Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCn1cc(C(=O)NCCc2cccs2)c2c(Cl)cccc21
InChiKey
MXZGVPMFGVGNGN-UHFFFAOYSA-N
Route Content Hash
789a3b899b05e07ac374f1db33ff9b12a73146031a8bd1d30f65ba758a0ca372
Route Signature
d19a979b0bf270dc47a7185436adb3460b202057cd023e15fbffdf924af5d683
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc008i026z19dduvnkrxv5",
"signature": "d19a979b0bf270dc47a7185436adb3460b202057cd023e15fbffdf924af5d683",
"contentHash": "789a3b899b05e07ac374f1db33ff9b12a73146031a8bd1d30f65ba758a0ca372",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d1c01bya8ddftqywuci",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00785",
"moleculeId": "e2vbd8m7iua1jqjogff2yt6e",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "e2vbd8m7iua1jqjogff2yt6e",
"inchikey": "MXZGVPMFGVGNGN-UHFFFAOYSA-N",
"smiles": "COCCn1cc(C(=O)NCCc2cccs2)c2c(Cl)cccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc008i027019ddp24z7xi2",
"routeId": "cmisc008i026z19dduvnkrxv5",
"moleculeId": "e2vbd8m7iua1jqjogff2yt6e",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160168090A1;0310;1892862\",\"rsmi\":\"O[C:8]([c:7]1[cH:6][n:5]([CH2:4][CH2:3][O:2][CH3:1])[c:24]2[c:18]1[c:19]([Cl:20])[cH:21][cH:22][cH:23]2)=[O:9].[NH2:10][CH2:11][CH2:12][c:13]1[cH:14][cH:15][cH:16][s:17]1>C1CCOC1.CCN(CC)CC.ClCCCl.On1nnc2ccccc21>[CH3:1][O:2][CH2:3][CH2:4][n:5]1[cH:6][c:7]([C:8](=[O:9])[NH:10][CH2:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][s:17]2)[c:18]2[c:19]([Cl:20])[cH:21][cH:22][cH:23][c:24]12\"}",
"molecule": {
"id": "e2vbd8m7iua1jqjogff2yt6e",
"inchikey": "MXZGVPMFGVGNGN-UHFFFAOYSA-N",
"smiles": "COCCn1cc(C(=O)NCCc2cccs2)c2c(Cl)cccc21"
},
"children": [
{
"id": "cmisc008i027119ddfsd3ylee",
"routeId": "cmisc008i026z19dduvnkrxv5",
"moleculeId": "mvl1wmtp42l4mx0pvnw92inf",
"parentId": "cmisc008i027019ddp24z7xi2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160168090A1;0254;1892844\",\"rsmi\":\"FC(F)(F)[C:8]([c:7]1[cH:6][n:5]([CH2:4][CH2:3][O:2][CH3:1])[c:17]2[c:11]1[c:12]([Cl:13])[cH:14][cH:15][cH:16]2)=[O:9].[OH2:10]>Cl.[Na+]>[CH3:1][O:2][CH2:3][CH2:4][n:5]1[cH:6][c:7]([C:8](=[O:9])[OH:10])[c:11]2[c:12]([Cl:13])[cH:14][cH:15][cH:16][c:17]12\"}",
"molecule": {
"id": "mvl1wmtp42l4mx0pvnw92inf",
"inchikey": "LEKJEZCJBCXNHH-UHFFFAOYSA-N",
"smiles": "COCCn1cc(C(=O)O)c2c(Cl)cccc21"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160168090A1;0252;1892843\",\"rsmi\":\"Br[CH2:4][CH2:3][O:2][CH3:1].[nH:5]1[cH:6][c:7]([C:8](=[O:9])[C:10]([F:11])([F:12])[F:13])[c:14]2[c:15]([Cl:16])[cH:17][cH:18][cH:19][c:20]12>CC#N.O.[K+].O>[CH3:1][O:2][CH2:3][CH2:4][n:5]1[cH:6][c:7]([C:8](=[O:9])[C:10]([F:11])([F:12])[F:13])[c:14]2[c:15]([Cl:16])[cH:17][cH:18][cH:19][c:20]12\"}",
"molecule": {
"id": "w8qkx3t0o0nzvbx58vh8pca7",
"inchikey": "LPLILMYQRSBKFX-UHFFFAOYSA-N",
"smiles": "COCCn1cc(C(=O)C(F)(F)F)c2c(Cl)cccc21"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "YZUPZGFPHUVJKC-UHFFFAOYSA-N",
"smiles": "COCCBr"
},
"children": []
},
{
"id": "cmisc008j027619dd4yo1sjai",
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"parentId": "cmisc008j027319ddlelr06zo",
"isLeaf": false,
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"template": null,
"metadata": "{\"ID\":\"US20160168090A1;0250;1892842\",\"rsmi\":\"O=C(O[C:2](=[O:1])[C:13]([F:14])([F:15])[F:16])C(F)(F)F.[cH:3]1[cH:4][nH:5][c:6]2[cH:7][cH:8][cH:9][c:10]([Cl:11])[c:12]12>CN(C)C=O.O>[O:1]=[C:2]([c:3]1[cH:4][nH:5][c:6]2[cH:7][cH:8][cH:9][c:10]([Cl:11])[c:12]12)[C:13]([F:14])([F:15])[F:16]\"}",
"molecule": {
"id": "hky9tcb9fw41dq9r8c5e1xnh",
"inchikey": "BJHNBWVRFDXMNQ-UHFFFAOYSA-N",
"smiles": "O=C(c1c[nH]c2cccc(Cl)c12)C(F)(F)F"
},
"children": [
{
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"moleculeId": "clcr9j41wcwa2w1kq46pj3ws",
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "clcr9j41wcwa2w1kq46pj3ws",
"inchikey": "SVLZRCRXNHITBY-UHFFFAOYSA-N",
"smiles": "Clc1cccc2[nH]ccc12"
},
"children": []
},
{
"id": "cmisc008j027819dd1lqmucrl",
"routeId": "cmisc008i026z19dduvnkrxv5",
"moleculeId": "o7l3883vfjoaemwsaqxvbeoi",
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"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "QAEDZJGFFMLHHQ-UHFFFAOYSA-N",
"smiles": "O=C(OC(=O)C(F)(F)F)C(F)(F)F"
},
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}
]
}
]
},
{
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"parentId": "cmisc008i027119ddfsd3ylee",
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"molecule": {
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"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
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}
]
},
{
"id": "cmisc008i027219ddtu5ooehq",
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"moleculeId": "udse17jz8lvz89vxdq6qf65a",
"parentId": "cmisc008i027019ddp24z7xi2",
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"molecule": {
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"inchikey": "HVLUYXIJZLDNIS-UHFFFAOYSA-N",
"smiles": "NCCc1cccs1"
},
"children": []
}
]
}
}