Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)[C@H]1CCOC[C@H]1c1ccc(I)cc1
InChiKey
HNMBLEOGMKDGJU-QWRGUYRKSA-N
Route Signature
eb7a2422a4bac17d39823da7417e470093ba66a386d201a9ec6a35f40bf65b26
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt5n01cfxvdd24tmtc1r",
"signature": "eb7a2422a4bac17d39823da7417e470093ba66a386d201a9ec6a35f40bf65b26",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisbzt5m01cexvddi1jf2bqk",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-115/190",
"moleculeId": "maqt4oscnza9hc7waiy1vwed",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "maqt4oscnza9hc7waiy1vwed",
"inchikey": "HNMBLEOGMKDGJU-QWRGUYRKSA-N",
"smiles": "O=C(O)[C@H]1CCOC[C@H]1c1ccc(I)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt5n01cgxvddf2a7ec6o",
"routeId": "cmisbzt5n01cfxvdd24tmtc1r",
"moleculeId": "maqt4oscnza9hc7waiy1vwed",
"parentId": null,
"reactionStepId": "z2ik9lcvpbz1kad7hcj6jx3s",
"isLeaf": false,
"molecule": {
"id": "maqt4oscnza9hc7waiy1vwed",
"inchikey": "HNMBLEOGMKDGJU-QWRGUYRKSA-N",
"smiles": "O=C(O)[C@H]1CCOC[C@H]1c1ccc(I)cc1"
},
"reactionStep": {
"id": "z2ik9lcvpbz1kad7hcj6jx3s",
"reactionHash": "7995455f7c41f6f46f3e839553f170677f01735ef22c6f1273fb878f57c22b42",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5n01chxvdd23d2a21j",
"routeId": "cmisbzt5n01cfxvdd24tmtc1r",
"moleculeId": "gxj3l181lfgyb10s08xaawl8",
"parentId": "cmisbzt5n01cgxvddf2a7ec6o",
"reactionStepId": "nmp6w6mfyif3tzahhqtifb2k",
"isLeaf": false,
"molecule": {
"id": "gxj3l181lfgyb10s08xaawl8",
"inchikey": "ZBFGAUDIRTYLKG-STQMWFEESA-N",
"smiles": "CCOC(=O)[C@H]1CCOC[C@H]1c1ccc(I)cc1"
},
"reactionStep": {
"id": "nmp6w6mfyif3tzahhqtifb2k",
"reactionHash": "c00cafb21f2a9262c3df03cbb5c9d5c49846688f9826199e331e2c5eaa614550",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5n01cixvddgrjn4oxj",
"routeId": "cmisbzt5n01cfxvdd24tmtc1r",
"moleculeId": "uir82kbk5bmo139xzhe3yr1e",
"parentId": "cmisbzt5n01chxvdd23d2a21j",
"reactionStepId": "yaojpjan5zcah035eamhd1xz",
"isLeaf": false,
"molecule": {
"id": "uir82kbk5bmo139xzhe3yr1e",
"inchikey": "MCWSGEBZGKTYRQ-STQMWFEESA-N",
"smiles": "CCOC(=O)[C@H]1CCOC[C@H]1c1ccccc1"
},
"reactionStep": {
"id": "yaojpjan5zcah035eamhd1xz",
"reactionHash": "0def2a14ec4df9ea38f60b6524bbafdf94eb3f8483de10cdb732e253d4f7931c",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5n01ckxvddq14vy1tj",
"routeId": "cmisbzt5n01cfxvdd24tmtc1r",
"moleculeId": "r5oe1hhxopit3mb2c3ze7dxe",
"parentId": "cmisbzt5n01cixvddgrjn4oxj",
"reactionStepId": "p296uh4oqlsa22ikyqz8wg49",
"isLeaf": false,
"molecule": {
"id": "r5oe1hhxopit3mb2c3ze7dxe",
"inchikey": "AKONBNUDUBUBTJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1=C(c2ccccc2)COCC1"
},
"reactionStep": {
"id": "p296uh4oqlsa22ikyqz8wg49",
"reactionHash": "19bf05e38681ab0fdd02b94b245523e4ff83ace8993602017ad6c5eee0f23ff3",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5n01clxvddav9thnqm",
"routeId": "cmisbzt5n01cfxvdd24tmtc1r",
"moleculeId": "kg52p2ytgt4udch91higjmtt",
"parentId": "cmisbzt5n01ckxvddq14vy1tj",
"reactionStepId": "w9oija63g2aav723bwpux7n9",
"isLeaf": false,
"molecule": {
"id": "kg52p2ytgt4udch91higjmtt",
"inchikey": "OOCYQBMRECEIPZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)COCC1"
},
"reactionStep": {
"id": "w9oija63g2aav723bwpux7n9",
"reactionHash": "9584c2942cd94e62f12e395d187c1688459e4543188f0eb638de76ff406bd5b2",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5o01cnxvddzewh084g",
"routeId": "cmisbzt5n01cfxvdd24tmtc1r",
"moleculeId": "iueadp7rodr1t68lshwytjmv",
"parentId": "cmisbzt5n01clxvddav9thnqm",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "iueadp7rodr1t68lshwytjmv",
"inchikey": "APAWJCZGOJKZPB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCOCC1=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt5o01coxvdd59bo1yvo",
"routeId": "cmisbzt5n01cfxvdd24tmtc1r",
"moleculeId": "r68q4ypbohmc4t9xoycb0kfq",
"parentId": "cmisbzt5n01clxvddav9thnqm",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "r68q4ypbohmc4t9xoycb0kfq",
"inchikey": "WJKHJLXJJJATHN-UHFFFAOYSA-N",
"smiles": "O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt5o01cmxvddk9x20azp",
"routeId": "cmisbzt5n01cfxvdd24tmtc1r",
"moleculeId": "wyu0ac67w7zr1yrh8gd7rvdj",
"parentId": "cmisbzt5n01ckxvddq14vy1tj",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wyu0ac67w7zr1yrh8gd7rvdj",
"inchikey": "HXITXNWTGFUOAU-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzt5n01cjxvdd5q96a00k",
"routeId": "cmisbzt5n01cfxvdd24tmtc1r",
"moleculeId": "gkvqm2udztwmuiyjauzevjko",
"parentId": "cmisbzt5n01chxvdd23d2a21j",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "gkvqm2udztwmuiyjauzevjko",
"inchikey": "PTYWDKBPJYCXDN-UHFFFAOYSA-N",
"smiles": "[O-][I+2]([O-])[O-]"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}