Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCOCC1COC(=O)N1CCN(c2ccc(F)cc2F)CC1
InChiKey
XNOZAJIYVNYLEI-UHFFFAOYSA-N
Route Content Hash
d5fab2050795c6de85125d561bc41058ea93f663cc7d84cd92c71698d4132b72
Route Signature
c8321222277102708aff9244f2819764eebb6fedc1107b13ef84463fbfa51676
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwu900m1zfddkcgvz77y",
"signature": "c8321222277102708aff9244f2819764eebb6fedc1107b13ef84463fbfa51676",
"contentHash": "d5fab2050795c6de85125d561bc41058ea93f663cc7d84cd92c71698d4132b72",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisbzwu900m0zfdd5q6h2nxj",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-08366",
"moleculeId": "v9b9armd8pz5lyroyy3fz9f3",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "v9b9armd8pz5lyroyy3fz9f3",
"inchikey": "XNOZAJIYVNYLEI-UHFFFAOYSA-N",
"smiles": "CN1CCOCC1COC(=O)N1CCN(c2ccc(F)cc2F)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwu900m2zfddhouljhgq",
"routeId": "cmisbzwu900m1zfddkcgvz77y",
"moleculeId": "v9b9armd8pz5lyroyy3fz9f3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090181967A1;0299;737175\",\"rsmi\":\"O=[N+]([O-])c1ccc(O[C:10](=[O:11])[N:12]2[CH2:13][CH2:14][N:15]([c:16]3[c:17]([F:18])[cH:19][c:20]([F:21])[cH:22][cH:23]3)[CH2:24][CH2:25]2)cc1.[CH3:1][N:2]1[CH2:3][CH2:4][O:5][CH2:6][CH:7]1[CH2:8][OH:9]>C1CCOC1.[HH].[Na+]>[CH3:1][N:2]1[CH2:3][CH2:4][O:5][CH2:6][CH:7]1[CH2:8][O:9][C:10](=[O:11])[N:12]1[CH2:13][CH2:14][N:15]([c:16]2[c:17]([F:18])[cH:19][c:20]([F:21])[cH:22][cH:23]2)[CH2:24][CH2:25]1\"}",
"molecule": {
"id": "v9b9armd8pz5lyroyy3fz9f3",
"inchikey": "XNOZAJIYVNYLEI-UHFFFAOYSA-N",
"smiles": "CN1CCOCC1COC(=O)N1CCN(c2ccc(F)cc2F)CC1"
},
"children": [
{
"id": "cmisbzwu900m3zfdd32ho21jg",
"routeId": "cmisbzwu900m1zfddkcgvz77y",
"moleculeId": "pqx9qlbeb5eup7vr7cqvoy0l",
"parentId": "cmisbzwu900m2zfddhouljhgq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090181967A1;0288;737169\",\"rsmi\":\"CC(C)(C)O[C:1](=O)[N:2]1[CH2:3][CH2:4][O:5][CH2:6][CH:7]1[CH2:8][OH:9]>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][N:2]1[CH2:3][CH2:4][O:5][CH2:6][CH:7]1[CH2:8][OH:9]\"}",
"molecule": {
"id": "pqx9qlbeb5eup7vr7cqvoy0l",
"inchikey": "WXGKNIRSXCAEEP-UHFFFAOYSA-N",
"smiles": "CN1CCOCC1CO"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090181967A1;0175;737133\",\"rsmi\":\"O=[C:14]([CH:13]1[N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:9][CH2:10][O:11][CH2:12]1)[OH:15]>B.C1CCOC1.O.O=C(O)O.[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][O:11][CH2:12][CH:13]1[CH2:14][OH:15]\"}",
"molecule": {
"id": "xk52fjl29t5hqkmtfo0auhcz",
"inchikey": "AIQSXVGBMCJQAG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCOCC1CO"
},
"children": [
{
"id": "cmisbzwua00m8zfdd1xuc8db5",
"routeId": "cmisbzwu900m1zfddkcgvz77y",
"moleculeId": "w7t39mzng5mdwvwg5xwju1om",
"parentId": "cmisbzwua00m5zfdds37k8vlu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "KVXXEKIGMOEPSA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCOCC1C(=O)O"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzwu900m4zfddbfe0pb22",
"routeId": "cmisbzwu900m1zfddkcgvz77y",
"moleculeId": "yiu3eftpazxubeqeka2pok81",
"parentId": "cmisbzwu900m2zfddhouljhgq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090181967A1;0188;737139\",\"rsmi\":\"Cl[C:2](=[O:1])[O:3][c:4]1[cH:5][cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12]1.[NH:13]1[CH2:14][CH2:15][N:16]([c:17]2[c:18]([F:19])[cH:20][c:21]([F:22])[cH:23][cH:24]2)[CH2:25][CH2:26]1>C1CCOC1.CCN(CC)CC>[O:1]=[C:2]([O:3][c:4]1[cH:5][cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12]1)[N:13]1[CH2:14][CH2:15][N:16]([c:17]2[c:18]([F:19])[cH:20][c:21]([F:22])[cH:23][cH:24]2)[CH2:25][CH2:26]1\"}",
"molecule": {
"id": "yiu3eftpazxubeqeka2pok81",
"inchikey": "IJPSKCLYVSRGSK-UHFFFAOYSA-N",
"smiles": "O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(F)cc2F)CC1"
},
"children": [
{
"id": "cmisbzwua00m6zfddugjyh15c",
"routeId": "cmisbzwu900m1zfddkcgvz77y",
"moleculeId": "spd058wzgwhx0ymt5xooiunb",
"parentId": "cmisbzwu900m4zfddbfe0pb22",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "spd058wzgwhx0ymt5xooiunb",
"inchikey": "CMCSPBOWEYUGHB-UHFFFAOYSA-N",
"smiles": "Fc1ccc(N2CCNCC2)c(F)c1"
},
"children": []
},
{
"id": "cmisbzwua00m7zfddbvcts08z",
"routeId": "cmisbzwu900m1zfddkcgvz77y",
"moleculeId": "sh2my0ruvn2m5gc9llggwto3",
"parentId": "cmisbzwu900m4zfddbfe0pb22",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "NXLNNXIXOYSCMB-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Oc1ccc([N+](=O)[O-])cc1"
},
"children": []
}
]
}
]
}
}