Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1c(F)cccc1F)c1ccc(Cc2cc(Cl)ccc2OCc2ccccn2)o1
InChiKey
ZXZSAJZAVVJEOI-UHFFFAOYSA-N
Route Content Hash
d10f389dd12c60b1e6c7bc75e405500b08ffdc9e6b88d130a5e0b713cab0453f
Route Signature
15191000ccec8788bc465ef4c4d6ebbee1baeac978f9f70c272fbd62b38fee76
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": "cmisc0auq03mz7qddw93gm4ji",
"signature": "15191000ccec8788bc465ef4c4d6ebbee1baeac978f9f70c272fbd62b38fee76",
"contentHash": "d10f389dd12c60b1e6c7bc75e405500b08ffdc9e6b88d130a5e0b713cab0453f",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0auq03my7qddpw5gdtuj",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01445",
"moleculeId": "zfrwwo26xnm7okoddi3b1vnn",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zfrwwo26xnm7okoddi3b1vnn",
"inchikey": "ZXZSAJZAVVJEOI-UHFFFAOYSA-N",
"smiles": "O=C(Nc1c(F)cccc1F)c1ccc(Cc2cc(Cl)ccc2OCc2ccccn2)o1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aur03n07qddqj5mxcup",
"routeId": "cmisc0auq03mz7qddw93gm4ji",
"moleculeId": "zfrwwo26xnm7okoddi3b1vnn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080287430A1;0231;633956\",\"rsmi\":\"Cl[CH2:20][c:21]1[n:22][cH:23][cH:24][cH:25][cH:26]1.[O:1]=[C:2]([NH:3][c:4]1[c:5]([F:6])[cH:7][cH:8][cH:9][c:10]1[F:11])[c:12]1[cH:13][cH:14][c:15]([CH2:16][c:17]2[c:18]([OH:19])[cH:27][cH:28][c:29]([Cl:30])[cH:31]2)[o:32]1>CCOCC.CN(C)C=O.Cl.O.O=C(O)O.[K+].[K+]>[O:1]=[C:2]([NH:3][c:4]1[c:5]([F:6])[cH:7][cH:8][cH:9][c:10]1[F:11])[c:12]1[cH:13][cH:14][c:15]([CH2:16][c:17]2[c:18]([O:19][CH2:20][c:21]3[n:22][cH:23][cH:24][cH:25][cH:26]3)[cH:27][cH:28][c:29]([Cl:30])[cH:31]2)[o:32]1\"}",
"molecule": {
"id": "zfrwwo26xnm7okoddi3b1vnn",
"inchikey": "ZXZSAJZAVVJEOI-UHFFFAOYSA-N",
"smiles": "O=C(Nc1c(F)cccc1F)c1ccc(Cc2cc(Cl)ccc2OCc2ccccn2)o1"
},
"children": [
{
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"routeId": "cmisc0auq03mz7qddw93gm4ji",
"moleculeId": "evfsbcgpy2zum7b5odcqi24m",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "evfsbcgpy2zum7b5odcqi24m",
"inchikey": "NJWIMFZLESWFIM-UHFFFAOYSA-N",
"smiles": "ClCc1ccccn1"
},
"children": []
},
{
"id": "cmisc0aur03n27qddi8g7wtt5",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080287430A1;0226;633954\",\"rsmi\":\"CC(=O)[O:19][c:18]1[c:17]([CH2:16][c:15]2[cH:14][cH:13][c:12]([C:2](=[O:1])[NH:3][c:4]3[c:5]([F:6])[cH:7][cH:8][cH:9][c:10]3[F:11])[o:25]2)[cH:24][c:22]([Cl:23])[cH:21][cH:20]1>CCO.[Na+].O>[O:1]=[C:2]([NH:3][c:4]1[c:5]([F:6])[cH:7][cH:8][cH:9][c:10]1[F:11])[c:12]1[cH:13][cH:14][c:15]([CH2:16][c:17]2[c:18]([OH:19])[cH:20][cH:21][c:22]([Cl:23])[cH:24]2)[o:25]1\"}",
"molecule": {
"id": "v0tjpc1cnswgc7h58liq61w7",
"inchikey": "CUTFHABESWKMGE-UHFFFAOYSA-N",
"smiles": "O=C(Nc1c(F)cccc1F)c1ccc(Cc2cc(Cl)ccc2O)o1"
},
"children": [
{
"id": "cmisc0aur03n37qdd7w0lwgc7",
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"parentId": "cmisc0aur03n27qddi8g7wtt5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080287430A1;0224;633953\",\"rsmi\":\"O[C:12]([c:11]1[cH:10][cH:9][c:8]([CH2:7][c:6]2[c:5]([O:4][C:2]([CH3:1])=[O:3])[cH:28][cH:27][c:25]([Cl:26])[cH:24]2)[o:23]1)=[O:13].[NH2:14][c:15]1[c:16]([F:17])[cH:18][cH:19][cH:20][c:21]1[F:22]>CN(C)C=O.ClCCl.O=C(Cl)C(=O)Cl.c1ccncc1>[CH3:1][C:2](=[O:3])[O:4][c:5]1[c:6]([CH2:7][c:8]2[cH:9][cH:10][c:11]([C:12](=[O:13])[NH:14][c:15]3[c:16]([F:17])[cH:18][cH:19][cH:20][c:21]3[F:22])[o:23]2)[cH:24][c:25]([Cl:26])[cH:27][cH:28]1\"}",
"molecule": {
"id": "upvgklzowlwt9kmf09pr1eym",
"inchikey": "KGDGXWWJDQWKQP-UHFFFAOYSA-N",
"smiles": "CC(=O)Oc1ccc(Cl)cc1Cc1ccc(C(=O)Nc2c(F)cccc2F)o1"
},
"children": [
{
"id": "cmisc0aur03n47qddfu1axrhk",
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"parentId": "cmisc0aur03n37qdd7w0lwgc7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080287430A1;0221;633952\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[OH:4][c:5]1[c:6]([CH2:7][c:8]2[cH:9][cH:10][c:11]([C:12](=[O:13])[OH:14])[o:15]2)[cH:16][c:17]([Cl:18])[cH:19][cH:20]1>c1ccncc1>[CH3:1][C:2](=[O:3])[O:4][c:5]1[c:6]([CH2:7][c:8]2[cH:9][cH:10][c:11]([C:12](=[O:13])[OH:14])[o:15]2)[cH:16][c:17]([Cl:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "kf5sk69sjhdzkejzumtjp0sw",
"inchikey": "DMHHTNYNMDHDJR-UHFFFAOYSA-N",
"smiles": "CC(=O)Oc1ccc(Cl)cc1Cc1ccc(C(=O)O)o1"
},
"children": [
{
"id": "cmisc0aur03n67qdd1pze6vry",
"routeId": "cmisc0auq03mz7qddw93gm4ji",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisc0aur03n47qddfu1axrhk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"children": []
},
{
"id": "cmisc0aus03n77qddy8ryf3i3",
"routeId": "cmisc0auq03mz7qddw93gm4ji",
"moleculeId": "k585ko1f4fpq786vmkfhlofa",
"parentId": "cmisc0aur03n47qddfu1axrhk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080287430A1;0219;633951\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[cH:5][cH:6][c:7]([CH2:8][c:9]2[c:10]([OH:11])[cH:12][cH:13][c:14]([Cl:15])[cH:16]2)[o:17]1>CCO.[Na+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][c:7]([CH2:8][c:9]2[c:10]([OH:11])[cH:12][cH:13][c:14]([Cl:15])[cH:16]2)[o:17]1\"}",
"molecule": {
"id": "k585ko1f4fpq786vmkfhlofa",
"inchikey": "BVXMKDULBNOISM-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(Cc2cc(Cl)ccc2O)o1"
},
"children": [
{
"id": "cmisc0aus03n87qddnma72w7s",
"routeId": "cmisc0auq03mz7qddw93gm4ji",
"moleculeId": "hyq10nud6tlem1o0atjj8r1f",
"parentId": "cmisc0aus03n77qddy8ryf3i3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080287430A1;0161;633935\",\"rsmi\":\"C[O:13][c:12]1[c:11]([CH2:10][c:9]2[cH:8][cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[o:19]2)[cH:18][c:16]([Cl:17])[cH:15][cH:14]1>BrB(Br)Br.CCOC(C)=O.ClCCl.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([CH2:10][c:11]2[c:12]([OH:13])[cH:14][cH:15][c:16]([Cl:17])[cH:18]2)[o:19]1\"}",
"molecule": {
"id": "hyq10nud6tlem1o0atjj8r1f",
"inchikey": "ZIXOCERCZKQDRO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc(Cc2cc(Cl)ccc2O)o1"
},
"children": [
{
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"metadata": null,
"molecule": {
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"inchikey": "AGLWNEMIIGISGG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc(Cc2cc(Cl)ccc2OC)o1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0aur03n57qdd17p1pz55",
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"molecule": {
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"smiles": "Nc1c(F)cccc1F"
},
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}
]
}
]
}
]
}
}