Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)CC(O)CC(O)C=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1
InChiKey
RXXHBNWDBDXXIK-UHFFFAOYSA-N
Route Content Hash
737e68fb6706c13a3d4082e7aa5fc523b65f0c8331331d69e6573f2e3013a1e3
Route Signature
4bd44547bfed94577f6fb1cb517f0bce98b400d481e3b1418c14a1961946610b
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0avz03rx7qdd1lyc9pd1",
"signature": "4bd44547bfed94577f6fb1cb517f0bce98b400d481e3b1418c14a1961946610b",
"contentHash": "737e68fb6706c13a3d4082e7aa5fc523b65f0c8331331d69e6573f2e3013a1e3",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0avz03rw7qdd7on6thmt",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00616",
"moleculeId": "nsbqu3oprcskufdipe3dnxfi",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nsbqu3oprcskufdipe3dnxfi",
"inchikey": "RXXHBNWDBDXXIK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(O)CC(O)C=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aw003ry7qddigszik0b",
"routeId": "cmisc0avz03rx7qdd1lyc9pd1",
"moleculeId": "nsbqu3oprcskufdipe3dnxfi",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05070206;;241627\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7](=[O:8])[CH2:9][CH:10]([OH:11])[CH:12]=[CH:13][C:14](=[C:15]([c:16]1[cH:17][cH:18][c:19]([F:20])[cH:21][cH:22]1)[c:23]1[cH:24][cH:25][c:26]([F:27])[cH:28][cH:29]1)[n:30]1[cH:31][n:32][n:33][n:34]1>C1CCOC1.CCB(CC)CC.CO.B.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH:7]([OH:8])[CH2:9][CH:10]([OH:11])[CH:12]=[CH:13][C:14](=[C:15]([c:16]1[cH:17][cH:18][c:19]([F:20])[cH:21][cH:22]1)[c:23]1[cH:24][cH:25][c:26]([F:27])[cH:28][cH:29]1)[n:30]1[cH:31][n:32][n:33][n:34]1\"}",
"molecule": {
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"inchikey": "RXXHBNWDBDXXIK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(O)CC(O)C=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1"
},
"children": [
{
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"routeId": "cmisc0avz03rx7qdd1lyc9pd1",
"moleculeId": "w2ls859uuwvjgdrkx8n8tg33",
"parentId": "cmisc0aw003ry7qddigszik0b",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05070206;;241626\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7](=[O:8])[CH3:9].[CH:10](=[O:11])[CH:12]=[CH:13][C:14](=[C:15]([c:16]1[cH:17][cH:18][c:19]([F:20])[cH:21][cH:22]1)[c:23]1[cH:24][cH:25][c:26]([F:27])[cH:28][cH:29]1)[n:30]1[cH:31][n:32][n:33][n:34]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7](=[O:8])[CH2:9][CH:10]([OH:11])[CH:12]=[CH:13][C:14](=[C:15]([c:16]1[cH:17][cH:18][c:19]([F:20])[cH:21][cH:22]1)[c:23]1[cH:24][cH:25][c:26]([F:27])[cH:28][cH:29]1)[n:30]1[cH:31][n:32][n:33][n:34]1\"}",
"molecule": {
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"inchikey": "QZVYQAJDHISQFY-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)CC(O)C=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1"
},
"children": [
{
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"moleculeId": "p7aj2ynod8c31w1ji6wlw8is",
"parentId": "cmisc0aw003rz7qddt9wqza11",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "XYIBRDXRRQCHLP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(C)=O"
},
"children": []
},
{
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"routeId": "cmisc0avz03rx7qdd1lyc9pd1",
"moleculeId": "uotg333ldks8xtqdleyahkds",
"parentId": "cmisc0aw003rz7qddt9wqza11",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05070206;;241625\",\"rsmi\":\"O=[CH:4][C:5](=[C:6]([c:7]1[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]1)[c:14]1[cH:15][cH:16][c:17]([F:18])[cH:19][cH:20]1)[n:21]1[cH:22][n:23][n:24][n:25]1.c1ccc(P(c2ccccc2)(c2ccccc2)=[CH:3][CH:2]=[O:1])cc1>c1ccccc1>[O:1]=[CH:2][CH:3]=[CH:4][C:5](=[C:6]([c:7]1[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]1)[c:14]1[cH:15][cH:16][c:17]([F:18])[cH:19][cH:20]1)[n:21]1[cH:22][n:23][n:24][n:25]1\"}",
"molecule": {
"id": "uotg333ldks8xtqdleyahkds",
"inchikey": "JRBCLZODOKQGIQ-UHFFFAOYSA-N",
"smiles": "O=CC=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1"
},
"children": [
{
"id": "cmisc0aw003s27qddarfz4f5l",
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"moleculeId": "zsvuio22o8hga8bvq64ylk7u",
"parentId": "cmisc0aw003s17qdd9adjt0yw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05070206;;241624\",\"rsmi\":\"[OH:1][CH2:2][C:3](=[C:4]([c:5]1[cH:6][cH:7][c:8]([F:9])[cH:10][cH:11]1)[c:12]1[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]1)[n:19]1[cH:20][n:21][n:22][n:23]1>ClCCl.O=[Cr](=O)(O)Cl.c1ccncc1>[O:1]=[CH:2][C:3](=[C:4]([c:5]1[cH:6][cH:7][c:8]([F:9])[cH:10][cH:11]1)[c:12]1[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]1)[n:19]1[cH:20][n:21][n:22][n:23]1\"}",
"molecule": {
"id": "zsvuio22o8hga8bvq64ylk7u",
"inchikey": "YYOZLUSDYWSDAC-UHFFFAOYSA-N",
"smiles": "O=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1"
},
"children": [
{
"id": "cmisc0aw003s47qddueijca8b",
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"moleculeId": "dhmshk2nfr89l37vq94j9lt5",
"parentId": "cmisc0aw003s27qddarfz4f5l",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05070206;;241623\",\"rsmi\":\"O[C:2](=[O:1])[C:3](=[C:4]([c:5]1[cH:6][cH:7][c:8]([F:9])[cH:10][cH:11]1)[c:12]1[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]1)[n:19]1[cH:20][n:21][n:22][n:23]1>O=C(Cl)C(=O)Cl.[Al+3].[HH].[HH].[HH].[HH].[Li+].c1ccccc1.c1ccncc1>[OH:1][CH2:2][C:3](=[C:4]([c:5]1[cH:6][cH:7][c:8]([F:9])[cH:10][cH:11]1)[c:12]1[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]1)[n:19]1[cH:20][n:21][n:22][n:23]1\"}",
"molecule": {
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"inchikey": "QXEBHFUSNTZOMK-UHFFFAOYSA-N",
"smiles": "OCC(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1"
},
"children": [
{
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"moleculeId": "e3okk1x6l9idwv2umruf5c6m",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05070206;;241622\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[C:4](=[C:5]([c:6]1[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]1)[c:13]1[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]1)[n:20]1[cH:21][n:22][n:23][n:24]1>CCO.O.[Li+].O>[O:1]=[C:2]([OH:3])[C:4](=[C:5]([c:6]1[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]1)[c:13]1[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]1)[n:20]1[cH:21][n:22][n:23][n:24]1\"}",
"molecule": {
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"inchikey": "XVMZFSCRELXCHW-UHFFFAOYSA-N",
"smiles": "O=C(O)C(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1"
},
"children": [
{
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"reactionHash": null,
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"molecule": {
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"smiles": "CCOC(=O)C(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1"
},
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}
]
}
]
}
]
},
{
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"molecule": {
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},
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}
]
}
]
}
]
}
}