Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CC=C(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1
InChiKey
SDUTXZZTPMZWBU-UHFFFAOYSA-N
Route Signature
acec4adb85a4b8efafb18297aca2d4f9e0bbd3a0bba83404b55fcd9c2665feaa
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt8e01ptxvddwbwsdubw",
"signature": "acec4adb85a4b8efafb18297aca2d4f9e0bbd3a0bba83404b55fcd9c2665feaa",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzt8e01psxvddv64cfol7",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-147/190",
"moleculeId": "fg2uqolrmosd055u429f2mcb",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "fg2uqolrmosd055u429f2mcb",
"inchikey": "SDUTXZZTPMZWBU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC=C(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt8e01puxvdd2xs1suwc",
"routeId": "cmisbzt8e01ptxvddwbwsdubw",
"moleculeId": "fg2uqolrmosd055u429f2mcb",
"parentId": null,
"reactionStepId": "po3qsr0j2rk3w2y6gimrt5ju",
"isLeaf": false,
"molecule": {
"id": "fg2uqolrmosd055u429f2mcb",
"inchikey": "SDUTXZZTPMZWBU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC=C(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1"
},
"reactionStep": {
"id": "po3qsr0j2rk3w2y6gimrt5ju",
"reactionHash": "f2fa00b6c68afaf5a36975bffc6f685f8bdfa78c62b76440e4069967b13c53f9",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbzt8e01ptxvddwbwsdubw",
"moleculeId": "pcshyh3jfontkkutkig7calg",
"parentId": "cmisbzt8e01puxvdd2xs1suwc",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "VVDCRJGWILREQH-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt8e01pwxvddefa5t7i3",
"routeId": "cmisbzt8e01ptxvddwbwsdubw",
"moleculeId": "fk8ihhs8e3p628t4npjmg1ov",
"parentId": "cmisbzt8e01puxvdd2xs1suwc",
"reactionStepId": "s0oeesjmwiwddk9viabno97e",
"isLeaf": false,
"molecule": {
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"inchikey": "YHZSRGUCGZCIIO-UHFFFAOYSA-N",
"smiles": "FC(F)(F)Cn1ncnc1-c1cc2n(n1)-c1cc(Br)ccc1OCC2"
},
"reactionStep": {
"id": "s0oeesjmwiwddk9viabno97e",
"reactionHash": "92937606b3dd696da6aa464825695f93ce770241137fcf7c0ec8020ea6380dc3",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "w16z3o8ib573gakyx5ej0lvk",
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"isLeaf": false,
"molecule": {
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"inchikey": "JRQZWYLFEYSGSS-UHFFFAOYSA-N",
"smiles": "CN(C)C=NC(=O)c1cc2n(n1)-c1cc(Br)ccc1OCC2"
},
"reactionStep": {
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"reactionHash": "55169383c4c709187c41e33420f3d8666239aa283f3a797d9d4481e2161e9a97",
"template": null,
"metadata": "{}"
},
"children": [
{
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"isLeaf": true,
"molecule": {
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"inchikey": "ZSXGLVDWWRXATF-UHFFFAOYSA-N",
"smiles": "COC(OC)N(C)C"
},
"reactionStep": null,
"children": []
},
{
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"routeId": "cmisbzt8e01ptxvddwbwsdubw",
"moleculeId": "opwfuzfeow9n4znxmq5uwoy9",
"parentId": "cmisbzt8e01pxxvddfjmt0mnj",
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"isLeaf": false,
"molecule": {
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"inchikey": "BSEKIJFDFBKQKI-UHFFFAOYSA-N",
"smiles": "NC(=O)c1cc2n(n1)-c1cc(Br)ccc1OCC2"
},
"reactionStep": {
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"reactionHash": "e847a412ee7ac099b7de4ac03e08b8bc93fe2d7fb8fce632387a098acb09e4b7",
"template": null,
"metadata": "{}"
},
"children": [
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"isLeaf": false,
"molecule": {
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"inchikey": "IJAFKBXAAJQNTN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2n(n1)-c1cc(Br)ccc1OCC2"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
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"children": [
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"reactionStepId": "ljhzmp9my3mv6bom8jak7fim",
"isLeaf": false,
"molecule": {
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"inchikey": "DZINHAVUWFWUHQ-UHFFFAOYSA-N",
"smiles": "C#CCCOc1ccc(Br)cc1NN=C(Cl)C(=O)OCC"
},
"reactionStep": {
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"reactionHash": "a4ba79f74a4e0e5ab7b02d2f72ad00c247b001f76a7dece43091360fc129f004",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "ypu3l38v55teeb0d3vuygvxm",
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"isLeaf": true,
"molecule": {
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"inchikey": "LKCPJWGMAIRBJV-UHFFFAOYSA-N",
"smiles": "C#CCCOc1ccc(Br)cc1N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt8f01q5xvdd92c3uvhb",
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"moleculeId": "x4az15810rdumrr9oldipvd2",
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"isLeaf": true,
"molecule": {
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"inchikey": "RDULEYWUGKOCMR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Cl)C(C)=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt8f01q6xvddk1fulnkt",
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"molecule": {
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"inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-M",
"smiles": "O=N[O-]"
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"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzt8f01q2xvddxwmug5fb",
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"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzt8f01q0xvdd57y11ekj",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
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]
}
]
},
{
"id": "cmisbzt8f01pyxvdd78usrkxi",
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"molecule": {
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"smiles": "NNCC(F)(F)F"
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"children": []
}
]
}
]
}
}