Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Nc1nc2c(s1)-c1c(c(C3CC3)nn1C1CCNCC1)CC2
InChiKey
IIXVIWOPXSWYOO-UHFFFAOYSA-N
Route Signature
baf2a56c848a815549f5e6146e38ba2e688afbca613924457242dd972b86e172
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbztaq021exvddx5z67itv",
"signature": "baf2a56c848a815549f5e6146e38ba2e688afbca613924457242dd972b86e172",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbztaq021dxvddwihkkzsm",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-172/190",
"moleculeId": "jp6v1a1rhv2xpq8fzkd9w86e",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "jp6v1a1rhv2xpq8fzkd9w86e",
"inchikey": "IIXVIWOPXSWYOO-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc2c(s1)-c1c(c(C3CC3)nn1C1CCNCC1)CC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbztaq021fxvddn4t29200",
"routeId": "cmisbztaq021exvddx5z67itv",
"moleculeId": "jp6v1a1rhv2xpq8fzkd9w86e",
"parentId": null,
"reactionStepId": "jkkuttw5o7y9kzeu4dlbn9nw",
"isLeaf": false,
"molecule": {
"id": "jp6v1a1rhv2xpq8fzkd9w86e",
"inchikey": "IIXVIWOPXSWYOO-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc2c(s1)-c1c(c(C3CC3)nn1C1CCNCC1)CC2"
},
"reactionStep": {
"id": "jkkuttw5o7y9kzeu4dlbn9nw",
"reactionHash": "8ef81e03b99f1a2d7890d2f57ebe78cf5f4d0df5078896984620e29c774f3187",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztaq021gxvddeajk2uqx",
"routeId": "cmisbztaq021exvddx5z67itv",
"moleculeId": "i99vngohxln52ckzkbkgxe1b",
"parentId": "cmisbztaq021fxvddn4t29200",
"reactionStepId": "kbz8dt6yy8lyphmeyuq1glpk",
"isLeaf": false,
"molecule": {
"id": "i99vngohxln52ckzkbkgxe1b",
"inchikey": "KWWDWFPEBPAHPJ-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc2c(s1)C(=O)C(C(=O)C1CC1)CC2"
},
"reactionStep": {
"id": "kbz8dt6yy8lyphmeyuq1glpk",
"reactionHash": "5904410f9aa7cc6f4e13a4e218184c260979df10e732272b9e4e5f9bc6239e68",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztaq021ixvddxo0dhsc4",
"routeId": "cmisbztaq021exvddx5z67itv",
"moleculeId": "mnburyurhi9yglsadqux435j",
"parentId": "cmisbztaq021gxvddeajk2uqx",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "mnburyurhi9yglsadqux435j",
"inchikey": "VXXUKWLHWFFUNS-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc2c(s1)C(=O)CCC2"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbztaq021jxvddjwlpfeg8",
"routeId": "cmisbztaq021exvddx5z67itv",
"moleculeId": "dw3538p3yjiwmkb64a7qsn9t",
"parentId": "cmisbztaq021gxvddeajk2uqx",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dw3538p3yjiwmkb64a7qsn9t",
"inchikey": "BZHPGRUJLDABQI-UHFFFAOYSA-N",
"smiles": "O=C(C1CCCC1)n1ccnc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbztaq021hxvdde9acmgs2",
"routeId": "cmisbztaq021exvddx5z67itv",
"moleculeId": "v0osexjs0pj5bk8sn1dtwl6u",
"parentId": "cmisbztaq021fxvddn4t29200",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "v0osexjs0pj5bk8sn1dtwl6u",
"inchikey": "WCCDMVZNXNVVQM-UHFFFAOYSA-N",
"smiles": "NNC1CCNCC1"
},
"reactionStep": null,
"children": []
}
]
}
}