm8kkIhZTeTndvEmXL1NGRmPLxcXUrRvV1DyUUa5UoJyMDHJzo4YGSkmhAQNowgTy9aW33yaDzDDe6mEyqgrbtlGTNF+urnTzJtGjd7G3N5mbUxMVk9/XGtPQ0DBu3DhOJs6dO6d4ad++fdrS0Kfi7e0NIC0tTdcdqYeHhweA9PR0XnqXyygRzZxJzs6NYvek8tIcERFPP8Oh6jg3KYlMTOjCBRKLKSKCvv5aK++P8QhsbVQViNBk50Ru2bED8o2X3Fzk5+P335GV1WgpK8PUqdi+HaamGrogFosjIyMPHDjQoUOHY8eO9evXT34pPj4+KipKLBa///77n3/+uYYdPRUDSVn9JAzHvQ8+QEEB7t8HgPnzkZeHEyeQkIDPP2+McEpNBQCRCCdPYtSolja7eDG++uphEuh+/RojnGpqMHo0YmLAJbx3dka3bggMhIkJxoxBqz3la9jwreOtCm5SL08CIhQ+nNQ/TnQ0cQkTm8zfdu2iw4fVjo1eu3YtABsbG27/R05cXBxXJEO90rVqsH//fgDDhg3TT3eqsm/fPgDPK+Yx5omNG0kgIB8f0kriFzXGuQEB9McfREQzZtDatVrwgdEEJqMqMmhQ4xZTbS1FRNDSpY127i4WComr4ltaSgEBdPRo0/taJiNHRwLIzGz3q6+uWrXq/Pnz0iZbA0oRi8WzZ89uoqF79+7lNHSJjlP6CIVC+eOKigpjY2MzMzPes8o3S3l5ubGxsYWFBb9pq2JjSSAggYC0VYdbUUZzc8nI6JG10WPHSCAgJ6fGf9wW4+nT5O9PHh4UFUW1tdpxg6EIk1EVKSigsWPJwYEcHenddx+udXJ3cXY2+fuToyO5uhK3zdLkvj52jP79b+rfn0xNfR4EmR44cEATj/Smodw0OTs7W27hlhQSEhJ02q/a9O3bF0BiYiJfDmzZ0qihbEXynw2TUX4Ql5fHx8fPnTvX09OzoqJC1SQgHTt2dHJycnJy6t+//759+0xMTHStoUQ0depUAIrV3j/88EMA77//vq67Vo8NGzYsWLBAUff1yebNTEOfFZiMGgSq1qRzcnJSfIFixSrdwdUQHTt2rNzCnVv/17/+pYfeWxfr18s4Dd20iW9XGLqHySj/qFGTromM6gfukFL79u3FYjFnqaura9OmjUAgKCkp0b8/iqg6nCcisVgcEBCgiyKJ69evHzBgvakpffON1ttmGCIs4Il/VE0CAqC2ttbT0zMgIGDXrl26d7A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"<path class='bond-37' d='M 296.501,133.982 298.259,134.458' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<path class='bond-38' d='M 312.507,82.1053 308.015,81.8571' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
"<text x='165.904' y='27.0838' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:0</tspan></text>\n",
"<text x='403.641' y='66.1215' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:1</tspan></text>\n",
"<text x='20.4545' y='55.4186' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:2</tspan></text>\n",
"<text x='375.321' y='73.6237' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:3</tspan></text>\n",
"<text x='44.9796' y='71.4446' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:4</tspan></text>\n",
"<text x='167.636' y='132.701' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:5</tspan></text>\n",
"<text x='139.358' y='125.038' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:6</tspan></text>\n",
"<text x='411.304' y='37.8444' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:7</tspan></text>\n",
"<text x='28.1175' y='27.1416' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:8</tspan></text>\n",
"<text x='216.687' y='119.707' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:9</tspan></text>\n",
"<text x='177.649' y='83.7241' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:10</tspan></text>\n",
"<text x='359.067' y='24.5718' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:11</tspan></text>\n",
"<text x='185.151' y='112.044' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:12</tspan></text>\n",
"<text x='351.404' y='52.8488' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:13</tspan></text>\n",
"<text x='234.203' y='99.05' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:14</tspan></text>\n",
"<text x='128.597' y='96.7183' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:15</tspan></text>\n",
"<text x='64.5408' y='53.0722' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:16</tspan></text>\n",
"<text x='149.372' y='76.0611' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:17</tspan></text>\n",
"<text x='262.48' y='106.713' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:18</tspan></text>\n",
"<text x='226.701' y='70.7299' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:19</tspan></text>\n",
"<text x='323.084' y='60.351' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:20</tspan></text>\n",
"<text x='92.8179' y='60.7352' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:21</tspan></text>\n",
"<text x='275.753' y='57.7357' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:22</tspan></text>\n",
"<text x='269.982' y='135.033' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N:23</tspan></text>\n",
"<text x='387.387' y='17.0696' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N:24</tspan></text>\n",
"<text x='247.476' y='50.0727' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N:25</tspan></text>\n",
"<text x='312.507' y='87.6722' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N:26</tspan></text>\n",
"<text x='283.255' y='86.0558' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>N:27</tspan></text>\n",
"<text x='198.096' y='63.0669' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O:28</tspan></text>\n",
"<text x='113.264' y='40.078' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O:29</tspan></text>\n",
"<text x='141.542' y='47.741' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O:30</tspan></text>\n",
"<text x='53.7912' y='25.6914' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O:31</tspan></text>\n",
"<text x='99.9918' y='89.0553' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000' ><tspan>O:32</tspan></text>\n",
"<text x='300.691' y='41.8493' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#CCCC00' ><tspan>S:33</tspan></text>\n",
"<text x='298.259' y='142.696' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>H:34</tspan></text>\n",
"</svg>\n"
],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f9107224ea0>"
]
},
"execution_count": 46,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"# Check Stereo from RDKit InChI (can I do this???)\n",
"mol_with_atom_index(RDKit_In11288)"
]
},
{
"cell_type": "code",
"execution_count": 47,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"rdkit.Chem.rdchem.BondStereo.STEREONONE"
]
},
"execution_count": 47,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"RDKit_In11288.GetBondWithIdx(18).GetStereo()"
]
},
{
"cell_type": "code",
"execution_count": 48,
"metadata": {},
"outputs": [
{
"data": {
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"<text x='374.8' y='78.1266' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:3</tspan></text>\n",
"<text x='44.7147' y='70.8273' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:4</tspan></text>\n",
"<text x='166.338' y='133.945' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:5</tspan></text>\n",
"<text x='138.199' y='125.848' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:6</tspan></text>\n",
"<text x='411.314' y='42.9293' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:7</tspan></text>\n",
"<text x='28.5508' y='26.2926' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:8</tspan></text>\n",
"<text x='215.559' y='121.72' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:9</tspan></text>\n",
"<text x='177.104' y='85.206' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:10</tspan></text>\n",
"<text x='359.318' y='28.9062' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:11</tspan></text>\n",
"<text x='184.162' y='113.623' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:12</tspan></text>\n",
"<text x='351.222' y='57.0455' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:13</tspan></text>\n",
"<text x='233.383' y='101.398' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:14</tspan></text>\n",
"<text x='127.884' y='97.431' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:15</tspan></text>\n",
"<text x='64.5472' y='52.821' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:16</tspan></text>\n",
"<text x='148.965' y='77.1098' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:17</tspan></text>\n",
"<text x='261.522' y='109.495' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:18</tspan></text>\n",
"<text x='226.325' y='72.9811' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:19</tspan></text>\n",
"<text x='322.804' y='64.1035' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:20</tspan></text>\n",
"<text x='92.6865' y='60.9173' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:21</tspan></text>\n",
"<text x='275.545' y='60.7561' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000' ><tspan>C:22</tspan></text>\n",
"<text x='264.35' y='137.912' style='font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF' ><tspan>NH:23</tspan></text>\n",
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"</svg>\n"
],
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x7f91071e6030>"
]
},
"execution_count": 48,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"# Check Stereo from OpenBabel InChI (can I do this???)\n",
"mol_with_atom_index(OB_In11288)"
]
},
{
"cell_type": "code",
"execution_count": 51,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"rdkit.Chem.rdchem.BondStereo.STEREONONE"
]
},
"execution_count": 51,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"OB_In11288.GetBondWithIdx(18).GetStereo()"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"# hmmm, no E/Z in either calculated InChI, so why is the layer different?"
]
}
],
"metadata": {
"kernelspec": {
"display_name": "Python [conda env:my-rdkit-env] *",
"language": "python",
"name": "conda-env-my-rdkit-env-py"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.6.8"
}
},
"nbformat": 4,
"nbformat_minor": 2
}
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