Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
FC(F)(F)Cn1ncnc1-c1cc2n(n1)-c1cc(C3CCNCC3)ccc1OCC2
InChiKey
OGJYNZYWHJMRKL-UHFFFAOYSA-N
Route Signature
c6e15f43c6160c3eaca7c971e11dffa2e5e5ac27742460e684defc869a3311a6
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzswl00buxvddivew6h3j",
"signature": "c6e15f43c6160c3eaca7c971e11dffa2e5e5ac27742460e684defc869a3311a6",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisbzswl00btxvddz6pqt4xn",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-029/190",
"moleculeId": "tnrsy3xpc1m1wrpbdf2lhcs6",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "tnrsy3xpc1m1wrpbdf2lhcs6",
"inchikey": "OGJYNZYWHJMRKL-UHFFFAOYSA-N",
"smiles": "FC(F)(F)Cn1ncnc1-c1cc2n(n1)-c1cc(C3CCNCC3)ccc1OCC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzswn00bvxvddshkasakl",
"routeId": "cmisbzswl00buxvddivew6h3j",
"moleculeId": "tnrsy3xpc1m1wrpbdf2lhcs6",
"parentId": null,
"reactionStepId": "j7dtel6oo0mjd3oi58pszqtb",
"isLeaf": false,
"molecule": {
"id": "tnrsy3xpc1m1wrpbdf2lhcs6",
"inchikey": "OGJYNZYWHJMRKL-UHFFFAOYSA-N",
"smiles": "FC(F)(F)Cn1ncnc1-c1cc2n(n1)-c1cc(C3CCNCC3)ccc1OCC2"
},
"reactionStep": {
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"reactionHash": "26bb724eef854034fb6e8f492148e52b4d2ccea8718025e06a02ff066254147b",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbzswl00buxvddivew6h3j",
"moleculeId": "fg2uqolrmosd055u429f2mcb",
"parentId": "cmisbzswn00bvxvddshkasakl",
"reactionStepId": "po3qsr0j2rk3w2y6gimrt5ju",
"isLeaf": false,
"molecule": {
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"inchikey": "SDUTXZZTPMZWBU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC=C(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1"
},
"reactionStep": {
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"reactionHash": "f2fa00b6c68afaf5a36975bffc6f685f8bdfa78c62b76440e4069967b13c53f9",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "pcshyh3jfontkkutkig7calg",
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"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": []
},
{
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"moleculeId": "fk8ihhs8e3p628t4npjmg1ov",
"parentId": "cmisbzswn00bwxvdd9v67vcsx",
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"isLeaf": false,
"molecule": {
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"inchikey": "YHZSRGUCGZCIIO-UHFFFAOYSA-N",
"smiles": "FC(F)(F)Cn1ncnc1-c1cc2n(n1)-c1cc(Br)ccc1OCC2"
},
"reactionStep": {
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"reactionHash": "92937606b3dd696da6aa464825695f93ce770241137fcf7c0ec8020ea6380dc3",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "w16z3o8ib573gakyx5ej0lvk",
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"reactionStepId": "xjj5q3qbks9b3710n5d1jij2",
"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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"template": null,
"metadata": "{}"
},
"children": [
{
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"isLeaf": true,
"molecule": {
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"smiles": "COC(OC)N(C)C"
},
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"children": []
},
{
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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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"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "rd652pfaou3bmnszumal2zf5",
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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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"reactionHash": "37f88d0f17aa4dabe806329f3f7d305240e2f58b3df86877a3546319e3c491ab",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzswo00c5xvdd6t2cchrh",
"routeId": "cmisbzswl00buxvddivew6h3j",
"moleculeId": "n23j9ejyc71snqvq8adeijcc",
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"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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"molecule": {
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"smiles": "C#CCCOc1ccc(Br)cc1N"
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"children": []
},
{
"id": "cmisbzswo00c7xvdd66v0iemo",
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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": "cmisbzswo00c8xvdd39b7ah42",
"routeId": "cmisbzswl00buxvddivew6h3j",
"moleculeId": "s969cstcq0vrqvl35fkdnroy",
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"molecule": {
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"inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-M",
"smiles": "O=N[O-]"
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}
]
}
]
},
{
"id": "cmisbzswo00c4xvdddzi6zg5a",
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"molecule": {
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"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
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}
]
}
]
},
{
"id": "cmisbzswn00c0xvddodnc7xxb",
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"moleculeId": "pc7ce5jpv2afmuafgfg0wtxv",
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"isLeaf": true,
"molecule": {
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"smiles": "NNCC(F)(F)F"
},
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"children": []
}
]
}
]
}
]
}
}