Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc2c(Oc3cc(C)c(C)nc3-c3cccc(C)n3)ccnc2cc1OCCNCCO
InChiKey
WGABASAHBNZCHU-UHFFFAOYSA-N
Route Signature
b43ad2e345a5958bf35ab4565cead4ecc69e5dda9f2d624719382a51dedc5e28
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt6801f2xvdd1v2n3hnq",
"signature": "b43ad2e345a5958bf35ab4565cead4ecc69e5dda9f2d624719382a51dedc5e28",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisbzt6801f1xvdd2qhj2spa",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-121/190",
"moleculeId": "kjvyzgaqd5qlyidq3gewkx4t",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "kjvyzgaqd5qlyidq3gewkx4t",
"inchikey": "WGABASAHBNZCHU-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Oc3cc(C)c(C)nc3-c3cccc(C)n3)ccnc2cc1OCCNCCO"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt6901f3xvddkp097ol7",
"routeId": "cmisbzt6801f2xvdd1v2n3hnq",
"moleculeId": "kjvyzgaqd5qlyidq3gewkx4t",
"parentId": null,
"reactionStepId": "u3a50jdmilxh32yfvy7dtdcd",
"isLeaf": false,
"molecule": {
"id": "kjvyzgaqd5qlyidq3gewkx4t",
"inchikey": "WGABASAHBNZCHU-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Oc3cc(C)c(C)nc3-c3cccc(C)n3)ccnc2cc1OCCNCCO"
},
"reactionStep": {
"id": "u3a50jdmilxh32yfvy7dtdcd",
"reactionHash": "9a4fbb9c2778333be38978c3b4f111ded16e22383deb18e4dbe6a73b1aa0c182",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbzt6801f2xvdd1v2n3hnq",
"moleculeId": "uta5kh3ybtjgokffwoxsdwuw",
"parentId": "cmisbzt6901f3xvddkp097ol7",
"reactionStepId": "df1kj5ndc4rewsrilnczfs9z",
"isLeaf": false,
"molecule": {
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"inchikey": "CMQLUJIGCDEANT-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Oc3cc(C)c(C)nc3-c3cccc(C)n3)ccnc2cc1OCCCl"
},
"reactionStep": {
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"reactionHash": "24ad87f38f3d8b80ec22c6ec24156e7a688353f370ea9e895cc1330be984b1e0",
"template": null,
"metadata": "{}"
},
"children": [
{
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"isLeaf": false,
"molecule": {
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"inchikey": "VHKMFXQUOPOWJT-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Oc3cc(C)c(C)nc3-c3cccc(C)n3)ccnc2cc1O"
},
"reactionStep": {
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"reactionHash": "0904fbe460c93f008caad163f74c502ad9693bf009029fce859d7cf56a9da577",
"template": null,
"metadata": "{}"
},
"children": [
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"isLeaf": false,
"molecule": {
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"inchikey": "MFALZANRURAUOO-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Oc3cc(C)c(C)nc3-c3cccc(C)n3)ccnc2cc1OCc1ccccc1"
},
"reactionStep": {
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"reactionHash": "73d8fe718a4e8a99426580a64edfbcb632d4113de7d769a55c59db0a7bef1d9b",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "uqa4co0a8qk6gnwrhka46102",
"parentId": "cmisbzt6a01f8xvddfpw7l0tc",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "SYKLZPMKNBDEOF-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Cl)ccnc2cc1OCc1ccccc1"
},
"reactionStep": null,
"children": []
},
{
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"isLeaf": false,
"molecule": {
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"inchikey": "HYHVPNAAAJQYHD-UHFFFAOYSA-N",
"smiles": "Cc1cccc(-c2nc(C)c(C)cc2O)n1"
},
"reactionStep": {
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"reactionHash": "2bdbd4d88509bbd58edae34d8de9f5abe3867a6dbf287fe8ac3438ad8ad73426",
"template": null,
"metadata": "{}"
},
"children": [
{
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"isLeaf": false,
"molecule": {
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"inchikey": "QNMBZTDXJIXPSL-UHFFFAOYSA-N",
"smiles": "Cc1cccc(C(=O)c2cc(C)c(C)o2)n1"
},
"reactionStep": {
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"reactionHash": "fc27aca54b36e3a38dad8fce30f2fae9c2889d2b0b69e9c1b80ba1138c753fc3",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "aeggacj4meuew63qgrjz8s9o",
"parentId": "cmisbzt6a01fbxvdd6e1axj88",
"reactionStepId": "cf90nbby5rpvoo35lv37d8c5",
"isLeaf": false,
"molecule": {
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"inchikey": "YXEQWWMPAUXHMT-UHFFFAOYSA-N",
"smiles": "Cc1cccc(C(O)c2cc(C)c(C)o2)n1"
},
"reactionStep": {
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"reactionHash": "4510d1675b2c64d9e0eba8ee27c561da3167329ca7c09ef066ecf459bb7a024e",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "v3cdy2fzeftr6tj8tx6jidux",
"parentId": "cmisbzt6b01fdxvddm24wkfmg",
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"isLeaf": true,
"molecule": {
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"inchikey": "JPTPEPVCVXGNJM-UHFFFAOYSA-N",
"smiles": "Cc1cc(C=O)oc1C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt6b01ffxvddvphgrmlm",
"routeId": "cmisbzt6801f2xvdd1v2n3hnq",
"moleculeId": "of3b59lxvhwrxiwv9twpax59",
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"isLeaf": true,
"molecule": {
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"inchikey": "SOHDPICLICFSOP-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Br)n1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzt6b01fcxvddyu7kqei9",
"routeId": "cmisbzt6801f2xvdd1v2n3hnq",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzt6a01faxvdd30r3dahc",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "cmisbzt6a01f7xvddk62i4hkj",
"routeId": "cmisbzt6801f2xvdd1v2n3hnq",
"moleculeId": "j2sibicoqviffmh6o0n44njy",
"parentId": "cmisbzt6a01f4xvddbm9km9cx",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "IBYHHJPAARCAIE-UHFFFAOYSA-N",
"smiles": "ClCCBr"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt6a01f5xvdd08gqjpq0",
"routeId": "cmisbzt6801f2xvdd1v2n3hnq",
"moleculeId": "mn102833saijgdswg8odj3s2",
"parentId": "cmisbzt6901f3xvddkp097ol7",
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"isLeaf": true,
"molecule": {
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"inchikey": "HZAXFHJVJLSVMW-UHFFFAOYSA-N",
"smiles": "NCCO"
},
"reactionStep": null,
"children": []
}
]
}
}