Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCn1c(CNC)cc2ccccc21
InChiKey
MCBUWLDGFNWMHJ-UHFFFAOYSA-N
Route Content Hash
d2a0b59732bb1e1ff5ec9b0972ad75ec0b4cf2f8f6028fc989a050e96235ddcf
Route Signature
56a06ee857dcd5fc9eedb878e4c0f64ca14c9674bfb36193a5a4dd04f707056a
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00dj02r919ddywq57kj9",
"signature": "56a06ee857dcd5fc9eedb878e4c0f64ca14c9674bfb36193a5a4dd04f707056a",
"contentHash": "d2a0b59732bb1e1ff5ec9b0972ad75ec0b4cf2f8f6028fc989a050e96235ddcf",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00dj02r819ddijejqzad",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00893",
"moleculeId": "ps9sfr4pa15j0xyntixcxibg",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ps9sfr4pa15j0xyntixcxibg",
"inchikey": "MCBUWLDGFNWMHJ-UHFFFAOYSA-N",
"smiles": "CCn1c(CNC)cc2ccccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00dk02ra19ddl7enr57j",
"routeId": "cmisc00dj02r919ddywq57kj9",
"moleculeId": "ps9sfr4pa15j0xyntixcxibg",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110190283A1;0180;1087979\",\"rsmi\":\"O=C(OCc1ccccc1)[N:6]([CH2:5][c:4]1[n:3]([CH2:2][CH3:1])[c:14]2[c:9]([cH:8]1)[cH:10][cH:11][cH:12][cH:13]2)[CH3:7]>CO.O.O.[Pd+2]>[CH3:1][CH2:2][n:3]1[c:4]([CH2:5][NH:6][CH3:7])[cH:8][c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]12\"}",
"molecule": {
"id": "ps9sfr4pa15j0xyntixcxibg",
"inchikey": "MCBUWLDGFNWMHJ-UHFFFAOYSA-N",
"smiles": "CCn1c(CNC)cc2ccccc21"
},
"children": [
{
"id": "cmisc00dk02rb19ddx2nzla2p",
"routeId": "cmisc00dj02r919ddywq57kj9",
"moleculeId": "ro54ucon532jh0h1wgthkbma",
"parentId": "cmisc00dk02ra19ddl7enr57j",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110190283A1;0179;1087978\",\"rsmi\":\"I[CH2:2][CH3:1].[nH:3]1[c:4]([CH2:5][N:6]([CH3:7])[C:8](=[O:9])[O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][c:19]2[cH:20][cH:21][cH:22][cH:23][c:24]12>CN(C)C=O.O.[HH].[Na+]>[CH3:1][CH2:2][n:3]1[c:4]([CH2:5][N:6]([CH3:7])[C:8](=[O:9])[O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][c:19]2[cH:20][cH:21][cH:22][cH:23][c:24]12\"}",
"molecule": {
"id": "ro54ucon532jh0h1wgthkbma",
"inchikey": "HQMGVZBIUDGKDZ-UHFFFAOYSA-N",
"smiles": "CCn1c(CN(C)C(=O)OCc2ccccc2)cc2ccccc21"
},
"children": [
{
"id": "cmisc00dk02rc19dddy5e1ysq",
"routeId": "cmisc00dj02r919ddywq57kj9",
"moleculeId": "cvxk5awy9cqfvyf8h37ho2c0",
"parentId": "cmisc00dk02rb19ddx2nzla2p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cvxk5awy9cqfvyf8h37ho2c0",
"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"children": []
},
{
"id": "cmisc00dk02rd19ddmpbjwelp",
"routeId": "cmisc00dj02r919ddywq57kj9",
"moleculeId": "ogxqoc7rxpw0zj4dgpxgb6pq",
"parentId": "cmisc00dk02rb19ddx2nzla2p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110190283A1;0178;1087977\",\"rsmi\":\"O=C1CCC(=O)N1O[C:13](=[O:14])[O:15][CH2:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1.[CH3:1][NH:2][CH2:3][c:4]1[cH:5][c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]2[nH:12]1>CCN(CC)CC.CN(C)C=O>[CH3:1][N:2]([CH2:3][c:4]1[cH:5][c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]2[nH:12]1)[C:13](=[O:14])[O:15][CH2:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1\"}",
"molecule": {
"id": "ogxqoc7rxpw0zj4dgpxgb6pq",
"inchikey": "IETFFKHJVSIMTI-UHFFFAOYSA-N",
"smiles": "CN(Cc1cc2ccccc2[nH]1)C(=O)OCc1ccccc1"
},
"children": [
{
"id": "cmisc00dk02re19ddfibqkiso",
"routeId": "cmisc00dj02r919ddywq57kj9",
"moleculeId": "gwp0gmdmh2hgusbrog9s6n87",
"parentId": "cmisc00dk02rd19ddmpbjwelp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110190283A1;0177;1087976\",\"rsmi\":\"O=[C:3]([NH:2][CH3:1])[c:4]1[cH:5][c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]2[nH:12]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][NH:2][CH2:3][c:4]1[cH:5][c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]2[nH:12]1\"}",
"molecule": {
"id": "gwp0gmdmh2hgusbrog9s6n87",
"inchikey": "RDIZNKNSMGEKKE-UHFFFAOYSA-N",
"smiles": "CNCc1cc2ccccc2[nH]1"
},
"children": [
{
"id": "cmisc00dl02rg19ddk117urlc",
"routeId": "cmisc00dj02r919ddywq57kj9",
"moleculeId": "vhibgidpvjw2dnkq0wuw8bpf",
"parentId": "cmisc00dk02re19ddfibqkiso",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110190283A1;0176;1087975\",\"rsmi\":\"CCO[C:3](=[O:4])[c:5]1[cH:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]2[nH:13]1.[CH3:1][NH2:2]>>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]2[nH:13]1\"}",
"molecule": {
"id": "vhibgidpvjw2dnkq0wuw8bpf",
"inchikey": "GRIOMWQLXUWOJG-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1cc2ccccc2[nH]1"
},
"children": [
{
"id": "cmisc00dl02rh19dd5xo8lahk",
"routeId": "cmisc00dj02r919ddywq57kj9",
"moleculeId": "jvqj1h0y480caprwt7lrc8l7",
"parentId": "cmisc00dl02rg19ddk117urlc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jvqj1h0y480caprwt7lrc8l7",
"inchikey": "QQXQAEWRSVZPJM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2ccccc2[nH]1"
},
"children": []
},
{
"id": "cmisc00dl02ri19dd317qaxyh",
"routeId": "cmisc00dj02r919ddywq57kj9",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisc00dl02rg19ddk117urlc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iw8ufzc5gejsbk91qcweo557",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00dl02rf19ddthij5034",
"routeId": "cmisc00dj02r919ddywq57kj9",
"moleculeId": "nucws3i8epr93wmxutrfuhjq",
"parentId": "cmisc00dk02rd19ddmpbjwelp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nucws3i8epr93wmxutrfuhjq",
"inchikey": "MJSHDCCLFGOEIK-UHFFFAOYSA-N",
"smiles": "O=C(OCc1ccccc1)ON1C(=O)CCC1=O"
},
"children": []
}
]
}
]
}
]
}
}