Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1=NC2(N=C1N)c1cc(-c3cc(Cl)cc(C#N)c3)ccc1CCC21CC1
InChiKey
PKBFNKHRNBOEGL-UHFFFAOYSA-N
Route Signature
20b702cca93a6279108e24572b0fa4c616cf4d43675f53f4cc74a55f109ddc11
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt51019wxvddg8q920kq",
"signature": "20b702cca93a6279108e24572b0fa4c616cf4d43675f53f4cc74a55f109ddc11",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzt51019vxvdd4rhaar8x",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-108/190",
"moleculeId": "t7f2n3t6hvdgabhou6l4yrgc",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "t7f2n3t6hvdgabhou6l4yrgc",
"inchikey": "PKBFNKHRNBOEGL-UHFFFAOYSA-N",
"smiles": "CC1=NC2(N=C1N)c1cc(-c3cc(Cl)cc(C#N)c3)ccc1CCC21CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt51019xxvddgz2dg1mj",
"routeId": "cmisbzt51019wxvddg8q920kq",
"moleculeId": "t7f2n3t6hvdgabhou6l4yrgc",
"parentId": null,
"reactionStepId": "vhb7xn7knnfsoiom4wn40dto",
"isLeaf": false,
"molecule": {
"id": "t7f2n3t6hvdgabhou6l4yrgc",
"inchikey": "PKBFNKHRNBOEGL-UHFFFAOYSA-N",
"smiles": "CC1=NC2(N=C1N)c1cc(-c3cc(Cl)cc(C#N)c3)ccc1CCC21CC1"
},
"reactionStep": {
"id": "vhb7xn7knnfsoiom4wn40dto",
"reactionHash": "2c76176115a7c4ef33a4b1ee2b245b9888911bd6acaee7e0de9826ae769b1a02",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt51019yxvdd6yas3gsl",
"routeId": "cmisbzt51019wxvddg8q920kq",
"moleculeId": "exoibf3dg5s7ew80fzoc37me",
"parentId": "cmisbzt51019xxvddgz2dg1mj",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "exoibf3dg5s7ew80fzoc37me",
"inchikey": "AAZQJHZPPYLORA-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cc(Cl)cc(C#N)c2)OC1(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt51019zxvddwnndmo36",
"routeId": "cmisbzt51019wxvddg8q920kq",
"moleculeId": "ga8l95gifhqowqiyjti223m4",
"parentId": "cmisbzt51019xxvddgz2dg1mj",
"reactionStepId": "k1hihqm3yajm015kfgrm9i9q",
"isLeaf": false,
"molecule": {
"id": "ga8l95gifhqowqiyjti223m4",
"inchikey": "HULILYYJZNMORD-UHFFFAOYSA-N",
"smiles": "CC1=NC2(N=C1N)c1cc(Br)ccc1CCC21CC1"
},
"reactionStep": {
"id": "k1hihqm3yajm015kfgrm9i9q",
"reactionHash": "f86cf1696be86ab30a6ab3f1577058eb3fae3e0e2d82d7aa6cca99bf28ce3f87",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5201a0xvddw5vlrgl0",
"routeId": "cmisbzt51019wxvddg8q920kq",
"moleculeId": "va1inuxenfim8zdus1ln7aqi",
"parentId": "cmisbzt51019zxvddwnndmo36",
"reactionStepId": "yvfnuj3vf4dee8t9lywoz65u",
"isLeaf": false,
"molecule": {
"id": "va1inuxenfim8zdus1ln7aqi",
"inchikey": "DLTWMCRUNDJDRX-UHFFFAOYSA-N",
"smiles": "CC1=NC2(NC1=S)c1cc(Br)ccc1CCC21CC1"
},
"reactionStep": {
"id": "yvfnuj3vf4dee8t9lywoz65u",
"reactionHash": "89de38d555ce79ca800ebe5bd337cfc67a5b20f26fb1eba26b35998917ce50fd",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5201a2xvdd4x665hll",
"routeId": "cmisbzt51019wxvddg8q920kq",
"moleculeId": "xae8qfpsjfkvcdm68rlay4wo",
"parentId": "cmisbzt5201a0xvddw5vlrgl0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "xae8qfpsjfkvcdm68rlay4wo",
"inchikey": "CUDPUYMADCMXBY-UHFFFAOYSA-N",
"smiles": "CC(=O)C(N)=S"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt5201a3xvddyi50oxxd",
"routeId": "cmisbzt51019wxvddg8q920kq",
"moleculeId": "x7iw883hb6n7h00ywjfxjfgg",
"parentId": "cmisbzt5201a0xvddw5vlrgl0",
"reactionStepId": "x3v18e7x69v9qj9oyr1jo28n",
"isLeaf": false,
"molecule": {
"id": "x7iw883hb6n7h00ywjfxjfgg",
"inchikey": "AZYUUFGFXBLLIJ-UHFFFAOYSA-N",
"smiles": "N=C1c2cc(Br)ccc2CCC12CC2"
},
"reactionStep": {
"id": "x3v18e7x69v9qj9oyr1jo28n",
"reactionHash": "5f28b26d5eeff331bed00e147710a52031f0f3dde69087bb9289cad4b7602085",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5201a4xvddfdttosgj",
"routeId": "cmisbzt51019wxvddg8q920kq",
"moleculeId": "cm51cw5ixolfb1ucbiiigfml",
"parentId": "cmisbzt5201a3xvddyi50oxxd",
"reactionStepId": "jsmzvfxaffteiubnalz44fks",
"isLeaf": false,
"molecule": {
"id": "cm51cw5ixolfb1ucbiiigfml",
"inchikey": "CGSAOKSPYHKUMF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)S(=O)N=C1c2cc(Br)ccc2CCC12CC2"
},
"reactionStep": {
"id": "jsmzvfxaffteiubnalz44fks",
"reactionHash": "f02bd8ebb7ce6825db79adc1a1240279b0783f352fcfd3080a81e5a6c845ab8d",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5201a5xvddicglxyp5",
"routeId": "cmisbzt51019wxvddg8q920kq",
"moleculeId": "bifw877w9wv87oszxuuygwhi",
"parentId": "cmisbzt5201a4xvddfdttosgj",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bifw877w9wv87oszxuuygwhi",
"inchikey": "CESUXLKAADQNTB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)S(N)=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt5201a6xvddd10inhfx",
"routeId": "cmisbzt51019wxvddg8q920kq",
"moleculeId": "mkvoel5su1vgxmshkx16keo6",
"parentId": "cmisbzt5201a4xvddfdttosgj",
"reactionStepId": "hfoy51ky97yr8834afwlgnve",
"isLeaf": false,
"molecule": {
"id": "mkvoel5su1vgxmshkx16keo6",
"inchikey": "KDOPYRKYIJAUHU-UHFFFAOYSA-N",
"smiles": "O=C1c2cc(Br)ccc2CCC12CC2"
},
"reactionStep": {
"id": "hfoy51ky97yr8834afwlgnve",
"reactionHash": "204944df5deba970bc65617408425efdc970b2636c081343d373fc053895564f",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5201a7xvddvnzvgg5i",
"routeId": "cmisbzt51019wxvddg8q920kq",
"moleculeId": "uq619hl684ms8u5832k9dgoj",
"parentId": "cmisbzt5201a6xvddd10inhfx",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "uq619hl684ms8u5832k9dgoj",
"inchikey": "BGQZPMCUWZITCU-UHFFFAOYSA-N",
"smiles": "C[S+](C)CCCl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt5201a8xvddadf49slj",
"routeId": "cmisbzt51019wxvddg8q920kq",
"moleculeId": "bl7hlsnn6ksuwt5nbqr5716m",
"parentId": "cmisbzt5201a6xvddd10inhfx",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bl7hlsnn6ksuwt5nbqr5716m",
"inchikey": "YGVDCGFUUUJCDF-UHFFFAOYSA-N",
"smiles": "O=C1CCCc2ccc(Br)cc21"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "cmisbzt5201a1xvddxql48ltd",
"routeId": "cmisbzt51019wxvddg8q920kq",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzt51019zxvddwnndmo36",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}