Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(C=Cc1cccc(S(=O)(=O)Nc2cccc3ccccc23)c1)NO
InChiKey
XURREQURKAFVDA-UHFFFAOYSA-N
Route Content Hash
94019a56737c22490f5f55b6081be9423ea080c1509e8684d2bbb84d255a696e
Route Signature
41cc3b28917c8e36fdea5521627d5cd6b99af3003ad7843c9b76905d0cdef88b
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0alh02ls7qddeqr0ymg0",
"signature": "41cc3b28917c8e36fdea5521627d5cd6b99af3003ad7843c9b76905d0cdef88b",
"contentHash": "94019a56737c22490f5f55b6081be9423ea080c1509e8684d2bbb84d255a696e",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0alh02lr7qddi8w9x3hc",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03829",
"moleculeId": "uy2iswzin6blvrwj3251vk4a",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "uy2iswzin6blvrwj3251vk4a",
"inchikey": "XURREQURKAFVDA-UHFFFAOYSA-N",
"smiles": "O=C(C=Cc1cccc(S(=O)(=O)Nc2cccc3ccccc23)c1)NO"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ali02lt7qdd53ddq2hn",
"routeId": "cmisc0alh02ls7qddeqr0ymg0",
"moleculeId": "uy2iswzin6blvrwj3251vk4a",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06888027B2;1173;682107\",\"rsmi\":\"Cl[C:2](=[O:1])[CH:3]=[CH:4][c:5]1[cH:6][c:7]([S:8](=[O:9])(=[O:10])[NH:11][c:12]2[cH:13][cH:14][cH:15][c:16]3[cH:17][cH:18][cH:19][cH:20][c:21]23)[cH:22][cH:23][cH:24]1.[NH2:25][OH:26]>C1CCOC1.Cl.O=C(O)O.[Na+]>[O:1]=[C:2]([CH:3]=[CH:4][c:5]1[cH:6][c:7]([S:8](=[O:9])(=[O:10])[NH:11][c:12]2[cH:13][cH:14][cH:15][c:16]3[cH:17][cH:18][cH:19][cH:20][c:21]23)[cH:22][cH:23][cH:24]1)[NH:25][OH:26]\"}",
"molecule": {
"id": "uy2iswzin6blvrwj3251vk4a",
"inchikey": "XURREQURKAFVDA-UHFFFAOYSA-N",
"smiles": "O=C(C=Cc1cccc(S(=O)(=O)Nc2cccc3ccccc23)c1)NO"
},
"children": [
{
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"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
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"isLeaf": true,
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"molecule": {
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"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
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},
{
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"routeId": "cmisc0alh02ls7qddeqr0ymg0",
"moleculeId": "lta044lf5xcz2w70q0fnk24d",
"parentId": "cmisc0ali02lt7qdd53ddq2hn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06888027B2;1171;682106\",\"rsmi\":\"ClC[Cl:3].O[C:2](=[O:1])[CH:4]=[CH:5][c:6]1[cH:7][c:8]([S:9](=[O:10])(=[O:11])[NH:12][c:13]2[cH:14][cH:15][cH:16][c:17]3[cH:18][cH:19][cH:20][cH:21][c:22]23)[cH:23][cH:24][cH:25]1>CN(C)C=O>[O:1]=[C:2]([Cl:3])[CH:4]=[CH:5][c:6]1[cH:7][c:8]([S:9](=[O:10])(=[O:11])[NH:12][c:13]2[cH:14][cH:15][cH:16][c:17]3[cH:18][cH:19][cH:20][cH:21][c:22]23)[cH:23][cH:24][cH:25]1\"}",
"molecule": {
"id": "lta044lf5xcz2w70q0fnk24d",
"inchikey": "AWYPLZYROGQLQN-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C=Cc1cccc(S(=O)(=O)Nc2cccc3ccccc23)c1"
},
"children": [
{
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"moleculeId": "zurmxuwx4wooridmxqy4luwc",
"parentId": "cmisc0ali02lv7qddf3pxqzsb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "YMWUJEATGCHHMB-UHFFFAOYSA-N",
"smiles": "ClCCl"
},
"children": []
},
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06888027B2;1169;682105\",\"rsmi\":\"C[O:3][C:2](=[O:1])[CH:4]=[CH:5][c:6]1[cH:7][c:8]([S:9](=[O:10])(=[O:11])[NH:12][c:13]2[cH:14][cH:15][cH:16][c:17]3[cH:18][cH:19][cH:20][cH:21][c:22]23)[cH:23][cH:24][cH:25]1>CO>[O:1]=[C:2]([OH:3])[CH:4]=[CH:5][c:6]1[cH:7][c:8]([S:9](=[O:10])(=[O:11])[NH:12][c:13]2[cH:14][cH:15][cH:16][c:17]3[cH:18][cH:19][cH:20][cH:21][c:22]23)[cH:23][cH:24][cH:25]1\"}",
"molecule": {
"id": "lv0isyohsz5ej9l8rfo7k54p",
"inchikey": "UUBOWOAZSOGLBQ-UHFFFAOYSA-N",
"smiles": "O=C(O)C=Cc1cccc(S(=O)(=O)Nc2cccc3ccccc23)c1"
},
"children": [
{
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"moleculeId": "pend9vf3fw5ni5jv68o1qngv",
"parentId": "cmisc0alj02lx7qdden6emsj9",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US06888027B2;1167;682104\",\"rsmi\":\"Cl[S:10]([c:9]1[cH:8][c:7]([CH:6]=[CH:5][C:3]([O:2][CH3:1])=[O:4])[cH:26][cH:25][cH:24]1)(=[O:11])=[O:12].[NH2:13][c:14]1[cH:15][cH:16][cH:17][c:18]2[cH:19][cH:20][cH:21][cH:22][c:23]12>C1COCCO1.O.O=C(O)O.[Na+]>[CH3:1][O:2][C:3](=[O:4])[CH:5]=[CH:6][c:7]1[cH:8][c:9]([S:10](=[O:11])(=[O:12])[NH:13][c:14]2[cH:15][cH:16][cH:17][c:18]3[cH:19][cH:20][cH:21][cH:22][c:23]23)[cH:24][cH:25][cH:26]1\"}",
"molecule": {
"id": "pend9vf3fw5ni5jv68o1qngv",
"inchikey": "CGLRKTVZSCFNGW-UHFFFAOYSA-N",
"smiles": "COC(=O)C=Cc1cccc(S(=O)(=O)Nc2cccc3ccccc23)c1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06888027B2;0966;682074\",\"rsmi\":\"O=S(Cl)[Cl:13].O[S:10]([c:9]1[cH:8][c:7]([CH:6]=[CH:5][C:3]([O:2][CH3:1])=[O:4])[cH:16][cH:15][cH:14]1)(=[O:11])=[O:12]>CN(C)C=O.[Na]>[CH3:1][O:2][C:3](=[O:4])[CH:5]=[CH:6][c:7]1[cH:8][c:9]([S:10](=[O:11])(=[O:12])[Cl:13])[cH:14][cH:15][cH:16]1\"}",
"molecule": {
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"inchikey": "IRLXDBWFFKLKOD-UHFFFAOYSA-N",
"smiles": "COC(=O)C=Cc1cccc(S(=O)(=O)Cl)c1"
},
"children": [
{
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"moleculeId": "yzmla7oush8r84qdfc0lyjzi",
"parentId": "cmisc0alj02lz7qdd84vrpa1w",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "XWCZKNNOWDHUEC-UHFFFAOYSA-N",
"smiles": "COC(=O)C=Cc1cccc(S(=O)(=O)O)c1"
},
"children": []
},
{
"id": "cmisc0alj02m27qdd3q9puisn",
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"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
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}
]
},
{
"id": "cmisc0alj02m07qdd3j2gwcq5",
"routeId": "cmisc0alh02ls7qddeqr0ymg0",
"moleculeId": "ex38ymtyzl1wmcyapnxihorv",
"parentId": "cmisc0alj02ly7qddei82f0p8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ex38ymtyzl1wmcyapnxihorv",
"inchikey": "RUFPHBVGCFYCNW-UHFFFAOYSA-N",
"smiles": "Nc1cccc2ccccc12"
},
"children": []
}
]
}
]
}
]
}
]
}
}