Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCN(c2cc(F)cc(NC(=O)Nc3cccc(C#Cc4cnc(N)nc4)c3)c2)CC1
InChiKey
CVUZFVIFVPUVPU-UHFFFAOYSA-N
Route Content Hash
6b19790e52e62a291554776a60e56bc666db83b57fd7bbfbe6424a8b9caa2f36
Route Signature
8609d4ddaa4a0e6acf4d36426648df764ae45ffa5120d989319d040a6f231c59
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": "cmisc07r600t85idd6o4k2edy",
"signature": "8609d4ddaa4a0e6acf4d36426648df764ae45ffa5120d989319d040a6f231c59",
"contentHash": "6b19790e52e62a291554776a60e56bc666db83b57fd7bbfbe6424a8b9caa2f36",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07r600t75iddj9nw8ua5",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06709",
"moleculeId": "yz6kdqp7ccduzvvxyxi2k1b9",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "yz6kdqp7ccduzvvxyxi2k1b9",
"inchikey": "CVUZFVIFVPUVPU-UHFFFAOYSA-N",
"smiles": "CN1CCN(c2cc(F)cc(NC(=O)Nc3cccc(C#Cc4cnc(N)nc4)c3)c2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07r700t95iddt2l32w49",
"routeId": "cmisc07r600t85idd6o4k2edy",
"moleculeId": "yz6kdqp7ccduzvvxyxi2k1b9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080108608A1;1058;568905\",\"rsmi\":\"[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([c:6]2[cH:7][c:8]([NH2:9])[cH:28][c:29]([F:30])[cH:31]2)[CH2:32][CH2:33]1.c1ccc(O[C:10](=[O:11])[NH:12][c:13]2[cH:14][c:15]([C:16]#[C:17][c:18]3[cH:19][n:20][c:21]([NH2:22])[n:23][cH:24]3)[cH:25][cH:26][cH:27]2)cc1>C1CCOC1.CCN(CC)CC>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([c:6]2[cH:7][c:8]([NH:9][C:10](=[O:11])[NH:12][c:13]3[cH:14][c:15]([C:16]#[C:17][c:18]4[cH:19][n:20][c:21]([NH2:22])[n:23][cH:24]4)[cH:25][cH:26][cH:27]3)[cH:28][c:29]([F:30])[cH:31]2)[CH2:32][CH2:33]1\"}",
"molecule": {
"id": "yz6kdqp7ccduzvvxyxi2k1b9",
"inchikey": "CVUZFVIFVPUVPU-UHFFFAOYSA-N",
"smiles": "CN1CCN(c2cc(F)cc(NC(=O)Nc3cccc(C#Cc4cnc(N)nc4)c3)c2)CC1"
},
"children": [
{
"id": "cmisc07r700ta5iddojrxch19",
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"moleculeId": "m9jzcdbekyy3fbub1nde3ub8",
"parentId": "cmisc07r700t95iddt2l32w49",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080108608A1;1064;568907\",\"rsmi\":\"O=[N+:9]([O-])[c:8]1[cH:7][c:6]([N:5]2[CH2:4][CH2:3][N:2]([CH3:1])[CH2:15][CH2:14]2)[cH:13][c:11]([F:12])[cH:10]1>CCOC(C)=O.[Pt]>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([c:6]2[cH:7][c:8]([NH2:9])[cH:10][c:11]([F:12])[cH:13]2)[CH2:14][CH2:15]1\"}",
"molecule": {
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"smiles": "CN1CCN(c2cc(N)cc(F)c2)CC1"
},
"children": [
{
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"moleculeId": "dpxb01kli6laecklh0v8mgbq",
"parentId": "cmisc07r700ta5iddojrxch19",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080108608A1;1061;568906\",\"rsmi\":\"F[c:6]1[cH:7][c:8]([F:9])[cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15]1.[CH3:1][N:2]1[CH2:3][CH2:4][NH:5][CH2:16][CH2:17]1>CS(C)=O.O>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([c:6]2[cH:7][c:8]([F:9])[cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15]2)[CH2:16][CH2:17]1\"}",
"molecule": {
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"inchikey": "XKZCRNRLAKLTKX-UHFFFAOYSA-N",
"smiles": "CN1CCN(c2cc(F)cc([N+](=O)[O-])c2)CC1"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"inchikey": "PVOAHINGSUIXLS-UHFFFAOYSA-N",
"smiles": "CN1CCNCC1"
},
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},
{
"id": "cmisc07r800tg5idd1a7q8o24",
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"isLeaf": true,
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"template": null,
"metadata": null,
"molecule": {
"id": "bv3cqxijyb31w5c1ox4s3nwq",
"inchikey": "AUQBBDWDLJSKMI-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(F)cc(F)c1"
},
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}
]
}
]
},
{
"id": "cmisc07r800tb5iddonnj0xam",
"routeId": "cmisc07r600t85idd6o4k2edy",
"moleculeId": "d9kxhln4qsfms3wqbnasmnvj",
"parentId": "cmisc07r700t95iddt2l32w49",
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20080108608A1;0591;568837\",\"rsmi\":\"Cl[C:14](=[O:15])[O:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1.[NH2:1][c:2]1[n:3][cH:4][c:5]([C:6]#[C:7][c:8]2[cH:9][cH:10][cH:11][c:12]([NH2:13])[cH:23]2)[cH:24][n:25]1>CC(C)(C)c1nnc(NC(=O)Oc2ccccc2)s1>[NH2:1][c:2]1[n:3][cH:4][c:5]([C:6]#[C:7][c:8]2[cH:9][cH:10][cH:11][c:12]([NH:13][C:14](=[O:15])[O:16][c:17]3[cH:18][cH:19][cH:20][cH:21][cH:22]3)[cH:23]2)[cH:24][n:25]1\"}",
"molecule": {
"id": "d9kxhln4qsfms3wqbnasmnvj",
"inchikey": "FATFFXNQTXKWKM-UHFFFAOYSA-N",
"smiles": "Nc1ncc(C#Cc2cccc(NC(=O)Oc3ccccc3)c2)cn1"
},
"children": [
{
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"molecule": {
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"smiles": "Nc1cccc(C#Cc2cnc(N)nc2)c1"
},
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},
{
"id": "cmisc07r800te5idd4m5j4vca",
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"molecule": {
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"smiles": "O=C(Cl)Oc1ccccc1"
},
"children": []
}
]
}
]
}
}