Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N[C@H]1CC[C@H]1c1ccc(Cl)cc1
InChiKey
MJUJWUOZNWNHNR-UWVGGRQHSA-N
Route Signature
6d491fcdd607d3122f3692b37a3359f6ecf92a447449dc01e233711e9558d22f
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzstx0043xvddrtrjj2b0",
"signature": "6d491fcdd607d3122f3692b37a3359f6ecf92a447449dc01e233711e9558d22f",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbzstx0042xvddh14nhbxc",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-009/190",
"moleculeId": "gbeljkmiy70ot049c9zl3gpp",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "gbeljkmiy70ot049c9zl3gpp",
"inchikey": "MJUJWUOZNWNHNR-UWVGGRQHSA-N",
"smiles": "N[C@H]1CC[C@H]1c1ccc(Cl)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsty0044xvddstdlqzhw",
"routeId": "cmisbzstx0043xvddrtrjj2b0",
"moleculeId": "gbeljkmiy70ot049c9zl3gpp",
"parentId": null,
"reactionStepId": "tie5m94acf2iok1k3rt0wti0",
"isLeaf": false,
"molecule": {
"id": "gbeljkmiy70ot049c9zl3gpp",
"inchikey": "MJUJWUOZNWNHNR-UWVGGRQHSA-N",
"smiles": "N[C@H]1CC[C@H]1c1ccc(Cl)cc1"
},
"reactionStep": {
"id": "tie5m94acf2iok1k3rt0wti0",
"reactionHash": "96e11c372a3b1c004c46d49911dda3e046b24482bfaf83ff2329089ec196bbe2",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsty0045xvddp4vvvzs8",
"routeId": "cmisbzstx0043xvddrtrjj2b0",
"moleculeId": "uyflgsivq3pjej57c7nh0ugr",
"parentId": "cmisbzsty0044xvddstdlqzhw",
"reactionStepId": "y70kwhkaasr4dswokn2b4sll",
"isLeaf": false,
"molecule": {
"id": "uyflgsivq3pjej57c7nh0ugr",
"inchikey": "JCPHZBKXKOWFSK-RYUDHWBXSA-N",
"smiles": "CC(=O)N[C@H]1CC[C@H]1c1ccc(Cl)cc1"
},
"reactionStep": {
"id": "y70kwhkaasr4dswokn2b4sll",
"reactionHash": "f119b142b71653b8a5e63321d7709344fe5c0f8952c1b486c7443c125007f0c8",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsty0046xvddo9is28my",
"routeId": "cmisbzstx0043xvddrtrjj2b0",
"moleculeId": "xbrykrhsn50e6v1yzrjcgzs0",
"parentId": "cmisbzsty0045xvddp4vvvzs8",
"reactionStepId": "iejki54iijt4ypercdlafmqd",
"isLeaf": false,
"molecule": {
"id": "xbrykrhsn50e6v1yzrjcgzs0",
"inchikey": "AZHVNJUHQBYNAE-UHFFFAOYSA-N",
"smiles": "CC(=O)NC1=C(c2ccc(Cl)cc2)CC1"
},
"reactionStep": {
"id": "iejki54iijt4ypercdlafmqd",
"reactionHash": "e7ec2f28508be0e25327097a8692d32d831998b07503566ddf53b6222159c839",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzstz0047xvdd8n6egl6n",
"routeId": "cmisbzstx0043xvddrtrjj2b0",
"moleculeId": "qj1vh7v8itk7nfwcsp5b823n",
"parentId": "cmisbzsty0046xvddo9is28my",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "qj1vh7v8itk7nfwcsp5b823n",
"inchikey": "DLFVBJFMPXGRIB-UHFFFAOYSA-N",
"smiles": "CC(N)=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzstz0048xvddh88fa2y1",
"routeId": "cmisbzstx0043xvddrtrjj2b0",
"moleculeId": "zspriw7c5uddibi7l81yrqvf",
"parentId": "cmisbzsty0046xvddo9is28my",
"reactionStepId": "btsth4jfck6ob0zidg09ibn2",
"isLeaf": false,
"molecule": {
"id": "zspriw7c5uddibi7l81yrqvf",
"inchikey": "UTFRILQDTLDKHQ-UHFFFAOYSA-N",
"smiles": "O=C1CCC1c1ccc(Cl)cc1"
},
"reactionStep": {
"id": "btsth4jfck6ob0zidg09ibn2",
"reactionHash": "bd4eeeeed8ac691ccc7c4f2d01f38721e646066a791422a4aa6eabe8aede92b3",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzstz0049xvddwc0hsgtd",
"routeId": "cmisbzstx0043xvddrtrjj2b0",
"moleculeId": "rbgn69rl0ch1fv2ktqf5n52y",
"parentId": "cmisbzstz0048xvddh88fa2y1",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "rbgn69rl0ch1fv2ktqf5n52y",
"inchikey": "SDTMFDGELKWGFT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[O-]"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzstz004axvdd01zuapws",
"routeId": "cmisbzstx0043xvddrtrjj2b0",
"moleculeId": "cv3xivhr0k5akoebqfuhhthf",
"parentId": "cmisbzstz0048xvddh88fa2y1",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "cv3xivhr0k5akoebqfuhhthf",
"inchikey": "AVPYQKSLYISFPO-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(Cl)cc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzstz004bxvdd42f26w44",
"routeId": "cmisbzstx0043xvddrtrjj2b0",
"moleculeId": "by3gdk536s0dlxbc2kmh1nc7",
"parentId": "cmisbzstz0048xvddh88fa2y1",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "by3gdk536s0dlxbc2kmh1nc7",
"inchikey": "VLBAODADJZKAEV-UHFFFAOYSA-N",
"smiles": "c1ccc([S+](c2ccccc2)C2CC2)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}