Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1=NC2(N=C1N)c1cc(-c3cc(F)cc(C#N)c3)ccc1CCC21CC1
InChiKey
MAUWSMJVVWTKNC-UHFFFAOYSA-N
Route Signature
29d56cf69d7c000a02453845f6124fae17ee2b6d5e96065d05ba813f506d8ed2
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt3e012vxvddmjjjyk4m",
"signature": "29d56cf69d7c000a02453845f6124fae17ee2b6d5e96065d05ba813f506d8ed2",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzt3e012uxvdd9w39163x",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-092/190",
"moleculeId": "jv7nbm6tnlheek36cewhacea",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "jv7nbm6tnlheek36cewhacea",
"inchikey": "MAUWSMJVVWTKNC-UHFFFAOYSA-N",
"smiles": "CC1=NC2(N=C1N)c1cc(-c3cc(F)cc(C#N)c3)ccc1CCC21CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt3f012wxvddcdcprxac",
"routeId": "cmisbzt3e012vxvddmjjjyk4m",
"moleculeId": "jv7nbm6tnlheek36cewhacea",
"parentId": null,
"reactionStepId": "r2q4l53hzyrpcu6jqnonhmj3",
"isLeaf": false,
"molecule": {
"id": "jv7nbm6tnlheek36cewhacea",
"inchikey": "MAUWSMJVVWTKNC-UHFFFAOYSA-N",
"smiles": "CC1=NC2(N=C1N)c1cc(-c3cc(F)cc(C#N)c3)ccc1CCC21CC1"
},
"reactionStep": {
"id": "r2q4l53hzyrpcu6jqnonhmj3",
"reactionHash": "e9d19c7bbec255c97525700d3df25590d0aa39e26353a57cbbd67783a1c18964",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt3f012xxvddlt9jz6oe",
"routeId": "cmisbzt3e012vxvddmjjjyk4m",
"moleculeId": "ga8l95gifhqowqiyjti223m4",
"parentId": "cmisbzt3f012wxvddcdcprxac",
"reactionStepId": "k1hihqm3yajm015kfgrm9i9q",
"isLeaf": false,
"molecule": {
"id": "ga8l95gifhqowqiyjti223m4",
"inchikey": "HULILYYJZNMORD-UHFFFAOYSA-N",
"smiles": "CC1=NC2(N=C1N)c1cc(Br)ccc1CCC21CC1"
},
"reactionStep": {
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"reactionHash": "f86cf1696be86ab30a6ab3f1577058eb3fae3e0e2d82d7aa6cca99bf28ce3f87",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbzt3e012vxvddmjjjyk4m",
"moleculeId": "va1inuxenfim8zdus1ln7aqi",
"parentId": "cmisbzt3f012xxvddlt9jz6oe",
"reactionStepId": "yvfnuj3vf4dee8t9lywoz65u",
"isLeaf": false,
"molecule": {
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"inchikey": "DLTWMCRUNDJDRX-UHFFFAOYSA-N",
"smiles": "CC1=NC2(NC1=S)c1cc(Br)ccc1CCC21CC1"
},
"reactionStep": {
"id": "yvfnuj3vf4dee8t9lywoz65u",
"reactionHash": "89de38d555ce79ca800ebe5bd337cfc67a5b20f26fb1eba26b35998917ce50fd",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "xae8qfpsjfkvcdm68rlay4wo",
"parentId": "cmisbzt3f012zxvdde6pij57f",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "CUDPUYMADCMXBY-UHFFFAOYSA-N",
"smiles": "CC(=O)C(N)=S"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt3g0132xvdd31ksodax",
"routeId": "cmisbzt3e012vxvddmjjjyk4m",
"moleculeId": "x7iw883hb6n7h00ywjfxjfgg",
"parentId": "cmisbzt3f012zxvdde6pij57f",
"reactionStepId": "x3v18e7x69v9qj9oyr1jo28n",
"isLeaf": false,
"molecule": {
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"inchikey": "AZYUUFGFXBLLIJ-UHFFFAOYSA-N",
"smiles": "N=C1c2cc(Br)ccc2CCC12CC2"
},
"reactionStep": {
"id": "x3v18e7x69v9qj9oyr1jo28n",
"reactionHash": "5f28b26d5eeff331bed00e147710a52031f0f3dde69087bb9289cad4b7602085",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbzt3e012vxvddmjjjyk4m",
"moleculeId": "cm51cw5ixolfb1ucbiiigfml",
"parentId": "cmisbzt3g0132xvdd31ksodax",
"reactionStepId": "jsmzvfxaffteiubnalz44fks",
"isLeaf": false,
"molecule": {
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"inchikey": "CGSAOKSPYHKUMF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)S(=O)N=C1c2cc(Br)ccc2CCC12CC2"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
},
"children": [
{
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"isLeaf": true,
"molecule": {
"id": "bifw877w9wv87oszxuuygwhi",
"inchikey": "CESUXLKAADQNTB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)S(N)=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt3g0135xvddp0f74pfn",
"routeId": "cmisbzt3e012vxvddmjjjyk4m",
"moleculeId": "mkvoel5su1vgxmshkx16keo6",
"parentId": "cmisbzt3g0133xvddcdv7rze4",
"reactionStepId": "hfoy51ky97yr8834afwlgnve",
"isLeaf": false,
"molecule": {
"id": "mkvoel5su1vgxmshkx16keo6",
"inchikey": "KDOPYRKYIJAUHU-UHFFFAOYSA-N",
"smiles": "O=C1c2cc(Br)ccc2CCC12CC2"
},
"reactionStep": {
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"reactionHash": "204944df5deba970bc65617408425efdc970b2636c081343d373fc053895564f",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt3g0136xvdd50e04od3",
"routeId": "cmisbzt3e012vxvddmjjjyk4m",
"moleculeId": "uq619hl684ms8u5832k9dgoj",
"parentId": "cmisbzt3g0135xvddp0f74pfn",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "uq619hl684ms8u5832k9dgoj",
"inchikey": "BGQZPMCUWZITCU-UHFFFAOYSA-N",
"smiles": "C[S+](C)CCCl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt3g0137xvddaj7t7yfj",
"routeId": "cmisbzt3e012vxvddmjjjyk4m",
"moleculeId": "bl7hlsnn6ksuwt5nbqr5716m",
"parentId": "cmisbzt3g0135xvddp0f74pfn",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bl7hlsnn6ksuwt5nbqr5716m",
"inchikey": "YGVDCGFUUUJCDF-UHFFFAOYSA-N",
"smiles": "O=C1CCCc2ccc(Br)cc21"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "cmisbzt3f0130xvddsy547rw6",
"routeId": "cmisbzt3e012vxvddmjjjyk4m",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzt3f012xxvddlt9jz6oe",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt3f012yxvddv0ga6jel",
"routeId": "cmisbzt3e012vxvddmjjjyk4m",
"moleculeId": "ras082saoco0dhpv3auhz15v",
"parentId": "cmisbzt3f012wxvddcdcprxac",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ras082saoco0dhpv3auhz15v",
"inchikey": "DLYWCECHXBOCAS-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(F)cc(B(O)O)c1"
},
"reactionStep": null,
"children": []
}
]
}
}