Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)Oc1ccc(-c2cc(COc3ccc(C#N)cc3)no2)cc1Cl
InChiKey
SLMNIRNDHDAHTB-UHFFFAOYSA-N
Route Content Hash
68ebbf862f6e746e6e1add9f7f78d3469fb0a5324d51d20e135e69cb7adb6c08
Route Signature
fe399e23df1a0657702cb764ad574cc34a4dc4392569019f7a7a0b3a4e54a967
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": "cmisc00gp033d19dd0b6xq928",
"signature": "fe399e23df1a0657702cb764ad574cc34a4dc4392569019f7a7a0b3a4e54a967",
"contentHash": "68ebbf862f6e746e6e1add9f7f78d3469fb0a5324d51d20e135e69cb7adb6c08",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00gp033c19ddnojdr17e",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-05036",
"moleculeId": "y845fyfhtzaifzcv56xrrx8l",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "y845fyfhtzaifzcv56xrrx8l",
"inchikey": "SLMNIRNDHDAHTB-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(-c2cc(COc3ccc(C#N)cc3)no2)cc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00gp033e19ddg1ta4rta",
"routeId": "cmisc00gp033d19dd0b6xq928",
"moleculeId": "y845fyfhtzaifzcv56xrrx8l",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090069288A1;0509;677367\",\"rsmi\":\"O[c:15]1[cH:16][cH:17][c:18]([C:19]#[N:20])[cH:21][cH:22]1.[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([Cl:7])[cH:8][c:9](-[c:10]2[cH:11][c:12]([CH2:13][OH:14])[n:23][o:24]2)[cH:25][cH:26]1>C1CCOC1.CC(C)(C)OC(=O)N=NC(=O)OC(C)(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([Cl:7])[cH:8][c:9](-[c:10]2[cH:11][c:12]([CH2:13][O:14][c:15]3[cH:16][cH:17][c:18]([C:19]#[N:20])[cH:21][cH:22]3)[n:23][o:24]2)[cH:25][cH:26]1\"}",
"molecule": {
"id": "y845fyfhtzaifzcv56xrrx8l",
"inchikey": "SLMNIRNDHDAHTB-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(-c2cc(COc3ccc(C#N)cc3)no2)cc1Cl"
},
"children": [
{
"id": "cmisc00gq033f19ddxqlmos24",
"routeId": "cmisc00gp033d19dd0b6xq928",
"moleculeId": "b0nmum67hr4ldnuefoihzcxp",
"parentId": "cmisc00gp033e19ddg1ta4rta",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090069288A1;0493;677360\",\"rsmi\":\"CCO[C:13]([c:12]1[cH:11][c:10](-[c:9]2[cH:8][c:6]([Cl:7])[c:5]([O:4][CH:2]([CH3:1])[CH3:3])[cH:18][cH:17]2)[o:16][n:15]1)=[O:14]>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([Cl:7])[cH:8][c:9](-[c:10]2[cH:11][c:12]([CH2:13][OH:14])[n:15][o:16]2)[cH:17][cH:18]1\"}",
"molecule": {
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"inchikey": "XRLXEUBLHFGMAR-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(-c2cc(CO)no2)cc1Cl"
},
"children": [
{
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"routeId": "cmisc00gp033d19dd0b6xq928",
"moleculeId": "s4x8a9o6h39e183j7pbs31q3",
"parentId": "cmisc00gq033f19ddxqlmos24",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090069288A1;0347;677315\",\"rsmi\":\"O=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:21][C:9](=O)[c:10]1[cH:11][c:12]([Cl:13])[c:14]([O:15][CH:16]([CH3:17])[CH3:18])[cH:19][cH:20]1.[NH2:7][OH:8]>CCO.Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][o:8][c:9](-[c:10]2[cH:11][c:12]([Cl:13])[c:14]([O:15][CH:16]([CH3:17])[CH3:18])[cH:19][cH:20]2)[cH:21]1\"}",
"molecule": {
"id": "s4x8a9o6h39e183j7pbs31q3",
"inchikey": "IEVIWTHHVBGATL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(-c2ccc(OC(C)C)c(Cl)c2)on1"
},
"children": [
{
"id": "cmisc00gq033i19dd7lvqigy6",
"routeId": "cmisc00gp033d19dd0b6xq928",
"moleculeId": "bcxgswk2vlkpgawla1rxvgcx",
"parentId": "cmisc00gq033h19ddvv0bel9p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090069288A1;0345;677314\",\"rsmi\":\"CCO[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])=[O:7].[CH3:8][C:9](=[O:10])[c:11]1[cH:12][c:13]([Cl:14])[c:15]([O:16][CH:17]([CH3:18])[CH3:19])[cH:20][cH:21]1>CCO.CCOC(C)=O.[Na]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6](=[O:7])[CH2:8][C:9](=[O:10])[c:11]1[cH:12][c:13]([Cl:14])[c:15]([O:16][CH:17]([CH3:18])[CH3:19])[cH:20][cH:21]1\"}",
"molecule": {
"id": "bcxgswk2vlkpgawla1rxvgcx",
"inchikey": "REIFWJIXUOFTFY-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)CC(=O)c1ccc(OC(C)C)c(Cl)c1"
},
"children": [
{
"id": "cmisc00gq033k19dd1pe0dr2y",
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"moleculeId": "rsqbdzc6m6gbm1ipi50k5ntc",
"parentId": "cmisc00gq033i19dd7lvqigy6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090069288A1;0343;677313\",\"rsmi\":\"O[CH:10]([CH3:11])[CH3:12].[CH3:1][C:2](=[O:3])[c:4]1[cH:5][c:6]([Cl:7])[c:8]([OH:9])[cH:13][cH:14]1>C1CCOC1.CC(C)OC(=O)/N=N/C(=O)OC(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][c:6]([Cl:7])[c:8]([O:9][CH:10]([CH3:11])[CH3:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "rsqbdzc6m6gbm1ipi50k5ntc",
"inchikey": "KTKDBLMLMCAZLT-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(OC(C)C)c(Cl)c1"
},
"children": [
{
"id": "cmisc00gq033m19ddfexkeq4n",
"routeId": "cmisc00gp033d19dd0b6xq928",
"moleculeId": "xrtk5eeko0zm0cs9w60850ik",
"parentId": "cmisc00gq033k19dd1pe0dr2y",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "GMTSPBYBJKGPJF-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(O)c(Cl)c1"
},
"children": []
},
{
"id": "cmisc00gr033n19ddyqvhchy9",
"routeId": "cmisc00gp033d19dd0b6xq928",
"moleculeId": "guiq4uormtv4ipif7d8q3r7y",
"parentId": "cmisc00gq033k19dd1pe0dr2y",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "guiq4uormtv4ipif7d8q3r7y",
"inchikey": "KFZMGEQAYNKOFK-UHFFFAOYSA-N",
"smiles": "CC(C)O"
},
"children": []
}
]
},
{
"id": "cmisc00gq033l19ddrxv6kqb8",
"routeId": "cmisc00gp033d19dd0b6xq928",
"moleculeId": "xkkag5bit55pvgpjepliywrf",
"parentId": "cmisc00gq033i19dd7lvqigy6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xkkag5bit55pvgpjepliywrf",
"inchikey": "WYACBZDAHNBPPB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)OCC"
},
"children": []
}
]
},
{
"id": "cmisc00gq033j19ddl67vxipf",
"routeId": "cmisc00gp033d19dd0b6xq928",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc00gq033h19ddvv0bel9p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00gq033g19ddbc0al2iy",
"routeId": "cmisc00gp033d19dd0b6xq928",
"moleculeId": "jz1fopf3qpa9pd9z21dylmst",
"parentId": "cmisc00gp033e19ddg1ta4rta",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jz1fopf3qpa9pd9z21dylmst",
"inchikey": "CVNOWLNNPYYEOH-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(O)cc1"
},
"children": []
}
]
}
}