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 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzvj00tp19ddpxbxg7mb",
"signature": "f85084b581fb4c6aa8dc2f783a8dc23488fd9dfc7bbf02b7e53d4e97075edb2e",
"contentHash": "a6cc8e1665d85ddc93a8b36825c129df0075e6386ed31cad0dc50b88c2ef56af",
"length": 3,
"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": "cmisbzzvj00tq19ddm1bhbh5q",
"routeId": "cmisbzzvj00tp19ddpxbxg7mb",
"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": "cmisbzzvj00tr19dd9lk8p768",
"routeId": "cmisbzzvj00tp19ddpxbxg7mb",
"moleculeId": "b3x8lyy1sqodb5vpxh98464p",
"parentId": "cmisbzzvj00tq19ddm1bhbh5q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3x8lyy1sqodb5vpxh98464p",
"inchikey": "HNQIVZYLYMDVSB-UHFFFAOYSA-N",
"smiles": "CS(N)(=O)=O"
},
"children": []
},
{
"id": "cmisbzzvj00ts19dd285pu3am",
"routeId": "cmisbzzvj00tp19ddpxbxg7mb",
"moleculeId": "eqil1r3rnuxbwpenok6v0ino",
"parentId": "cmisbzzvj00tq19ddm1bhbh5q",
"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": "cmisbzzvk00tt19ddjijpzskj",
"routeId": "cmisbzzvj00tp19ddpxbxg7mb",
"moleculeId": "lwmig2yynjirspsutb03jwe0",
"parentId": "cmisbzzvj00ts19dd285pu3am",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120258987A1;0426;1284104\",\"rsmi\":\"Br[CH2:11][CH2:12]Br.[N:1]#[C:2][CH2:3][c:4]1[cH:5][cH:6][c:7]([Br:8])[cH:9][cH:10]1>CCCC[N+](CCCC)(CCCC)CCCC.Cc1ccccc1.O.Br.[K+].O>[N:1]#[C:2][C:3]1([c:4]2[cH:5][cH:6][c:7]([Br:8])[cH:9][cH:10]2)[CH2:11][CH2:12]1\"}",
"molecule": {
"id": "lwmig2yynjirspsutb03jwe0",
"inchikey": "BWPZBXQENXGRQV-UHFFFAOYSA-N",
"smiles": "N#CC1(c2ccc(Br)cc2)CC1"
},
"children": [
{
"id": "cmisbzzvk00tw19dd6ql3mbza",
"routeId": "cmisbzzvj00tp19ddpxbxg7mb",
"moleculeId": "xt61gi8yircyk437zxud6zpu",
"parentId": "cmisbzzvk00tt19ddjijpzskj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xt61gi8yircyk437zxud6zpu",
"inchikey": "PAAZPARNPHGIKF-UHFFFAOYSA-N",
"smiles": "BrCCBr"
},
"children": []
},
{
"id": "cmisbzzvk00tx19ddut1oditg",
"routeId": "cmisbzzvj00tp19ddpxbxg7mb",
"moleculeId": "la6zmb8xqyqjpy6qqhx4wmoc",
"parentId": "cmisbzzvk00tt19ddjijpzskj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "la6zmb8xqyqjpy6qqhx4wmoc",
"inchikey": "MFHFWRBXPQDZSA-UHFFFAOYSA-N",
"smiles": "N#CCc1ccc(Br)cc1"
},
"children": []
}
]
},
{
"id": "cmisbzzvk00tu19ddf067zwie",
"routeId": "cmisbzzvj00tp19ddpxbxg7mb",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisbzzvj00ts19dd285pu3am",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
},
{
"id": "cmisbzzvk00tv19ddwyn3o1c5",
"routeId": "cmisbzzvj00tp19ddpxbxg7mb",
"moleculeId": "tk01vcqvdbi91gdmuscr5z5t",
"parentId": "cmisbzzvj00ts19dd285pu3am",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tk01vcqvdbi91gdmuscr5z5t",
"inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N",
"smiles": "OCCO"
},
"children": []
}
]
}
]
}
}