Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)c1cc(Cl)c2nccn2c1-c1cccc(F)c1
InChiKey
FGIDRPYFFGVNOS-UHFFFAOYSA-N
Route Content Hash
086f8574ecee1746619c17abbeb3ef1e65725d23dfff1ad9f48303ec932d8469
Route Signature
98957b0b0dcb23c707cc70ea57346387b2576a86420efbd2af3d03decfcc6a5b
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc043w00dt3oddgmdnn87f",
"signature": "98957b0b0dcb23c707cc70ea57346387b2576a86420efbd2af3d03decfcc6a5b",
"contentHash": "086f8574ecee1746619c17abbeb3ef1e65725d23dfff1ad9f48303ec932d8469",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc043w00ds3oddhdgoncbl",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00207",
"moleculeId": "bmxf2uhmzjwdxq65sq3b2x86",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "bmxf2uhmzjwdxq65sq3b2x86",
"inchikey": "FGIDRPYFFGVNOS-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(Cl)c2nccn2c1-c1cccc(F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "bmxf2uhmzjwdxq65sq3b2x86",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110281884A1;0418;1129210\",\"rsmi\":\"C[O:3][C:2](=[O:1])[c:4]1[c:5](-[c:6]2[cH:7][c:8]([F:9])[cH:10][cH:11][cH:12]2)[n:13]2[cH:14][cH:15][n:16][c:17]2[c:18]([Cl:19])[cH:20]1>C1CCOC1.Cl.O.[Na+].O>[O:1]=[C:2]([OH:3])[c:4]1[c:5](-[c:6]2[cH:7][c:8]([F:9])[cH:10][cH:11][cH:12]2)[n:13]2[cH:14][cH:15][n:16][c:17]2[c:18]([Cl:19])[cH:20]1\"}",
"molecule": {
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"smiles": "O=C(O)c1cc(Cl)c2nccn2c1-c1cccc(F)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20110281884A1;0416;1129209\",\"rsmi\":\"O=[CH:16][CH2:15]Cl.[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[n:14][c:18]([NH2:17])[c:19]([Cl:20])[cH:21]1>CCO.O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[n:14]2[cH:15][cH:16][n:17][c:18]2[c:19]([Cl:20])[cH:21]1\"}",
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},
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"metadata": "{\"ID\":\"US20110281884A1;0414;1129208\",\"rsmi\":\"COc1ccc(C[NH:16][c:15]2[n:14][c:6](-[c:7]3[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]3)[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:19][c:17]2[Cl:18])cc1OC>O=C(O)C(F)(F)F>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[n:14][c:15]([NH2:16])[c:17]([Cl:18])[cH:19]1\"}",
"molecule": {
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},
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"metadata": "{\"ID\":\"US20110281884A1;0412;1129207\",\"rsmi\":\"Cl[c:15]1[n:14][c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:30][c:28]1[Cl:29].[NH2:16][CH2:17][c:18]1[cH:19][c:20]([O:21][CH3:22])[c:23]([O:24][CH3:25])[cH:26][cH:27]1>CCO>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[n:14][c:15]([NH:16][CH2:17][c:18]2[cH:19][c:20]([O:21][CH3:22])[c:23]([O:24][CH3:25])[cH:26][cH:27]2)[c:28]([Cl:29])[cH:30]1\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US20110281884A1;0410;1129206\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:16].[O-][n+:14]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:19][c:17]([Cl:18])[cH:15]1>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[n:14][c:15]([Cl:16])[c:17]([Cl:18])[cH:19]1\"}",
"molecule": {
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"smiles": "COC(=O)c1cc(Cl)c(Cl)nc1-c1cccc(F)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20110281884A1;0383;1129195\",\"rsmi\":\"CC(=O)O[OH:15].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[n:14][cH:16][c:17]([Cl:18])[cH:19]1>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[n+:14]([O-:15])[cH:16][c:17]([Cl:18])[cH:19]1\"}",
"molecule": {
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"molecule": {
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"smiles": "CC(=O)OO"
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{
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"metadata": "{\"ID\":\"US20110281884A1;0381;1129194\",\"rsmi\":\"Cl[c:6]1[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:18][c:16]([Cl:17])[cH:15][n:14]1.OB(O)[c:7]1[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]1>C1COCCO1.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[n:14][cH:15][c:16]([Cl:17])[cH:18]1\"}",
"molecule": {
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{
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{
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{
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}