Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)O[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cccnc43)cc2s1
InChiKey
LFJZUUMJUJKNBO-CRAIPNDOSA-N
Route Content Hash
18e39ed9e6a957e0072e24a75c2f6239ed8619b7123e0e11e6ef1100a4ff8f66
Route Signature
e3aa982bf18265ff339342e19abfd6d795c8b987c9166295334cfac9fd71ddc0
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b4o04rj7qdd4fo5k9c3",
"signature": "e3aa982bf18265ff339342e19abfd6d795c8b987c9166295334cfac9fd71ddc0",
"contentHash": "18e39ed9e6a957e0072e24a75c2f6239ed8619b7123e0e11e6ef1100a4ff8f66",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b4o04ri7qddtrx4fwz8",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00105",
"moleculeId": "xfnx4fymy7gxknhucenj61r6",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xfnx4fymy7gxknhucenj61r6",
"inchikey": "LFJZUUMJUJKNBO-CRAIPNDOSA-N",
"smiles": "CS(=O)(=O)O[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cccnc43)cc2s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b4p04rk7qdd2n4ump2p",
"routeId": "cmisc0b4o04rj7qdd4fo5k9c3",
"moleculeId": "xfnx4fymy7gxknhucenj61r6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130096113A1;2085;1355888\",\"rsmi\":\"O[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][C@@H:6]1[CH2:7][CH2:8][CH2:9][CH2:10][C@H:11]1[NH:12][c:13]1[n:14][c:15]2[c:16]([cH:17][c:18]([CH2:19][n:20]3[cH:21][n:22][c:23]4[cH:24][cH:25][cH:26][n:27][c:28]34)[cH:29][cH:30]2)[s:31]1>CCO>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][C@@H:6]1[CH2:7][CH2:8][CH2:9][CH2:10][C@H:11]1[NH:12][c:13]1[n:14][c:15]2[c:16]([cH:17][c:18]([CH2:19][n:20]3[cH:21][n:22][c:23]4[cH:24][cH:25][cH:26][n:27][c:28]34)[cH:29][cH:30]2)[s:31]1\"}",
"molecule": {
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"inchikey": "LFJZUUMJUJKNBO-CRAIPNDOSA-N",
"smiles": "CS(=O)(=O)O[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cccnc43)cc2s1"
},
"children": [
{
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"moleculeId": "golncgvx20tdal24ntsdfl2e",
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"molecule": {
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"inchikey": "AFVFQIVMOAPDHO-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)O"
},
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},
{
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"metadata": "{\"ID\":\"US20130096113A1;2084;1355887\",\"rsmi\":\"CS(=O)[c:9]1[n:10][c:11]2[c:12]([cH:13][c:14]([CH2:15][n:16]3[cH:17][n:18][c:19]4[cH:20][cH:21][cH:22][n:23][c:24]34)[cH:25][cH:26]2)[s:27]1.[OH:1][C@@H:2]1[CH2:3][CH2:4][CH2:5][CH2:6][C@H:7]1[NH2:8]>CC(=O)N(C)C.CCN(C(C)C)C(C)C.CCOC(C)=O>[OH:1][C@@H:2]1[CH2:3][CH2:4][CH2:5][CH2:6][C@H:7]1[NH:8][c:9]1[n:10][c:11]2[c:12]([cH:13][c:14]([CH2:15][n:16]3[cH:17][n:18][c:19]4[cH:20][cH:21][cH:22][n:23][c:24]34)[cH:25][cH:26]2)[s:27]1\"}",
"molecule": {
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"inchikey": "UPBQACCGDZGCBR-RHSMWYFYSA-N",
"smiles": "O[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cccnc43)cc2s1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20130096113A1;2083;1355886\",\"rsmi\":\"O=C(O[OH:3])c1cccc(Cl)c1.[CH3:1][S:2][c:4]1[n:5][c:6]2[c:7]([cH:8][c:9]([CH2:10][n:11]3[cH:12][n:13][c:14]4[cH:15][cH:16][cH:17][n:18][c:19]34)[cH:20][cH:21]2)[s:22]1>ClCCl>[CH3:1][S:2](=[O:3])[c:4]1[n:5][c:6]2[c:7]([cH:8][c:9]([CH2:10][n:11]3[cH:12][n:13][c:14]4[cH:15][cH:16][cH:17][n:18][c:19]34)[cH:20][cH:21]2)[s:22]1\"}",
"molecule": {
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"inchikey": "PYEZGZYQLUOGNQ-UHFFFAOYSA-N",
"smiles": "CS(=O)c1nc2ccc(Cn3cnc4cccnc43)cc2s1"
},
"children": [
{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20130096113A1;2082;1355885\",\"rsmi\":\"Cl[CH2:9][c:8]1[cH:7][c:6]2[c:5]([n:4][c:3]([S:2][CH3:1])[s:21]2)[cH:20][cH:19]1.[nH:10]1[cH:11][n:12][c:13]2[cH:14][cH:15][cH:16][n:17][c:18]12>CN(C)C=O.[HH].[Na+]>[CH3:1][S:2][c:3]1[n:4][c:5]2[c:6]([cH:7][c:8]([CH2:9][n:10]3[cH:11][n:12][c:13]4[cH:14][cH:15][cH:16][n:17][c:18]34)[cH:19][cH:20]2)[s:21]1\"}",
"molecule": {
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"inchikey": "KDMGKMVISYJOQE-UHFFFAOYSA-N",
"smiles": "CSc1nc2ccc(Cn3cnc4cccnc43)cc2s1"
},
"children": [
{
"id": "cmisc0b4q04rr7qddsl2wy7m6",
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"metadata": "{\"ID\":\"US20130096113A1;2081;1355884\",\"rsmi\":\"CS(=O)(=O)[Cl:10].O[CH2:9][c:8]1[cH:7][c:6]2[c:5]([n:4][c:3]([S:2][CH3:1])[s:13]2)[cH:12][cH:11]1>CCN(C(C)C)C(C)C.CN(C)C=O.ClCCl>[CH3:1][S:2][c:3]1[n:4][c:5]2[c:6]([cH:7][c:8]([CH2:9][Cl:10])[cH:11][cH:12]2)[s:13]1\"}",
"molecule": {
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"inchikey": "SKUIIRDOHFVYAI-UHFFFAOYSA-N",
"smiles": "CSc1nc2ccc(CCl)cc2s1"
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"reactionHash": null,
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"molecule": {
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"smiles": "CS(=O)(=O)Cl"
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{
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"metadata": "{\"ID\":\"US20130096113A1;2184;1355916\",\"rsmi\":\"CCO[C:9]([c:8]1[cH:7][c:6]2[c:5]([n:4][c:3]([S:2][CH3:1])[s:13]2)[cH:12][cH:11]1)=[O:10]>CC(C)C[Al+]CC(C)C.ClCCl.O=C(O)C(O)C(O)C(=O)O.[HH].[K+].[Na+]>[CH3:1][S:2][c:3]1[n:4][c:5]2[c:6]([cH:7][c:8]([CH2:9][OH:10])[cH:11][cH:12]2)[s:13]1\"}",
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"metadata": "{\"ID\":\"US20130096113A1;2079;1355883\",\"rsmi\":\"Br[c:13]1[n:12][c:9]2[c:8]([cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:11][cH:10]2)[s:16]1.[SH:14][CH3:15]>C1CCOC1.CCOCC.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9]([cH:10][cH:11]1)[n:12][c:13]([S:14][CH3:15])[s:16]2\"}",
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{
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{
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}
}