Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(Br)cc3F)cc2C(F)(F)F)CC1
InChiKey
DFNNCYHECGAZTP-UHFFFAOYSA-N
Route Content Hash
64895b45f31454f6b8ac662143ef53e5a230d154f1325d431da083256005003f
Route Signature
9ca3b779b098d565993d004836af1996e4c7c3a0c0092ba36491c2aebbb3b04d
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": "cmisbzws800ehzfdday7rp3ga",
"signature": "9ca3b779b098d565993d004836af1996e4c7c3a0c0092ba36491c2aebbb3b04d",
"contentHash": "64895b45f31454f6b8ac662143ef53e5a230d154f1325d431da083256005003f",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07vh019c5idde6mqw00m",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02334",
"moleculeId": "qz30t8h4ceb00j41wn2g52r2",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "qz30t8h4ceb00j41wn2g52r2",
"inchikey": "DFNNCYHECGAZTP-UHFFFAOYSA-N",
"smiles": "CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(Br)cc3F)cc2C(F)(F)F)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzws800eizfddyhqh21xn",
"routeId": "cmisbzws800ehzfdday7rp3ga",
"moleculeId": "qz30t8h4ceb00j41wn2g52r2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160271123A1;0528;1935262\",\"rsmi\":\"O[C:17](=[O:18])[CH2:19][c:20]1[c:21]([F:22])[cH:23][c:24]([Br:25])[cH:26][cH:27]1.[CH3:1][CH2:2][N:3]1[CH2:4][CH2:5][N:6]([CH2:7][c:8]2[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][c:15]([NH2:16])[cH:28][cH:29]2)[CH2:30][CH2:31]1>CCN(CC)CC.ClCCCl.ClCCl.On1nnc2ccccc21>[CH3:1][CH2:2][N:3]1[CH2:4][CH2:5][N:6]([CH2:7][c:8]2[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][c:15]([NH:16][C:17](=[O:18])[CH2:19][c:20]3[c:21]([F:22])[cH:23][c:24]([Br:25])[cH:26][cH:27]3)[cH:28][cH:29]2)[CH2:30][CH2:31]1\"}",
"molecule": {
"id": "qz30t8h4ceb00j41wn2g52r2",
"inchikey": "DFNNCYHECGAZTP-UHFFFAOYSA-N",
"smiles": "CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(Br)cc3F)cc2C(F)(F)F)CC1"
},
"children": [
{
"id": "cmisbzws800ejzfdd4wjlo8tz",
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"moleculeId": "bh1bq4igaflj1ialkc4sz2st",
"parentId": "cmisbzws800eizfddyhqh21xn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160271123A1;0293;1935168\",\"rsmi\":\"O=[C:7]([N:6]1[CH2:5][CH2:4][N:3]([CH2:2][CH3:1])[CH2:20][CH2:19]1)[c:8]1[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][c:15]([NH2:16])[cH:17][cH:18]1>C1CCOC1>[CH3:1][CH2:2][N:3]1[CH2:4][CH2:5][N:6]([CH2:7][c:8]2[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][c:15]([NH2:16])[cH:17][cH:18]2)[CH2:19][CH2:20]1\"}",
"molecule": {
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"inchikey": "ZYWCDXFRHUHFNV-UHFFFAOYSA-N",
"smiles": "CCN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1"
},
"children": [
{
"id": "cmisbzws900elzfddp2rnr5hl",
"routeId": "cmisbzws800ehzfdday7rp3ga",
"moleculeId": "sfsv281l1klziyn7hdcrwlp4",
"parentId": "cmisbzws800ejzfdd4wjlo8tz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160271123A1;0291;1935167\",\"rsmi\":\"O[C:7](=[O:8])[c:9]1[c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][c:16]([NH2:17])[cH:18][cH:19]1.[CH3:1][CH2:2][N:3]1[CH2:4][CH2:5][NH:6][CH2:20][CH2:21]1>CCN(CC)CC.ClCCCl.ClCCl.On1nnc2ccccc21>[CH3:1][CH2:2][N:3]1[CH2:4][CH2:5][N:6]([C:7](=[O:8])[c:9]2[c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][c:16]([NH2:17])[cH:18][cH:19]2)[CH2:20][CH2:21]1\"}",
"molecule": {
"id": "sfsv281l1klziyn7hdcrwlp4",
"inchikey": "WCBLUATWVAQQRM-UHFFFAOYSA-N",
"smiles": "CCN1CCN(C(=O)c2ccc(N)cc2C(F)(F)F)CC1"
},
"children": [
{
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"parentId": "cmisbzws900elzfddp2rnr5hl",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"smiles": "CCN1CCNCC1"
},
"children": []
},
{
"id": "cmisbzws900eqzfddqk2vs6dk",
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"moleculeId": "ux821ozmmfu5gi6x0i1qrj0w",
"parentId": "cmisbzws900elzfddp2rnr5hl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ux821ozmmfu5gi6x0i1qrj0w",
"inchikey": "AMVHEVZYTGHASE-UHFFFAOYSA-N",
"smiles": "Nc1ccc(C(=O)O)c(C(F)(F)F)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzws800ekzfddvo38yngx",
"routeId": "cmisbzws800ehzfdday7rp3ga",
"moleculeId": "m4gey37ld9mac962zm57yf4d",
"parentId": "cmisbzws800eizfddyhqh21xn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160271123A1;0256;1935153\",\"rsmi\":\"C[OH:3].N#[C:2][CH2:4][c:5]1[c:6]([F:7])[cH:8][c:9]([Br:10])[cH:11][cH:12]1.[OH2:1]>[Na+]>[O:1]=[C:2]([OH:3])[CH2:4][c:5]1[c:6]([F:7])[cH:8][c:9]([Br:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "m4gey37ld9mac962zm57yf4d",
"inchikey": "PNBIYFPZODYMOO-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1ccc(Br)cc1F"
},
"children": [
{
"id": "cmisbzws900emzfdd8dmzpejx",
"routeId": "cmisbzws800ehzfdday7rp3ga",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisbzws800ekzfddvo38yngx",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisbzws900enzfdd93p20g2v",
"routeId": "cmisbzws800ehzfdday7rp3ga",
"moleculeId": "u0qgh9w8tw0a4l0nq0s3ukts",
"parentId": "cmisbzws800ekzfddvo38yngx",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "QLASQEZPJFNZQC-UHFFFAOYSA-N",
"smiles": "N#CCc1ccc(Br)cc1F"
},
"children": []
},
{
"id": "cmisbzws900eozfdd93mt2c0n",
"routeId": "cmisbzws800ehzfdday7rp3ga",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisbzws800ekzfddvo38yngx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
}
]
}
]
}
}