Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCCCCCNC(=O)C=C(c1ccccc1)c1ccc(N)cc1
InChiKey
AIDQCZJLNXLPBK-UHFFFAOYSA-N
Route Content Hash
d45f9f129a953985a10a72921e39bf0daf0cd18acb4839d7dc802691a1de7de6
Route Signature
6623f81d8fb6fbdcf95d75678def8f431403b6771df3575579bc4b4fd4dd41c8
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": "cmisc0abw01lu7qdd5gwcud8k",
"signature": "6623f81d8fb6fbdcf95d75678def8f431403b6771df3575579bc4b4fd4dd41c8",
"contentHash": "d45f9f129a953985a10a72921e39bf0daf0cd18acb4839d7dc802691a1de7de6",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0abw01lt7qdd7kcizshk",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02359",
"moleculeId": "y47w3sap25ss75gvyme1nyk1",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "y47w3sap25ss75gvyme1nyk1",
"inchikey": "AIDQCZJLNXLPBK-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCNC(=O)C=C(c1ccccc1)c1ccc(N)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0abx01lv7qddmfuwwezd",
"routeId": "cmisc0abw01lu7qdd5gwcud8k",
"moleculeId": "y47w3sap25ss75gvyme1nyk1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04342781;;98346\",\"rsmi\":\"O=[N+:26]([O-])[c:25]1[cH:24][cH:23][c:22]([C:15](=[CH:14][C:12]([NH:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])=[O:13])[c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[cH:28][cH:27]1>CC(=O)O.[Fe]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][NH:11][C:12](=[O:13])[CH:14]=[C:15]([c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)[c:22]1[cH:23][cH:24][c:25]([NH2:26])[cH:27][cH:28]1\"}",
"molecule": {
"id": "y47w3sap25ss75gvyme1nyk1",
"inchikey": "AIDQCZJLNXLPBK-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCNC(=O)C=C(c1ccccc1)c1ccc(N)cc1"
},
"children": [
{
"id": "cmisc0abx01lw7qddsr0u5s2w",
"routeId": "cmisc0abw01lu7qdd5gwcud8k",
"moleculeId": "rq5j4by4irtuujdktrhl6x17",
"parentId": "cmisc0abx01lv7qddmfuwwezd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04342781;;98342\",\"rsmi\":\"Cl[C:12](=[O:13])[CH:14]=[C:15]([c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)[c:22]1[cH:23][cH:24][c:25]([N+:26](=[O:27])[O-:28])[cH:29][cH:30]1.[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][NH2:11]>C1CCOC1>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][NH:11][C:12](=[O:13])[CH:14]=[C:15]([c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)[c:22]1[cH:23][cH:24][c:25]([N+:26](=[O:27])[O-:28])[cH:29][cH:30]1\"}",
"molecule": {
"id": "rq5j4by4irtuujdktrhl6x17",
"inchikey": "AHQJKGMGNWPAOY-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCNC(=O)C=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1"
},
"children": [
{
"id": "cmisc0abx01lx7qddlo48ufjq",
"routeId": "cmisc0abw01lu7qdd5gwcud8k",
"moleculeId": "vp1v0sqshjnztg424bo063lu",
"parentId": "cmisc0abx01lw7qddsr0u5s2w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vp1v0sqshjnztg424bo063lu",
"inchikey": "MHZGKXUYDGKKIU-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCN"
},
"children": []
},
{
"id": "cmisc0abx01ly7qddqtwbye3l",
"routeId": "cmisc0abw01lu7qdd5gwcud8k",
"moleculeId": "yzraa3qpiqe7g89szxa0h6kc",
"parentId": "cmisc0abx01lw7qddsr0u5s2w",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04342781;;98341\",\"rsmi\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[CH:4]=[C:5]([c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[c:12]1[cH:13][cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1>c1ccccc1>[O:1]=[C:2]([Cl:3])[CH:4]=[C:5]([c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[c:12]1[cH:13][cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "yzraa3qpiqe7g89szxa0h6kc",
"inchikey": "YVUBOQWATZZYAN-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1"
},
"children": [
{
"id": "cmisc0aby01lz7qddgwc37hwf",
"routeId": "cmisc0abw01lu7qdd5gwcud8k",
"moleculeId": "k5qxun2gavm3kv8jgc52ixay",
"parentId": "cmisc0abx01ly7qddqtwbye3l",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04342781;;98340\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH:4]=[C:5]([c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[c:12]1[cH:13][cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1>CCO.O.[K+].O>[O:1]=[C:2]([OH:3])[CH:4]=[C:5]([c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[c:12]1[cH:13][cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "k5qxun2gavm3kv8jgc52ixay",
"inchikey": "LDKNEGCCRUVKMM-UHFFFAOYSA-N",
"smiles": "O=C(O)C=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1"
},
"children": [
{
"id": "cmisc0aby01m17qdd16fcg09g",
"routeId": "cmisc0abw01lu7qdd5gwcud8k",
"moleculeId": "upvjslpipbbvhdkj4wi9lk9u",
"parentId": "cmisc0aby01lz7qddgwc37hwf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "upvjslpipbbvhdkj4wi9lk9u",
"inchikey": "XEKGHLBHNMAJKY-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1"
},
"children": []
}
]
},
{
"id": "cmisc0aby01m07qddny68ik3y",
"routeId": "cmisc0abw01lu7qdd5gwcud8k",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc0abx01ly7qddqtwbye3l",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
}
]
}
]
}
}