Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(c1ccccc1)C1(N2CCCC2)CCCC1
InChiKey
UFQGPTLNANEXNU-UHFFFAOYSA-N
Route Signature
3f475d133d2163c45bc4ecc2f6c5be67d07f1c58e174dbe0b7125f7baed35a80
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09x100607qddk829tb0p",
"signature": "3f475d133d2163c45bc4ecc2f6c5be67d07f1c58e174dbe0b7125f7baed35a80",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09x1005z7qddcnh1sde7",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06150",
"moleculeId": "x1jxl6usdnfxp7qi88s957pm",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "x1jxl6usdnfxp7qi88s957pm",
"inchikey": "UFQGPTLNANEXNU-UHFFFAOYSA-N",
"smiles": "NC(c1ccccc1)C1(N2CCCC2)CCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09x200617qddb6jrn8nf",
"routeId": "cmisc09x100607qddk829tb0p",
"moleculeId": "x1jxl6usdnfxp7qi88s957pm",
"parentId": null,
"reactionStepId": "j72l2af47qno6v52felqjbwt",
"isLeaf": false,
"molecule": {
"id": "x1jxl6usdnfxp7qi88s957pm",
"inchikey": "UFQGPTLNANEXNU-UHFFFAOYSA-N",
"smiles": "NC(c1ccccc1)C1(N2CCCC2)CCCC1"
},
"reactionStep": {
"id": "j72l2af47qno6v52felqjbwt",
"reactionHash": "1b76e5687988ba5c91b66559493089e6b62aac42ee6a3e33d1a1ef0104dfa121",
"template": null,
"metadata": "{\"ID\":\"US20080287547A1;0192;635359\",\"rsmi\":\"CN(C)C1(C(N)[c:3]2[cH:4][cH:5][cH:6][cH:7][cH:8]2)CCCC1.[N:1]#[C:2][C:9]1([N:10]2[CH2:11][CH2:12][CH2:13][CH2:14]2)[CH2:15][CH2:16][CH2:17][CH2:18]1>C1CCOC1.CCCCOCCCC.CO.B.[Li]c1ccccc1.[Na+]>[NH2:1][CH:2]([c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1)[C:9]1([N:10]2[CH2:11][CH2:12][CH2:13][CH2:14]2)[CH2:15][CH2:16][CH2:17][CH2:18]1\"}"
},
"children": [
{
"id": "cmisc09x200627qddqjnhwzi5",
"routeId": "cmisc09x100607qddk829tb0p",
"moleculeId": "f09yae4v2x9uj855xfx6r8sp",
"parentId": "cmisc09x200617qddb6jrn8nf",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f09yae4v2x9uj855xfx6r8sp",
"inchikey": "SLKHMFRNIPKEGF-UHFFFAOYSA-N",
"smiles": "CN(C)C1(C(N)c2ccccc2)CCCC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09x200637qddktf7sqd4",
"routeId": "cmisc09x100607qddk829tb0p",
"moleculeId": "hr2tkfnadpugoaw7g8usmk42",
"parentId": "cmisc09x200617qddb6jrn8nf",
"reactionStepId": "avp212nrq2sl3j6zw5yj2fyh",
"isLeaf": false,
"molecule": {
"id": "hr2tkfnadpugoaw7g8usmk42",
"inchikey": "IMHJQDPMRXKEFF-UHFFFAOYSA-N",
"smiles": "N#CC1(N2CCCC2)CCCC1"
},
"reactionStep": {
"id": "avp212nrq2sl3j6zw5yj2fyh",
"reactionHash": "0ec20c621515f4daf64ca9e65ca6a2d00963b129a79b6aaa632cd482880cdb38",
"template": null,
"metadata": "{\"ID\":\"US20080287547A1;0190;635358\",\"rsmi\":\"O=[C:3]1[CH2:9][CH2:10][CH2:11][CH2:12]1.[N:1]#[CH:2].[NH:4]1[CH2:5][CH2:6][CH2:7][CH2:8]1>CC(C)(C#N)N1CCCC1.O.[K+]>[N:1]#[C:2][C:3]1([N:4]2[CH2:5][CH2:6][CH2:7][CH2:8]2)[CH2:9][CH2:10][CH2:11][CH2:12]1\"}"
},
"children": [
{
"id": "cmisc09x200647qddqpix9hl3",
"routeId": "cmisc09x100607qddk829tb0p",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc09x200637qddktf7sqd4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09x300657qdd2vwt68ve",
"routeId": "cmisc09x100607qddk829tb0p",
"moleculeId": "ax82wb56sk449x2y8z5kwwgp",
"parentId": "cmisc09x200637qddktf7sqd4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ax82wb56sk449x2y8z5kwwgp",
"inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N",
"smiles": "C1CCNC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09x300667qddep3ydm2x",
"routeId": "cmisc09x100607qddk829tb0p",
"moleculeId": "wzc4uy464grolusam4ozp40j",
"parentId": "cmisc09x200637qddktf7sqd4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wzc4uy464grolusam4ozp40j",
"inchikey": "BGTOWKSIORTVQH-UHFFFAOYSA-N",
"smiles": "O=C1CCCC1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}