Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)C2CCCCC2)c2cc(F)ccc21
InChiKey
HGPKABZYNRWRGG-UHFFFAOYSA-N
Route Signature
574076999ba16580f4cae36f2ea666a2c0f22d904bd907d12d41cace17dd32be
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzyd014h19dde6q5b2sv",
"signature": "574076999ba16580f4cae36f2ea666a2c0f22d904bd907d12d41cace17dd32be",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzyd014g19dd3oloj0gb",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-04977",
"moleculeId": "k8um0jehc1q7sjlctl8xkqu7",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "k8um0jehc1q7sjlctl8xkqu7",
"inchikey": "HGPKABZYNRWRGG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)C2CCCCC2)c2cc(F)ccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzye014i19ddvbm6xuul",
"routeId": "cmisbzzyd014h19dde6q5b2sv",
"moleculeId": "k8um0jehc1q7sjlctl8xkqu7",
"parentId": null,
"reactionStepId": "zflefknpouga2ienj21bn24k",
"isLeaf": false,
"molecule": {
"id": "k8um0jehc1q7sjlctl8xkqu7",
"inchikey": "HGPKABZYNRWRGG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)C2CCCCC2)c2cc(F)ccc21"
},
"reactionStep": {
"id": "zflefknpouga2ienj21bn24k",
"reactionHash": "be5e90e9d43c540af48f6e3bd377d1e9206291ea6a1dc28ba5cf6cca3662fb57",
"template": null,
"metadata": "{\"ID\":\"US20090192195A1;0143;743604\",\"rsmi\":\"O=[CH:16][c:17]1[c:18]([S:19](=[O:20])(=[O:21])[CH:22]2[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27]2)[cH:28][cH:29][cH:30][cH:31]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][c:14]2[cH:15][c:32]1[CH3:33]>CC[SiH](CC)CC.ClCCl.O=C(O)C(F)(F)F.O=C(O)O.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][c:14]2[c:15]([CH2:16][c:17]2[c:18]([S:19](=[O:20])(=[O:21])[CH:22]3[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27]3)[cH:28][cH:29][cH:30][cH:31]2)[c:32]1[CH3:33]\"}"
},
"children": [
{
"id": "cmisbzzye014j19dd0oh8ixsd",
"routeId": "cmisbzzyd014h19dde6q5b2sv",
"moleculeId": "ktsfy6dvvesodnj8klr75eb5",
"parentId": "cmisbzzye014i19ddvbm6xuul",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ktsfy6dvvesodnj8klr75eb5",
"inchikey": "XCVUPRULBFEFCC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cn1c(C)cc2cc(F)ccc21"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzye014k19ddrz3yrv05",
"routeId": "cmisbzzyd014h19dde6q5b2sv",
"moleculeId": "tr838lkyqoespkno75mvp0mr",
"parentId": "cmisbzzye014i19ddvbm6xuul",
"reactionStepId": "qaxze8qushewew044vo7rrbg",
"isLeaf": false,
"molecule": {
"id": "tr838lkyqoespkno75mvp0mr",
"inchikey": "DLQAKNSZSDRTIL-UHFFFAOYSA-N",
"smiles": "O=Cc1ccccc1S(=O)(=O)C1CCCCC1"
},
"reactionStep": {
"id": "qaxze8qushewew044vo7rrbg",
"reactionHash": "f3c5feae4a143272311a3dcd97cdc36a316868e81aebc49d9ae8f891dcf03d34",
"template": null,
"metadata": "{\"ID\":\"US20090192195A1;0141;743603\",\"rsmi\":\"Clc1cccc(C(O[OH:7])=[O:6])c1.[O:1]=[CH:2][c:3]1[c:4]([S:5][CH:8]2[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]2)[cH:14][cH:15][cH:16][cH:17]1>ClCCl.O=C(OO)c1cccc(Cl)c1.[Na+].O>[O:1]=[CH:2][c:3]1[c:4]([S:5](=[O:6])(=[O:7])[CH:8]2[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]2)[cH:14][cH:15][cH:16][cH:17]1\"}"
},
"children": [
{
"id": "cmisbzzyf014l19dd314xqpnf",
"routeId": "cmisbzzyd014h19dde6q5b2sv",
"moleculeId": "zjl0gr3hld2oe06tv2vsuso6",
"parentId": "cmisbzzye014k19ddrz3yrv05",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zjl0gr3hld2oe06tv2vsuso6",
"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzyf014m19dd2xx4o3qh",
"routeId": "cmisbzzyd014h19dde6q5b2sv",
"moleculeId": "o4inmvnei78u41v5rssw2cpz",
"parentId": "cmisbzzye014k19ddrz3yrv05",
"reactionStepId": "zvsusum35bcltjbcm6yazztl",
"isLeaf": false,
"molecule": {
"id": "o4inmvnei78u41v5rssw2cpz",
"inchikey": "ZCQFZJLUZCLFQW-UHFFFAOYSA-N",
"smiles": "O=Cc1ccccc1SC1CCCCC1"
},
"reactionStep": {
"id": "zvsusum35bcltjbcm6yazztl",
"reactionHash": "c97d698c0c44c9f8617c5f6ccefdf1556a505f644bd5cac8ba42f0c448ae5528",
"template": null,
"metadata": "{\"ID\":\"US20090192195A1;0139;743602\",\"rsmi\":\"F[c:4]1[c:3]([CH:2]=[O:1])[cH:15][cH:14][cH:13][cH:12]1.[SH:5][CH:6]1[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]1>CS(C)=O.O=C(O)O.[K+].[K+]>[O:1]=[CH:2][c:3]1[c:4]([S:5][CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]2)[cH:12][cH:13][cH:14][cH:15]1\"}"
},
"children": [
{
"id": "cmisbzzyf014n19ddganf6pjj",
"routeId": "cmisbzzyd014h19dde6q5b2sv",
"moleculeId": "maoizlsp5hnmadbgq0mg7vqd",
"parentId": "cmisbzzyf014m19dd2xx4o3qh",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "maoizlsp5hnmadbgq0mg7vqd",
"inchikey": "ZWDVQMVZZYIAHO-UHFFFAOYSA-N",
"smiles": "O=Cc1ccccc1F"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzyf014o19dd1xg44ys6",
"routeId": "cmisbzzyd014h19dde6q5b2sv",
"moleculeId": "obtfj8mqhu7161v5kw9zttnz",
"parentId": "cmisbzzyf014m19dd2xx4o3qh",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "obtfj8mqhu7161v5kw9zttnz",
"inchikey": "CMKBCTPCXZNQKX-UHFFFAOYSA-N",
"smiles": "SC1CCCCC1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}