Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(-c4ccc(N=S(C)(=O)N5CCCC5)cc4)cc3)nc21
InChiKey
GEVBQBLZEOJJHV-YUWLYDJSSA-N
Route Content Hash
1bbbb773a69027e923a8e051ccc8cddac592a2941177aa6c5dca3ba980ceede0
Route Signature
bca0c98b9c96e8ce36f3192c26288e62f85c84eda53e06a6efd876948e93e1ff
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt1000t7xvdd14l4dh09",
"signature": "bca0c98b9c96e8ce36f3192c26288e62f85c84eda53e06a6efd876948e93e1ff",
"contentHash": "1bbbb773a69027e923a8e051ccc8cddac592a2941177aa6c5dca3ba980ceede0",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisbzt1000t6xvdd1rm0wzl6",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-068/190",
"moleculeId": "l5ejk1wqjpcbxepkq72lmfhf",
"routeLength": 4,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "l5ejk1wqjpcbxepkq72lmfhf",
"inchikey": "GEVBQBLZEOJJHV-YUWLYDJSSA-N",
"smiles": "C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(-c4ccc(N=S(C)(=O)N5CCCC5)cc4)cc3)nc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt1100t8xvdd3yi52x33",
"routeId": "cmisbzt1000t7xvdd14l4dh09",
"moleculeId": "l5ejk1wqjpcbxepkq72lmfhf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "l5ejk1wqjpcbxepkq72lmfhf",
"inchikey": "GEVBQBLZEOJJHV-YUWLYDJSSA-N",
"smiles": "C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(-c4ccc(N=S(C)(=O)N5CCCC5)cc4)cc3)nc21"
},
"children": [
{
"id": "cmisbzt1100t9xvdd0wvey4bq",
"routeId": "cmisbzt1000t7xvdd14l4dh09",
"moleculeId": "j9esfaf4b66dcmxa0f4kc0vv",
"parentId": "cmisbzt1100t8xvdd3yi52x33",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "j9esfaf4b66dcmxa0f4kc0vv",
"inchikey": "YWRNLGJAKHHQHK-OQUNMALSSA-N",
"smiles": "CC1(C)OB(c2ccc(-c3nc4c(cc3Cl)nc(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)n4COCC[Si](C)(C)C)cc2)OC1(C)C"
},
"children": [
{
"id": "cmisbzt1100tbxvddn3vgwrl8",
"routeId": "cmisbzt1000t7xvdd14l4dh09",
"moleculeId": "u2u6hpq3b26ycvvnndtmzfg8",
"parentId": "cmisbzt1100t9xvdd0wvey4bq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u2u6hpq3b26ycvvnndtmzfg8",
"inchikey": "UOJCDDLTVQJPGH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)OC1(C)C"
},
"children": []
},
{
"id": "cmisbzt1100tcxvdd9bvwqkky",
"routeId": "cmisbzt1000t7xvdd14l4dh09",
"moleculeId": "fi3zttrpyasraz6k8iv549yi",
"parentId": "cmisbzt1100t9xvdd0wvey4bq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "fi3zttrpyasraz6k8iv549yi",
"inchikey": "JNNUCBXQAMEEBI-KBUPBQIOSA-N",
"smiles": "C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(I)nc21"
},
"children": [
{
"id": "cmisbzt1200tfxvddn3t4ybpe",
"routeId": "cmisbzt1000t7xvdd14l4dh09",
"moleculeId": "i3p780jzwe7clhkhiwpxeawb",
"parentId": "cmisbzt1100tcxvdd9bvwqkky",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "i3p780jzwe7clhkhiwpxeawb",
"inchikey": "MLZHEHPWIFVXTG-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)CCOCn1c(S(C)(=O)=O)nc2cc(Cl)c(I)nc21"
},
"children": [
{
"id": "cmisbzt1200thxvddanqf0c7p",
"routeId": "cmisbzt1000t7xvdd14l4dh09",
"moleculeId": "bmeknhm6u5rwnx0bmijmra1v",
"parentId": "cmisbzt1200tfxvddn3t4ybpe",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bmeknhm6u5rwnx0bmijmra1v",
"inchikey": "CGPYBQNRXLDREJ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1nc2nc(I)c(Cl)cc2[nH]1"
},
"children": []
},
{
"id": "cmisbzt1200tixvdd4nk6ofvs",
"routeId": "cmisbzt1000t7xvdd14l4dh09",
"moleculeId": "k2f21ng76sl1n7wgze2cepa2",
"parentId": "cmisbzt1200tfxvddn3t4ybpe",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k2f21ng76sl1n7wgze2cepa2",
"inchikey": "BPXKZEMBEZGUAH-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)CCOCCl"
},
"children": []
}
]
},
{
"id": "cmisbzt1200tgxvddkk55fzl4",
"routeId": "cmisbzt1000t7xvdd14l4dh09",
"moleculeId": "m1kk2ngjc5ikg7hyjon11hu7",
"parentId": "cmisbzt1100tcxvdd9bvwqkky",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m1kk2ngjc5ikg7hyjon11hu7",
"inchikey": "KLDXJTOLSGUMSJ-KVTDHHQDSA-N",
"smiles": "O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzt1100taxvddh0f39bzk",
"routeId": "cmisbzt1000t7xvdd14l4dh09",
"moleculeId": "bmn9epn3uu3tpf00tjkqb6eh",
"parentId": "cmisbzt1100t8xvdd3yi52x33",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "bmn9epn3uu3tpf00tjkqb6eh",
"inchikey": "MTUIYZHYBZBAJL-UHFFFAOYSA-N",
"smiles": "CS(=O)(=Nc1ccc(Br)cc1)N1CCCC1"
},
"children": [
{
"id": "cmisbzt1100tdxvddlvqgs753",
"routeId": "cmisbzt1000t7xvdd14l4dh09",
"moleculeId": "ax82wb56sk449x2y8z5kwwgp",
"parentId": "cmisbzt1100taxvddh0f39bzk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ax82wb56sk449x2y8z5kwwgp",
"inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N",
"smiles": "C1CCNC1"
},
"children": []
},
{
"id": "cmisbzt1200texvdd86ty1j0t",
"routeId": "cmisbzt1000t7xvdd14l4dh09",
"moleculeId": "c6scobbpl2ek1sm9mkm25gxp",
"parentId": "cmisbzt1100taxvddh0f39bzk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c6scobbpl2ek1sm9mkm25gxp",
"inchikey": "IXNICKWMYNPXLN-UHFFFAOYSA-N",
"smiles": "CS(=O)Nc1ccc(Br)cc1"
},
"children": []
}
]
}
]
}
}