Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Oc1ccc2c3c(ccc2c1)Cc1ccccc1OC3c1ccc(OCCN2CCCCC2)cc1
InChiKey
NTNZFSOMJVOEQO-UHFFFAOYSA-N
Route Signature
08e91488c342149f4b99391dec6e0d60234909fc3919979a5b3d05ccfc47c2ae
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzszt00odxvdd0m7dmveu",
"signature": "08e91488c342149f4b99391dec6e0d60234909fc3919979a5b3d05ccfc47c2ae",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzszs00ocxvddaizlvn0g",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-057/190",
"moleculeId": "vaw6hv5e0d3jh7l7xwaw4atg",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "vaw6hv5e0d3jh7l7xwaw4atg",
"inchikey": "NTNZFSOMJVOEQO-UHFFFAOYSA-N",
"smiles": "Oc1ccc2c3c(ccc2c1)Cc1ccccc1OC3c1ccc(OCCN2CCCCC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzszu00oexvddmtjnoh71",
"routeId": "cmisbzszt00odxvdd0m7dmveu",
"moleculeId": "vaw6hv5e0d3jh7l7xwaw4atg",
"parentId": null,
"reactionStepId": "jo4n01uwm96kp5ywjbuhpzgq",
"isLeaf": false,
"molecule": {
"id": "vaw6hv5e0d3jh7l7xwaw4atg",
"inchikey": "NTNZFSOMJVOEQO-UHFFFAOYSA-N",
"smiles": "Oc1ccc2c3c(ccc2c1)Cc1ccccc1OC3c1ccc(OCCN2CCCCC2)cc1"
},
"reactionStep": {
"id": "jo4n01uwm96kp5ywjbuhpzgq",
"reactionHash": "757d151613b8b54d819f6940f1491a3dab3ea9922832075251da5a854cbddf25",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzszu00ofxvddxlmuybvg",
"routeId": "cmisbzszt00odxvdd0m7dmveu",
"moleculeId": "medh0ob79w2ws46eon2c8a6q",
"parentId": "cmisbzszu00oexvddmtjnoh71",
"reactionStepId": "z8hqoec9snfb9ppw4a7gtbjs",
"isLeaf": false,
"molecule": {
"id": "medh0ob79w2ws46eon2c8a6q",
"inchikey": "GQRGGNLYJUOFHS-UHFFFAOYSA-N",
"smiles": "Oc1ccc2c(C(O)c3ccc(OCCN4CCCCC4)cc3)c(Cc3ccccc3O)ccc2c1"
},
"reactionStep": {
"id": "z8hqoec9snfb9ppw4a7gtbjs",
"reactionHash": "76b7090f4bd6f5307cfbcf0c0639538fe0bb5cd7eb8c135ade9f48c988973ea7",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzszu00ogxvddvk723ywd",
"routeId": "cmisbzszt00odxvdd0m7dmveu",
"moleculeId": "cf0nuxjz0spv69ked4flca26",
"parentId": "cmisbzszu00ofxvddxlmuybvg",
"reactionStepId": "obajsnc8mfpeojhugk0qmdmr",
"isLeaf": false,
"molecule": {
"id": "cf0nuxjz0spv69ked4flca26",
"inchikey": "IIPDONMFNPBYEQ-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(Cc2ccccc2O)ccc2cc(O)ccc12"
},
"reactionStep": {
"id": "obajsnc8mfpeojhugk0qmdmr",
"reactionHash": "d23123b065a7cecb87b90e59e6305f0aabc0d181575b4b7d57d409e0b6e858aa",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbzszt00odxvdd0m7dmveu",
"moleculeId": "epnnbfz3273x6aw9ydlhd7nf",
"parentId": "cmisbzszu00ogxvddvk723ywd",
"reactionStepId": "tib0l3kby1j3jz4gao5owq1e",
"isLeaf": false,
"molecule": {
"id": "epnnbfz3273x6aw9ydlhd7nf",
"inchikey": "DUTPWKNJFBHIRJ-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(Cc3ccccc3OC)ccc2c1"
},
"reactionStep": {
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"reactionHash": "ac7e900790964dda9f5ef19724bf41c4ba9e18038932206a877923e3257a6de6",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbzszt00odxvdd0m7dmveu",
"moleculeId": "tjl0km4kpkniprtsshkl5h1o",
"parentId": "cmisbzszu00ohxvddklp08ii3",
"reactionStepId": "md4e65rxc86j8tpgagy6o1wu",
"isLeaf": false,
"molecule": {
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"inchikey": "NRYGAMONUCJCGF-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(OS(=O)(=O)C(F)(F)F)ccc2c1"
},
"reactionStep": {
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"reactionHash": "546bdf3d081ffa355be7ba93ef01be01f9dbae61448f4eecd450153f67135a46",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "zfrvk7jdvbubaz84su76ucmw",
"parentId": "cmisbzszu00oixvdd39kjfios",
"reactionStepId": "jlmazbrc4tvhzrm9nu0v53pe",
"isLeaf": false,
"molecule": {
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"inchikey": "USYODWQBJGRLLF-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(O)ccc2c1"
},
"reactionStep": {
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"reactionHash": "8728814d1b011ad85508a90d0c0fa07c715e2751b06017db857f3c19012570be",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbzszt00odxvdd0m7dmveu",
"moleculeId": "b3ipweq7wcif5j21vz1r1lr5",
"parentId": "cmisbzszv00okxvdd13wmf97z",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "b3ipweq7wcif5j21vz1r1lr5",
"inchikey": "AHKDVDYNDXGFPP-UHFFFAOYSA-N",
"smiles": "COc1ccc2cc(OC)ccc2c1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzszv00onxvddmhwsa1c3",
"routeId": "cmisbzszt00odxvdd0m7dmveu",
"moleculeId": "b8py5m1gmrwict6s49wb8c9u",
"parentId": "cmisbzszv00okxvdd13wmf97z",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "b8py5m1gmrwict6s49wb8c9u",
"inchikey": "QGKJLTUHTANSOU-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccc(OCCN2CCCCC2)cc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzszv00olxvddxswfver2",
"routeId": "cmisbzszt00odxvdd0m7dmveu",
"moleculeId": "zlkuevurweh0or7jebpvlqtz",
"parentId": "cmisbzszu00oixvdd39kjfios",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zlkuevurweh0or7jebpvlqtz",
"inchikey": "GRGCWBWNLSTIEN-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)C(F)(F)F"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzszu00ojxvddou7gp6h4",
"routeId": "cmisbzszt00odxvdd0m7dmveu",
"moleculeId": "w5p6qcsuzg1a1xatfuax6jsg",
"parentId": "cmisbzszu00ohxvddklp08ii3",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "w5p6qcsuzg1a1xatfuax6jsg",
"inchikey": "QKYIGHFPUPOVOE-UHFFFAOYSA-N",
"smiles": "COc1ccccc1[CH2][Zn+]"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}