Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N=C(N)CC1(c2cccc3ccccc23)CCCC1
InChiKey
QDUFSPJZUNBBLS-UHFFFAOYSA-N
Route Content Hash
781773702b9abc5c5e611d38c903fa7045ed4fad4bd63cd926fa731d47c6bc4d
Route Signature
9fc5d7239054ddbd4e8bdd3ae2e1c11b822545563833bfbfb28eee6a64ec8cbf
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ass03fp7qddt3oil7ys",
"signature": "9fc5d7239054ddbd4e8bdd3ae2e1c11b822545563833bfbfb28eee6a64ec8cbf",
"contentHash": "781773702b9abc5c5e611d38c903fa7045ed4fad4bd63cd926fa731d47c6bc4d",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0asr03fo7qddgr1xt12h",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00492",
"moleculeId": "i1ixwqpbjrkiysuyubpjxw28",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "i1ixwqpbjrkiysuyubpjxw28",
"inchikey": "QDUFSPJZUNBBLS-UHFFFAOYSA-N",
"smiles": "N=C(N)CC1(c2cccc3ccccc23)CCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ass03fq7qddiq5ktzai",
"routeId": "cmisc0ass03fp7qddt3oil7ys",
"moleculeId": "i1ixwqpbjrkiysuyubpjxw28",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09045486B2;1276;1624771\",\"rsmi\":\"[N:1]#[C:2][CH2:4][C:5]1([c:6]2[cH:7][cH:8][cH:9][c:10]3[cH:11][cH:12][cH:13][cH:14][c:15]23)[CH2:16][CH2:17][CH2:18][CH2:19]1.[NH3:3]>CO.C[Al](C)C.Cc1ccccc1.ClCCl.Cl>[NH:1]=[C:2]([NH2:3])[CH2:4][C:5]1([c:6]2[cH:7][cH:8][cH:9][c:10]3[cH:11][cH:12][cH:13][cH:14][c:15]23)[CH2:16][CH2:17][CH2:18][CH2:19]1\"}",
"molecule": {
"id": "i1ixwqpbjrkiysuyubpjxw28",
"inchikey": "QDUFSPJZUNBBLS-UHFFFAOYSA-N",
"smiles": "N=C(N)CC1(c2cccc3ccccc23)CCCC1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
},
{
"id": "cmisc0ast03fs7qddh5eacqnh",
"routeId": "cmisc0ass03fp7qddt3oil7ys",
"moleculeId": "uagktbb6yd1ja0aast6q3txx",
"parentId": "cmisc0ass03fq7qddiq5ktzai",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09045486B2;1274;1624770\",\"rsmi\":\"CS(=O)(=O)O[CH2:3][C:4]1([c:5]2[cH:6][cH:7][cH:8][c:9]3[cH:10][cH:11][cH:12][cH:13][c:14]23)[CH2:15][CH2:16][CH2:17][CH2:18]1.[N:1]#[CH:2]>CCCCCC.CCOC(C)=O.CS(C)=O.[Na+]>[N:1]#[C:2][CH2:3][C:4]1([c:5]2[cH:6][cH:7][cH:8][c:9]3[cH:10][cH:11][cH:12][cH:13][c:14]23)[CH2:15][CH2:16][CH2:17][CH2:18]1\"}",
"molecule": {
"id": "uagktbb6yd1ja0aast6q3txx",
"inchikey": "XZMQGNNFWROMKF-UHFFFAOYSA-N",
"smiles": "N#CCC1(c2cccc3ccccc23)CCCC1"
},
"children": [
{
"id": "cmisc0ast03ft7qddn5up4w32",
"routeId": "cmisc0ass03fp7qddt3oil7ys",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc0ast03fs7qddh5eacqnh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisc0ast03fu7qdd8akiunek",
"routeId": "cmisc0ass03fp7qddt3oil7ys",
"moleculeId": "tzpasw0gk2xdththpqbznn7t",
"parentId": "cmisc0ast03fs7qddh5eacqnh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09045486B2;1272;1624769\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][C:7]1([c:8]2[cH:9][cH:10][cH:11][c:12]3[cH:13][cH:14][cH:15][cH:16][c:17]23)[CH2:18][CH2:19][CH2:20][CH2:21]1>CCCCCC.CCN(CC)CC.CCOC(C)=O.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][C:7]1([c:8]2[cH:9][cH:10][cH:11][c:12]3[cH:13][cH:14][cH:15][cH:16][c:17]23)[CH2:18][CH2:19][CH2:20][CH2:21]1\"}",
"molecule": {
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"inchikey": "RXDASJOMOLVDOL-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCC1(c2cccc3ccccc23)CCCC1"
},
"children": [
{
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"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc0ast03fw7qddr2jfw42g",
"routeId": "cmisc0ass03fp7qddt3oil7ys",
"moleculeId": "ak3qxqj7yf88sv5hrkbpm070",
"parentId": "cmisc0ast03fu7qdd8akiunek",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09045486B2;1270;1624768\",\"rsmi\":\"[O:1]=[CH:2][C:3]1([c:4]2[cH:5][cH:6][cH:7][c:8]3[cH:9][cH:10][cH:11][cH:12][c:13]23)[CH2:14][CH2:15][CH2:16][CH2:17]1>CCCCCC.CCOC(C)=O.CO.B.[Na+]>[OH:1][CH2:2][C:3]1([c:4]2[cH:5][cH:6][cH:7][c:8]3[cH:9][cH:10][cH:11][cH:12][c:13]23)[CH2:14][CH2:15][CH2:16][CH2:17]1\"}",
"molecule": {
"id": "ak3qxqj7yf88sv5hrkbpm070",
"inchikey": "NQGXVCNDKRHPEA-UHFFFAOYSA-N",
"smiles": "OCC1(c2cccc3ccccc23)CCCC1"
},
"children": [
{
"id": "cmisc0ast03fx7qddqnnzfa0r",
"routeId": "cmisc0ass03fp7qddt3oil7ys",
"moleculeId": "sgp1ihjy785y6tc15orynx2s",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09045486B2;1268;1624767\",\"rsmi\":\"CCOC(C)=[O:1].N#[C:2][C:3]1([c:4]2[cH:5][cH:6][cH:7][c:8]3[cH:9][cH:10][cH:11][cH:12][c:13]23)[CH2:14][CH2:15][CH2:16][CH2:17]1>CC(C)C[Al+]CC(C)C.CCCCCC.ClCCl.[HH]>[O:1]=[CH:2][C:3]1([c:4]2[cH:5][cH:6][cH:7][c:8]3[cH:9][cH:10][cH:11][cH:12][c:13]23)[CH2:14][CH2:15][CH2:16][CH2:17]1\"}",
"molecule": {
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"inchikey": "IRQDGWSLYRFYLR-UHFFFAOYSA-N",
"smiles": "O=CC1(c2cccc3ccccc23)CCCC1"
},
"children": [
{
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"parentId": "cmisc0ast03fx7qddqnnzfa0r",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "x7oql1e1yu7emj8wavga59ni",
"inchikey": "XEKOWRVHYACXOJ-UHFFFAOYSA-N",
"smiles": "CCOC(C)=O"
},
"children": []
},
{
"id": "cmisc0asu03fz7qdda6do3rrs",
"routeId": "cmisc0ass03fp7qddt3oil7ys",
"moleculeId": "izj0zn9q4v3cdlo7uz5nkeic",
"parentId": "cmisc0ast03fx7qddqnnzfa0r",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09045486B2;1266;1624766\",\"rsmi\":\"Br[CH2:14][CH2:15][CH2:16][CH2:17]Br.[N:1]#[C:2][CH2:3][c:4]1[cH:5][cH:6][cH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]12>CCCCCC.CCOC(C)=O.CS(C)=O.[HH].[Na+]>[N:1]#[C:2][C:3]1([c:4]2[cH:5][cH:6][cH:7][c:8]3[cH:9][cH:10][cH:11][cH:12][c:13]23)[CH2:14][CH2:15][CH2:16][CH2:17]1\"}",
"molecule": {
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"inchikey": "PSUNHYLHPCPQLC-UHFFFAOYSA-N",
"smiles": "N#CC1(c2cccc3ccccc23)CCCC1"
},
"children": [
{
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"molecule": {
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"inchikey": "ULTHEAFYOOPTTB-UHFFFAOYSA-N",
"smiles": "BrCCCCBr"
},
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{
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"molecule": {
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"smiles": "N#CCc1cccc2ccccc12"
},
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}
]
}
]
}
]
}
]
}
]
}
]
}
}