Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)NC(=O)C1(c2ccc(Br)cc2)CC1
InChiKey
MEVAITBPBRVVFM-UHFFFAOYSA-N
Route Content Hash
a6cc8e1665d85ddc93a8b36825c129df0075e6386ed31cad0dc50b88c2ef56af
Route Signature
f85084b581fb4c6aa8dc2f783a8dc23488fd9dfc7bbf02b7e53d4e97075edb2e
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ctz00iwa8dde4vgk70e",
"signature": "0e46f854ce7106361a8510864d8979e7e4be4e3752d1a88b0f2e14883ef56a03",
"contentHash": "c911fd9d91c1fcc3fb093b64794c263f1aac97345dec88b4edd148eeb643ed7c",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cty00ita8ddhfwjon89",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-06397",
"moleculeId": "lgg14fit9c9gof0t3s29mobd",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lgg14fit9c9gof0t3s29mobd",
"inchikey": "MEVAITBPBRVVFM-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)NC(=O)C1(c2ccc(Br)cc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0ctz00ixa8ddspl4p27h",
"routeId": "cmisc0ctz00iwa8dde4vgk70e",
"moleculeId": "lgg14fit9c9gof0t3s29mobd",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120258987A1;0433;1284110\",\"rsmi\":\"O[C:6](=[O:7])[C:8]1([c:9]2[cH:10][cH:11][c:12]([Br:13])[cH:14][cH:15]2)[CH2:16][CH2:17]1.[CH3:1][S:2](=[O:3])(=[O:4])[NH2:5]>C1CCOC1.ClCCl.O.O=S(Cl)Cl.[HH].[Na+]>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][C:6](=[O:7])[C:8]1([c:9]2[cH:10][cH:11][c:12]([Br:13])[cH:14][cH:15]2)[CH2:16][CH2:17]1\"}",
"molecule": {
"id": "lgg14fit9c9gof0t3s29mobd",
"inchikey": "MEVAITBPBRVVFM-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)NC(=O)C1(c2ccc(Br)cc2)CC1"
},
"children": [
{
"id": "cmisc0ctz00iya8dd3beuovol",
"routeId": "cmisc0ctz00iwa8dde4vgk70e",
"moleculeId": "b3x8lyy1sqodb5vpxh98464p",
"parentId": "cmisc0ctz00ixa8ddspl4p27h",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3x8lyy1sqodb5vpxh98464p",
"inchikey": "HNQIVZYLYMDVSB-UHFFFAOYSA-N",
"smiles": "CS(N)(=O)=O"
},
"children": []
},
{
"id": "cmisc0cu000iza8ddvja9evj4",
"routeId": "cmisc0ctz00iwa8dde4vgk70e",
"moleculeId": "eqil1r3rnuxbwpenok6v0ino",
"parentId": "cmisc0ctz00ixa8ddspl4p27h",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120258987A1;0427;1284105\",\"rsmi\":\"N#[C:2][C:4]1([c:5]2[cH:6][cH:7][c:8]([Br:9])[cH:10][cH:11]2)[CH2:12][CH2:13]1.OCC[OH:1].[OH2:3]>[K+].O>[O:1]=[C:2]([OH:3])[C:4]1([c:5]2[cH:6][cH:7][c:8]([Br:9])[cH:10][cH:11]2)[CH2:12][CH2:13]1\"}",
"molecule": {
"id": "eqil1r3rnuxbwpenok6v0ino",
"inchikey": "BYJIXWOWTNEVFO-UHFFFAOYSA-N",
"smiles": "O=C(O)C1(c2ccc(Br)cc2)CC1"
},
"children": [
{
"id": "cmisc0cu000j0a8ddpv5kwuhc",
"routeId": "cmisc0ctz00iwa8dde4vgk70e",
"moleculeId": "lwmig2yynjirspsutb03jwe0",
"parentId": "cmisc0cu000iza8ddvja9evj4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lwmig2yynjirspsutb03jwe0",
"inchikey": "BWPZBXQENXGRQV-UHFFFAOYSA-N",
"smiles": "N#CC1(c2ccc(Br)cc2)CC1"
},
"children": []
},
{
"id": "cmisc0cu000j1a8ddqdcbcxk8",
"routeId": "cmisc0ctz00iwa8dde4vgk70e",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisc0cu000iza8ddvja9evj4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
},
{
"id": "cmisc0cu000j2a8dds9hcuhhl",
"routeId": "cmisc0ctz00iwa8dde4vgk70e",
"moleculeId": "tk01vcqvdbi91gdmuscr5z5t",
"parentId": "cmisc0cu000iza8ddvja9evj4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tk01vcqvdbi91gdmuscr5z5t",
"inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N",
"smiles": "OCCO"
},
"children": []
}
]
}
]
}
}