Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Oc1cccc2ccc(N3CCOCC3)nc12
InChiKey
OBRGWSMLHPWHSI-UHFFFAOYSA-N
Route Signature
6a803ae0449f935a8058452bda53f4ab1058ffcd0bd2bc72b1b3e6ca387ffc17
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_5ef42c2408221056f3268e60",
"signature": "6a803ae0449f935a8058452bda53f4ab1058ffcd0bd2bc72b1b3e6ca387ffc17",
"contentHash": "0201d527818b904c2cb49c7d3695bc45cf34f0431d15f976caca04656fb8bac4",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_e732c9fab14230ce42f0f174",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08042",
"moleculeId": "sa_e06455d4863e6ae0c281f33f",
"smiles": "Oc1cccc2ccc(N3CCOCC3)nc12",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_e06455d4863e6ae0c281f33f",
"inchikey": "OBRGWSMLHPWHSI-UHFFFAOYSA-N",
"smiles": "Oc1cccc2ccc(N3CCOCC3)nc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8489",
"routeId": "sa_5ef42c2408221056f3268e60",
"moleculeId": "sa_e06455d4863e6ae0c281f33f",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e06455d4863e6ae0c281f33f",
"inchikey": "OBRGWSMLHPWHSI-UHFFFAOYSA-N",
"smiles": "Oc1cccc2ccc(N3CCOCC3)nc12"
},
"smiles": "Oc1cccc2ccc(N3CCOCC3)nc12",
"reactionStepId": "sa_28af8df10877740e401a7ab0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09266836B2;0399;1728859\",\"rsmi\":\"Cl[c:5]1[n:4][c:3]2[c:2]([OH:1])[cH:17][cH:16][cH:15][c:14]2[cH:13][cH:12]1.[NH:6]1[CH2:7][CH2:8][O:9][CH2:10][CH2:11]1>O>[OH:1][c:2]1[c:3]2[n:4][c:5]([N:6]3[CH2:7][CH2:8][O:9][CH2:10][CH2:11]3)[cH:12][cH:13][c:14]2[cH:15][cH:16][cH:17]1\"},\"mapped_reaction_smiles\":\"Cl[c:5]1[n:4][c:3]2[c:2]([OH:1])[cH:17][cH:16][cH:15][c:14]2[cH:13][cH:12]1.[NH:6]1[CH2:7][CH2:8][O:9][CH2:10][CH2:11]1>O>[OH:1][c:2]1[c:3]2[n:4][c:5]([N:6]3[CH2:7][CH2:8][O:9][CH2:10][CH2:11]3)[cH:12][cH:13][c:14]2[cH:15][cH:16][cH:17]1\"}",
"reactionStep": {
"id": "sa_28af8df10877740e401a7ab0",
"reactionHash": "c1ee7ed9011b5e45e524e52dc3cbec750a017775a25c0949f700a204ec5779ba"
},
"children": [
{
"id": "8490",
"routeId": "sa_5ef42c2408221056f3268e60",
"moleculeId": "sa_d89f6d9b56109757de01a88a",
"parentId": "8489",
"isLeaf": false,
"molecule": {
"id": "sa_d89f6d9b56109757de01a88a",
"inchikey": "HNUFDBQIXGQAEX-UHFFFAOYSA-N",
"smiles": "Oc1cccc2ccc(Cl)nc12"
},
"smiles": "Oc1cccc2ccc(Cl)nc12",
"reactionStepId": "sa_3579b0070e5be8d5c5be6a72",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09266836B2;0397;1728858\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:6].O[c:5]1[n:4][c:3]2[c:2]([OH:1])[cH:12][cH:11][cH:10][c:9]2[cH:8][cH:7]1>>[OH:1][c:2]1[c:3]2[n:4][c:5]([Cl:6])[cH:7][cH:8][c:9]2[cH:10][cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"O=P(Cl)(Cl)[Cl:6].O[c:5]1[n:4][c:3]2[c:2]([OH:1])[cH:12][cH:11][cH:10][c:9]2[cH:8][cH:7]1>>[OH:1][c:2]1[c:3]2[n:4][c:5]([Cl:6])[cH:7][cH:8][c:9]2[cH:10][cH:11][cH:12]1\"}",
"reactionStep": {
"id": "sa_3579b0070e5be8d5c5be6a72",
"reactionHash": "04d72aabcf2656ec207e88317106e02607cc33cce09d6f4911ff61d26e5e5bf2"
},
"children": [
{
"id": "8491",
"routeId": "sa_5ef42c2408221056f3268e60",
"moleculeId": "sa_312a7cd3d48a055e9bc98180",
"parentId": "8490",
"isLeaf": true,
"molecule": {
"id": "sa_312a7cd3d48a055e9bc98180",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"smiles": "O=P(Cl)(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8492",
"routeId": "sa_5ef42c2408221056f3268e60",
"moleculeId": "sa_2d2685fd25145cc811ca913d",
"parentId": "8490",
"isLeaf": true,
"molecule": {
"id": "sa_2d2685fd25145cc811ca913d",
"inchikey": "ZXZKYYHTWHJHFT-UHFFFAOYSA-N",
"smiles": "O=c1ccc2cccc(O)c2[nH]1"
},
"smiles": "Oc1ccc2cccc(O)c2n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8493",
"routeId": "sa_5ef42c2408221056f3268e60",
"moleculeId": "sa_39d71c291f7fdf13918cc969",
"parentId": "8489",
"isLeaf": true,
"molecule": {
"id": "sa_39d71c291f7fdf13918cc969",
"inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N",
"smiles": "C1COCCN1"
},
"smiles": "C1COCCN1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}