Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC/C=C/[C@H]1CC[C@H](C(C(=O)O)C(=O)O)CC1
InChiKey
YZMFVSLSJPXNIL-JAMNQJKOSA-N
Route Content Hash
5cfea3c79ece366d546b24f121f39eb7b313cb88030360195dbb39a0dc8c27c4
Route Signature
f840019debf889411eaaa0bb1f58ab66519bae4d6cad3750926ba076ec880ee3
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsvc007fxvddd9vxnxei",
"signature": "f840019debf889411eaaa0bb1f58ab66519bae4d6cad3750926ba076ec880ee3",
"contentHash": "5cfea3c79ece366d546b24f121f39eb7b313cb88030360195dbb39a0dc8c27c4",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisbzsvc007exvdd441n33sf",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-019/190",
"moleculeId": "i89gx07rwurt8m9eqed80d5b",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "i89gx07rwurt8m9eqed80d5b",
"inchikey": "YZMFVSLSJPXNIL-JAMNQJKOSA-N",
"smiles": "CCC/C=C/[C@H]1CC[C@H](C(C(=O)O)C(=O)O)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsvd007gxvddo31csdqw",
"routeId": "cmisbzsvc007fxvddd9vxnxei",
"moleculeId": "i89gx07rwurt8m9eqed80d5b",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "i89gx07rwurt8m9eqed80d5b",
"inchikey": "YZMFVSLSJPXNIL-JAMNQJKOSA-N",
"smiles": "CCC/C=C/[C@H]1CC[C@H](C(C(=O)O)C(=O)O)CC1"
},
"children": [
{
"id": "cmisbzsvd007hxvddyp7u1xra",
"routeId": "cmisbzsvc007fxvddd9vxnxei",
"moleculeId": "zizj5t2tdo28rxmpft5948me",
"parentId": "cmisbzsvd007gxvddo31csdqw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "zizj5t2tdo28rxmpft5948me",
"inchikey": "LIZPTYUNZZIFEC-NSNWMRLLSA-N",
"smiles": "CCC/C=C/[C@H]1CC[C@H](C(C#N)C(=O)OCC)CC1"
},
"children": [
{
"id": "cmisbzsve007kxvddmt73tkmz",
"routeId": "cmisbzsvc007fxvddd9vxnxei",
"moleculeId": "yimhth02tsevasw1aq4v2kf1",
"parentId": "cmisbzsvd007hxvddyp7u1xra",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "yimhth02tsevasw1aq4v2kf1",
"inchikey": "VWBLDWXMLOVDGK-UNGVOCDDSA-N",
"smiles": "CCC/C=C/C1CCC(=C(C#N)C(=O)OCC)CC1"
},
"children": [
{
"id": "cmisbzsve007lxvddvfmpbaif",
"routeId": "cmisbzsvc007fxvddd9vxnxei",
"moleculeId": "f0ja5irb8as2taly1mn1v1n7",
"parentId": "cmisbzsve007kxvddmt73tkmz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "f0ja5irb8as2taly1mn1v1n7",
"inchikey": "BTDUFFIVVRZWLJ-SNAWJCMRSA-N",
"smiles": "CCC/C=C/C1CCC(=O)CC1"
},
"children": [
{
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"routeId": "cmisbzsvc007fxvddd9vxnxei",
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"template": null,
"metadata": "{}",
"molecule": {
"id": "llb8vpuks9q16kirr6tkmlw6",
"inchikey": "PFMAHTFPRKOLNO-UHFFFAOYSA-N",
"smiles": "CCCC#CC1CCC2(CC1)OCCO2"
},
"children": [
{
"id": "cmisbzsve007oxvddevyye4vc",
"routeId": "cmisbzsvc007fxvddd9vxnxei",
"moleculeId": "endwlhfwjlelmhtmpelby8r2",
"parentId": "cmisbzsve007nxvdduu7j3bfv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "endwlhfwjlelmhtmpelby8r2",
"inchikey": "KLQRERRXSGHFPC-UHFFFAOYSA-N",
"smiles": "C#CC1CCC2(CC1)OCCO2"
},
"children": []
},
{
"id": "cmisbzsve007pxvddxtviruvo",
"routeId": "cmisbzsvc007fxvddd9vxnxei",
"moleculeId": "z5lh3rgoy391hor3rdi1afjh",
"parentId": "cmisbzsve007nxvdduu7j3bfv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z5lh3rgoy391hor3rdi1afjh",
"inchikey": "MZRVEZGGRBJDDB-UHFFFAOYSA-N",
"smiles": "[Li][CH2]CCC"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzsve007mxvddlw04usmk",
"routeId": "cmisbzsvc007fxvddd9vxnxei",
"moleculeId": "koiesb8fbuvdg3vcehy2qaba",
"parentId": "cmisbzsve007kxvddmt73tkmz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "ZIUSEGSNTOUIPT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC#N"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzsvd007ixvddzn9wwtzb",
"routeId": "cmisbzsvc007fxvddd9vxnxei",
"moleculeId": "i509yw5f6p415a6f7h630qex",
"parentId": "cmisbzsvd007gxvddo31csdqw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i509yw5f6p415a6f7h630qex",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"children": []
},
{
"id": "cmisbzsvd007jxvddi0ik9tgw",
"routeId": "cmisbzsvc007fxvddd9vxnxei",
"moleculeId": "fmut2ljgaenf72m21u0e6207",
"parentId": "cmisbzsvd007gxvddo31csdqw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fmut2ljgaenf72m21u0e6207",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-M",
"smiles": "[OH-]"
},
"children": []
}
]
}
}