Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)C(=S)N1CCC(CBr)CC1
InChiKey
IUWZOIXDZMMXJC-UHFFFAOYSA-N
Route Content Hash
9703e88687853d5a079cead3585c248a01f6364c04841f5fbbdc37129afcc11c
Route Signature
1691bd098919c1baf9740816589177d253afdea718121ac09d89cd7648c6eefd
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a5r010f7qdd55m9suiu",
"signature": "1691bd098919c1baf9740816589177d253afdea718121ac09d89cd7648c6eefd",
"contentHash": "9703e88687853d5a079cead3585c248a01f6364c04841f5fbbdc37129afcc11c",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a5r010e7qddcbt8y086",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03324",
"moleculeId": "o0gbsra5ie8ven9p99tevcor",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "o0gbsra5ie8ven9p99tevcor",
"inchikey": "IUWZOIXDZMMXJC-UHFFFAOYSA-N",
"smiles": "CC(C)C(=S)N1CCC(CBr)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a5r010g7qddj1du1661",
"routeId": "cmisc0a5r010f7qdd55m9suiu",
"moleculeId": "o0gbsra5ie8ven9p99tevcor",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100105727A1;0228;869358\",\"rsmi\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:5])S2)cc1.O=[C:4]([CH:2]([CH3:1])[CH3:3])[N:6]1[CH2:7][CH2:8][CH:9]([CH2:10][Br:11])[CH2:12][CH2:13]1>C1CCOC1>[CH3:1][CH:2]([CH3:3])[C:4](=[S:5])[N:6]1[CH2:7][CH2:8][CH:9]([CH2:10][Br:11])[CH2:12][CH2:13]1\"}",
"molecule": {
"id": "o0gbsra5ie8ven9p99tevcor",
"inchikey": "IUWZOIXDZMMXJC-UHFFFAOYSA-N",
"smiles": "CC(C)C(=S)N1CCC(CBr)CC1"
},
"children": [
{
"id": "cmisc0a5s010h7qddedxqqrrs",
"routeId": "cmisc0a5r010f7qdd55m9suiu",
"moleculeId": "cehrjcwv5hooga6tat8l0a0n",
"parentId": "cmisc0a5r010g7qddj1du1661",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100105727A1;0185;869354\",\"rsmi\":\"O=C1CCC(=O)N1[Br:11].O[CH2:10][CH:9]1[CH2:8][CH2:7][N:6]([C:4]([CH:2]([CH3:1])[CH3:3])=[O:5])[CH2:13][CH2:12]1>ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH:2]([CH3:3])[C:4](=[O:5])[N:6]1[CH2:7][CH2:8][CH:9]([CH2:10][Br:11])[CH2:12][CH2:13]1\"}",
"molecule": {
"id": "cehrjcwv5hooga6tat8l0a0n",
"inchikey": "VMKZRTGXIAOQGC-UHFFFAOYSA-N",
"smiles": "CC(C)C(=O)N1CCC(CBr)CC1"
},
"children": [
{
"id": "cmisc0a5s010j7qddnukc0ico",
"routeId": "cmisc0a5r010f7qdd55m9suiu",
"moleculeId": "uxga9gyexlv8iknx8l43g9wt",
"parentId": "cmisc0a5s010h7qddedxqqrrs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100105727A1;0183;869353\",\"rsmi\":\"O[C:4]([CH:2]([CH3:1])[CH3:3])=[O:5].[NH:6]1[CH2:7][CH2:8][CH:9]([CH2:10][OH:11])[CH2:12][CH2:13]1>CCN(CC)CC.CCOC(=O)Cl.ClCCl.O>[CH3:1][CH:2]([CH3:3])[C:4](=[O:5])[N:6]1[CH2:7][CH2:8][CH:9]([CH2:10][OH:11])[CH2:12][CH2:13]1\"}",
"molecule": {
"id": "uxga9gyexlv8iknx8l43g9wt",
"inchikey": "BYBLJLDAVXKYNF-UHFFFAOYSA-N",
"smiles": "CC(C)C(=O)N1CCC(CO)CC1"
},
"children": [
{
"id": "cmisc0a5s010l7qddfrigsfms",
"routeId": "cmisc0a5r010f7qdd55m9suiu",
"moleculeId": "lhvwgwzx9tkmltaceisrrkdf",
"parentId": "cmisc0a5s010j7qddnukc0ico",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lhvwgwzx9tkmltaceisrrkdf",
"inchikey": "KQNPFQTWMSNSAP-UHFFFAOYSA-N",
"smiles": "CC(C)C(=O)O"
},
"children": []
},
{
"id": "cmisc0a5s010m7qddvgx7eiuw",
"routeId": "cmisc0a5r010f7qdd55m9suiu",
"moleculeId": "x3pcwiy7bktp3anyjc6j1w6w",
"parentId": "cmisc0a5s010j7qddnukc0ico",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "x3pcwiy7bktp3anyjc6j1w6w",
"inchikey": "XBXHCBLBYQEYTI-UHFFFAOYSA-N",
"smiles": "OCC1CCNCC1"
},
"children": []
}
]
},
{
"id": "cmisc0a5s010k7qddmtq9zbpd",
"routeId": "cmisc0a5r010f7qdd55m9suiu",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc0a5s010h7qddedxqqrrs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
},
{
"id": "cmisc0a5s010i7qdd1opdm0ed",
"routeId": "cmisc0a5r010f7qdd55m9suiu",
"moleculeId": "zjekodfsed5v9biubn64b6dh",
"parentId": "cmisc0a5r010g7qddj1du1661",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zjekodfsed5v9biubn64b6dh",
"inchikey": "CFHGBZLNZZVTAY-UHFFFAOYSA-N",
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
"children": []
}
]
}
}