Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(Oc2ccc3ccccc3c2)C1
InChiKey
ZTLGCVIYSIOZND-UHFFFAOYSA-N
Route Content Hash
6ef6f06fc0696bcd43cee0b004aa60e0a94c06ff99ab6e0e17029436bb3c656e
Route Signature
49d8d1044a60e66abbf031fa82738d8515688dce3ba2aa27e92482b17f678530
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": "cmisc009a02a219ddq92ay1ar",
"signature": "49d8d1044a60e66abbf031fa82738d8515688dce3ba2aa27e92482b17f678530",
"contentHash": "6ef6f06fc0696bcd43cee0b004aa60e0a94c06ff99ab6e0e17029436bb3c656e",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc009902a119ddaz67oxgo",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01224",
"moleculeId": "lkqc2cez35yo0lwzr1jtigyj",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lkqc2cez35yo0lwzr1jtigyj",
"inchikey": "ZTLGCVIYSIOZND-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(Oc2ccc3ccccc3c2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc009a02a319dd4oo6una1",
"routeId": "cmisc009a02a219ddq92ay1ar",
"moleculeId": "lkqc2cez35yo0lwzr1jtigyj",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060160788A1;0169;368435\",\"rsmi\":\"CS(=O)(=O)O[CH:12]1[CH2:11][CH2:10][N:9]([C:7]([c:6]2[c:5]([O:4][CH:2]([CH3:1])[CH3:3])[cH:32][cH:31][c:26]([S:27]([CH3:28])(=[O:29])=[O:30])[cH:25]2)=[O:8])[CH2:24]1.[OH:13][c:14]1[cH:15][c:16]2[cH:17][cH:18][cH:19][cH:20][c:21]2[cH:22][cH:23]1>>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([C:7](=[O:8])[N:9]2[CH2:10][CH2:11][CH:12]([O:13][c:14]3[cH:15][c:16]4[cH:17][cH:18][cH:19][cH:20][c:21]4[cH:22][cH:23]3)[CH2:24]2)[cH:25][c:26]([S:27]([CH3:28])(=[O:29])=[O:30])[cH:31][cH:32]1\"}",
"molecule": {
"id": "lkqc2cez35yo0lwzr1jtigyj",
"inchikey": "ZTLGCVIYSIOZND-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(Oc2ccc3ccccc3c2)C1"
},
"children": [
{
"id": "cmisc009a02a419dd87kouygo",
"routeId": "cmisc009a02a219ddq92ay1ar",
"moleculeId": "up0e236bb1shbt66rilwxjj4",
"parentId": "cmisc009a02a319dd4oo6una1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060160788A1;0159;368430\",\"rsmi\":\"Cl[S:14]([CH3:15])(=[O:16])=[O:17].[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([C:7](=[O:8])[N:9]2[CH2:10][CH2:11][CH:12]([OH:13])[CH2:18]2)[cH:19][c:20]([S:21]([CH3:22])(=[O:23])=[O:24])[cH:25][cH:26]1>>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([C:7](=[O:8])[N:9]2[CH2:10][CH2:11][CH:12]([O:13][S:14]([CH3:15])(=[O:16])=[O:17])[CH2:18]2)[cH:19][c:20]([S:21]([CH3:22])(=[O:23])=[O:24])[cH:25][cH:26]1\"}",
"molecule": {
"id": "up0e236bb1shbt66rilwxjj4",
"inchikey": "VOYHEIKYKOCTRL-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(OS(C)(=O)=O)C1"
},
"children": [
{
"id": "cmisc009b02a619dddtaa3fbm",
"routeId": "cmisc009a02a219ddq92ay1ar",
"moleculeId": "povshiwbcsgbgjr2j4p0z9r7",
"parentId": "cmisc009a02a419dd87kouygo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060160788A1;0147;368424\",\"rsmi\":\"O[C:7]([c:6]1[c:5]([O:4][CH:2]([CH3:1])[CH3:3])[cH:22][cH:21][c:16]([S:17]([CH3:18])(=[O:19])=[O:20])[cH:15]1)=[O:8].[NH:9]1[CH2:10][CH2:11][CH:12]([OH:13])[CH2:14]1>>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([C:7](=[O:8])[N:9]2[CH2:10][CH2:11][CH:12]([OH:13])[CH2:14]2)[cH:15][c:16]([S:17]([CH3:18])(=[O:19])=[O:20])[cH:21][cH:22]1\"}",
"molecule": {
"id": "povshiwbcsgbgjr2j4p0z9r7",
"inchikey": "IPCFLRRLLCPROB-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(O)C1"
},
"children": [
{
"id": "cmisc009b02a819dd7zrqmxrr",
"routeId": "cmisc009a02a219ddq92ay1ar",
"moleculeId": "omxpv9hdaghxnybwg9fig8sn",
"parentId": "cmisc009b02a619dddtaa3fbm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060160788A1;0097;368404\",\"rsmi\":\"Cl[c:5]1[c:6]([C:7](=[O:8])[OH:9])[cH:10][c:11]([S:12]([CH3:13])(=[O:14])=[O:15])[cH:16][cH:17]1.[CH3:1][CH:2]([CH3:3])[OH:4]>CCN(CC)CC>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([C:7](=[O:8])[OH:9])[cH:10][c:11]([S:12]([CH3:13])(=[O:14])=[O:15])[cH:16][cH:17]1\"}",
"molecule": {
"id": "omxpv9hdaghxnybwg9fig8sn",
"inchikey": "NWXBHCBBFZOTOQ-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)O"
},
"children": [
{
"id": "cmisc009b02aa19dd3eafu1vq",
"routeId": "cmisc009a02a219ddq92ay1ar",
"moleculeId": "guiq4uormtv4ipif7d8q3r7y",
"parentId": "cmisc009b02a819dd7zrqmxrr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "guiq4uormtv4ipif7d8q3r7y",
"inchikey": "KFZMGEQAYNKOFK-UHFFFAOYSA-N",
"smiles": "CC(C)O"
},
"children": []
},
{
"id": "cmisc009b02ab19ddzjrzfach",
"routeId": "cmisc009a02a219ddq92ay1ar",
"moleculeId": "sf8tee62egqua54umswkswrk",
"parentId": "cmisc009b02a819dd7zrqmxrr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060160788A1;0095;368403\",\"rsmi\":\"[CH3:1][S:2][c:5]1[cH:6][c:7]([C:8](=[O:9])[OH:10])[c:11]([Cl:12])[cH:13][cH:14]1.OS(O[OH:4])=[O:3]>CO.[K+]>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][c:7]([C:8](=[O:9])[OH:10])[c:11]([Cl:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "sf8tee62egqua54umswkswrk",
"inchikey": "SKWDIXBVQATQSG-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1"
},
"children": [
{
"id": "cmisc009b02ac19ddxg8cnxc0",
"routeId": "cmisc009a02a219ddq92ay1ar",
"moleculeId": "a2l22en1kxa9dcss60j7bni4",
"parentId": "cmisc009b02ab19ddzjrzfach",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a2l22en1kxa9dcss60j7bni4",
"inchikey": "HJDZJDJRUVAYTR-UHFFFAOYSA-N",
"smiles": "CSc1ccc(Cl)c(C(=O)O)c1"
},
"children": []
},
{
"id": "cmisc009b02ad19ddtlqpq4uh",
"routeId": "cmisc009a02a219ddq92ay1ar",
"moleculeId": "s68nx23093ildj33cxme8xnl",
"parentId": "cmisc009b02ab19ddzjrzfach",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s68nx23093ildj33cxme8xnl",
"inchikey": "AYSIGUCDFZQVQT-UHFFFAOYSA-N",
"smiles": "O=S(O)OO"
},
"children": []
}
]
}
]
},
{
"id": "cmisc009b02a919ddfzrwi11l",
"routeId": "cmisc009a02a219ddq92ay1ar",
"moleculeId": "n24mxdabkngac4rnnl6syisw",
"parentId": "cmisc009b02a619dddtaa3fbm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n24mxdabkngac4rnnl6syisw",
"inchikey": "JHHZLHWJQPUNKB-UHFFFAOYSA-N",
"smiles": "OC1CCNC1"
},
"children": []
}
]
},
{
"id": "cmisc009b02a719ddlkozkown",
"routeId": "cmisc009a02a219ddq92ay1ar",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc009a02a419dd87kouygo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
}
]
},
{
"id": "cmisc009a02a519ddqqaqi59l",
"routeId": "cmisc009a02a219ddq92ay1ar",
"moleculeId": "lbtz8j9a1fc5y11p9kwuu95e",
"parentId": "cmisc009a02a319dd4oo6una1",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "lbtz8j9a1fc5y11p9kwuu95e",
"inchikey": "JWAZRIHNYRIHIV-UHFFFAOYSA-N",
"smiles": "Oc1ccc2ccccc2c1"
},
"children": []
}
]
}
}