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
1f0e0d2eb829be19a09bdd87058c0f4f39927d317156c4b6e510328a10adf0b1
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c7151f91ca7d64b633db0a41",
"signature": "1f0e0d2eb829be19a09bdd87058c0f4f39927d317156c4b6e510328a10adf0b1",
"contentHash": "4fc0033c47c4d90ce9c821d6d969ca82469d2eb1919bdcc0b76cd0e3922e3a2e",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_1d23f22baaecc4b13ee2891f",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-108/190",
"moleculeId": "sa_ba16e36129a7df33e632b3f4",
"smiles": "CC1=NC2(N=C1N)c1cc(-c3cc(Cl)cc(C#N)c3)ccc1CCC21CC1",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_ba16e36129a7df33e632b3f4",
"inchikey": "PKBFNKHRNBOEGL-UHFFFAOYSA-N",
"smiles": "CC1=NC2(N=C1N)c1cc(-c3cc(Cl)cc(C#N)c3)ccc1CCC21CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19385",
"routeId": "sa_c7151f91ca7d64b633db0a41",
"moleculeId": "sa_ba16e36129a7df33e632b3f4",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ba16e36129a7df33e632b3f4",
"inchikey": "PKBFNKHRNBOEGL-UHFFFAOYSA-N",
"smiles": "CC1=NC2(N=C1N)c1cc(-c3cc(Cl)cc(C#N)c3)ccc1CCC21CC1"
},
"smiles": "CC1=NC2(N=C1N)c1cc(-c3cc(Cl)cc(C#N)c3)ccc1CCC21CC1",
"reactionStepId": "sa_1ec89b9762d537f128201281",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_1ec89b9762d537f128201281",
"reactionHash": "2c76176115a7c4ef33a4b1ee2b245b9888911bd6acaee7e0de9826ae769b1a02"
},
"children": [
{
"id": "19386",
"routeId": "sa_c7151f91ca7d64b633db0a41",
"moleculeId": "sa_75740ba285077176404f644c",
"parentId": "19385",
"isLeaf": true,
"molecule": {
"id": "sa_75740ba285077176404f644c",
"inchikey": "AAZQJHZPPYLORA-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cc(Cl)cc(C#N)c2)OC1(C)C"
},
"smiles": "CC1(C)OB(c2cc(Cl)cc(C#N)c2)OC1(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19387",
"routeId": "sa_c7151f91ca7d64b633db0a41",
"moleculeId": "sa_54c7d3e6c67f86c8e74bbb2e",
"parentId": "19385",
"isLeaf": false,
"molecule": {
"id": "sa_54c7d3e6c67f86c8e74bbb2e",
"inchikey": "HULILYYJZNMORD-UHFFFAOYSA-N",
"smiles": "CC1=NC2(N=C1N)c1cc(Br)ccc1CCC21CC1"
},
"smiles": "CC1=NC2(N=C1N)c1cc(Br)ccc1CCC21CC1",
"reactionStepId": "sa_ff39349b121e5503269505ff",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_ff39349b121e5503269505ff",
"reactionHash": "f86cf1696be86ab30a6ab3f1577058eb3fae3e0e2d82d7aa6cca99bf28ce3f87"
},
"children": [
{
"id": "19388",
"routeId": "sa_c7151f91ca7d64b633db0a41",
"moleculeId": "sa_8805f5d71ca1071af5962652",
"parentId": "19387",
"isLeaf": false,
"molecule": {
"id": "sa_8805f5d71ca1071af5962652",
"inchikey": "DLTWMCRUNDJDRX-UHFFFAOYSA-N",
"smiles": "CC1=NC2(NC1=S)c1cc(Br)ccc1CCC21CC1"
},
"smiles": "CC1=NC2(NC1=S)c1cc(Br)ccc1CCC21CC1",
"reactionStepId": "sa_09da41a855598d22c49ec29f",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_09da41a855598d22c49ec29f",
"reactionHash": "89de38d555ce79ca800ebe5bd337cfc67a5b20f26fb1eba26b35998917ce50fd"
},
"children": [
{
"id": "19389",
"routeId": "sa_c7151f91ca7d64b633db0a41",
"moleculeId": "sa_db6e0cb2159b80577b776cda",
"parentId": "19388",
"isLeaf": false,
"molecule": {
"id": "sa_db6e0cb2159b80577b776cda",
"inchikey": "AZYUUFGFXBLLIJ-UHFFFAOYSA-N",
"smiles": "N=C1c2cc(Br)ccc2CCC12CC2"
},
"smiles": "N=C1c2cc(Br)ccc2CCC12CC2",
"reactionStepId": "sa_fad04de59b0311f0b08d39f8",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_fad04de59b0311f0b08d39f8",
"reactionHash": "5f28b26d5eeff331bed00e147710a52031f0f3dde69087bb9289cad4b7602085"
},
"children": [
{
"id": "19390",
"routeId": "sa_c7151f91ca7d64b633db0a41",
"moleculeId": "sa_3d0b5fa21142842de1a9dfda",
"parentId": "19389",
"isLeaf": false,
"molecule": {
"id": "sa_3d0b5fa21142842de1a9dfda",
"inchikey": "CGSAOKSPYHKUMF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)S(=O)N=C1c2cc(Br)ccc2CCC12CC2"
},
"smiles": "CC(C)(C)S(=O)N=C1c2cc(Br)ccc2CCC12CC2",
"reactionStepId": "sa_542c41c2a311bce24bd23bf4",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_542c41c2a311bce24bd23bf4",
"reactionHash": "f02bd8ebb7ce6825db79adc1a1240279b0783f352fcfd3080a81e5a6c845ab8d"
},
"children": [
{
"id": "19391",
"routeId": "sa_c7151f91ca7d64b633db0a41",
"moleculeId": "sa_dda02066020a00b87fbf5fa7",
"parentId": "19390",
"isLeaf": true,
"molecule": {
"id": "sa_dda02066020a00b87fbf5fa7",
"inchikey": "CESUXLKAADQNTB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)S(N)=O"
},
"smiles": "CC(C)(C)S(N)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19392",
"routeId": "sa_c7151f91ca7d64b633db0a41",
"moleculeId": "sa_0d9fba6843bebbeaff0774a9",
"parentId": "19390",
"isLeaf": false,
"molecule": {
"id": "sa_0d9fba6843bebbeaff0774a9",
"inchikey": "KDOPYRKYIJAUHU-UHFFFAOYSA-N",
"smiles": "O=C1c2cc(Br)ccc2CCC12CC2"
},
"smiles": "O=C1c2cc(Br)ccc2CCC12CC2",
"reactionStepId": "sa_d6e5fd03f8df4f4384f5a40b",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_d6e5fd03f8df4f4384f5a40b",
"reactionHash": "204944df5deba970bc65617408425efdc970b2636c081343d373fc053895564f"
},
"children": [
{
"id": "19393",
"routeId": "sa_c7151f91ca7d64b633db0a41",
"moleculeId": "sa_aa993a473b0f196b2fb42148",
"parentId": "19392",
"isLeaf": true,
"molecule": {
"id": "sa_aa993a473b0f196b2fb42148",
"inchikey": "BGQZPMCUWZITCU-UHFFFAOYSA-N",
"smiles": "C[S+](C)CCCl"
},
"smiles": "C[S+](C)CCCl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19394",
"routeId": "sa_c7151f91ca7d64b633db0a41",
"moleculeId": "sa_ffdad8f8d05feaec009fd02b",
"parentId": "19392",
"isLeaf": true,
"molecule": {
"id": "sa_ffdad8f8d05feaec009fd02b",
"inchikey": "YGVDCGFUUUJCDF-UHFFFAOYSA-N",
"smiles": "O=C1CCCc2ccc(Br)cc21"
},
"smiles": "O=C1CCCc2ccc(Br)cc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "19395",
"routeId": "sa_c7151f91ca7d64b633db0a41",
"moleculeId": "sa_f51aefac5778ff7feb9fca0c",
"parentId": "19388",
"isLeaf": true,
"molecule": {
"id": "sa_f51aefac5778ff7feb9fca0c",
"inchikey": "CUDPUYMADCMXBY-UHFFFAOYSA-N",
"smiles": "CC(=O)C(N)=S"
},
"smiles": "CC(=O)C(N)=S",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19396",
"routeId": "sa_c7151f91ca7d64b633db0a41",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "19387",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}