Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(OCc1ccccc1)N1CC[C@H]2CCCNC[C@H]21
InChiKey
SPVCUIHUEABWQP-HUUCEWRRSA-N
Route Content Hash
e4403164d05eb7d653839935745cf9890db32a383fc329dc79ed9e6f8f118287
Route Signature
a8d957a2a3d8cf2419406f3c936902d7f40c1f25b9f0a003d2527fcd333c40dc
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": "cmisbztb9024dxvddptke7ogy",
"signature": "a8d957a2a3d8cf2419406f3c936902d7f40c1f25b9f0a003d2527fcd333c40dc",
"contentHash": "e4403164d05eb7d653839935745cf9890db32a383fc329dc79ed9e6f8f118287",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbztb9024cxvddf6a771jm",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-178/190",
"moleculeId": "rhjggedmwv5lbegzdbuj479s",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "rhjggedmwv5lbegzdbuj479s",
"inchikey": "SPVCUIHUEABWQP-HUUCEWRRSA-N",
"smiles": "O=C(OCc1ccccc1)N1CC[C@H]2CCCNC[C@H]21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbztb9024exvdddmdgwqlm",
"routeId": "cmisbztb9024dxvddptke7ogy",
"moleculeId": "rhjggedmwv5lbegzdbuj479s",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "rhjggedmwv5lbegzdbuj479s",
"inchikey": "SPVCUIHUEABWQP-HUUCEWRRSA-N",
"smiles": "O=C(OCc1ccccc1)N1CC[C@H]2CCCNC[C@H]21"
},
"children": [
{
"id": "cmisbztb9024fxvdd0dk5utxj",
"routeId": "cmisbztb9024dxvddptke7ogy",
"moleculeId": "q8jsote1se1lsi779l9qzgr2",
"parentId": "cmisbztb9024exvdddmdgwqlm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "q8jsote1se1lsi779l9qzgr2",
"inchikey": "STKMRMGRDHAZIX-DHIUTWEWSA-N",
"smiles": "O=C(OCc1ccccc1)N1CC[C@H]2CCCN(CCc3ccccc3)C[C@H]21"
},
"children": [
{
"id": "cmisbztb9024gxvddyxju3xaw",
"routeId": "cmisbztb9024dxvddptke7ogy",
"moleculeId": "ajpye5etjcbvu8nzkwwrcytx",
"parentId": "cmisbztb9024fxvdd0dk5utxj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ajpye5etjcbvu8nzkwwrcytx",
"inchikey": "HSDAJNMJOMSNEV-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OCc1ccccc1"
},
"children": []
},
{
"id": "cmisbztb9024hxvdd4333joxi",
"routeId": "cmisbztb9024dxvddptke7ogy",
"moleculeId": "t4c1r6iwrfc9l2qys6w40hkv",
"parentId": "cmisbztb9024fxvdd0dk5utxj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "t4c1r6iwrfc9l2qys6w40hkv",
"inchikey": "HIJHWAJALGSHLA-HZPDHXFCSA-N",
"smiles": "c1ccc(CCN2CCC[C@@H]3CCN[C@@H]3C2)cc1"
},
"children": [
{
"id": "cmisbztba024ixvddrq70j91p",
"routeId": "cmisbztb9024dxvddptke7ogy",
"moleculeId": "y4oc8ywc0iuuko7117rtu2ah",
"parentId": "cmisbztb9024hxvdd4333joxi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y4oc8ywc0iuuko7117rtu2ah",
"inchikey": "JGFZNNIVVJXRND-UHFFFAOYSA-N",
"smiles": "CCN(C(C)C)C(C)C"
},
"children": []
},
{
"id": "cmisbztba024jxvdd7rlqgw1x",
"routeId": "cmisbztb9024dxvddptke7ogy",
"moleculeId": "yydf5eqnwkd93ld1vlg0be58",
"parentId": "cmisbztb9024hxvdd4333joxi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yydf5eqnwkd93ld1vlg0be58",
"inchikey": "CLZISMQKJZCZDN-UHFFFAOYSA-N",
"smiles": "CN(C)C(=[O+]n1nnc2ccccc21)N(C)C"
},
"children": []
},
{
"id": "cmisbztba024kxvddg7iz2x79",
"routeId": "cmisbztb9024dxvddptke7ogy",
"moleculeId": "eicq76l524ihu5ktdh06bpja",
"parentId": "cmisbztb9024hxvdd4333joxi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "eicq76l524ihu5ktdh06bpja",
"inchikey": "ASOKPJOREAFHNY-UHFFFAOYSA-N",
"smiles": "On1nnc2ccccc21"
},
"children": [
{
"id": "cmisbztba024lxvdd9sgrawxt",
"routeId": "cmisbztb9024dxvddptke7ogy",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisbztba024kxvddg7iz2x79",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"children": []
},
{
"id": "cmisbztba024mxvdd6qnchho1",
"routeId": "cmisbztb9024dxvddptke7ogy",
"moleculeId": "dpr87lcmdsdtgy3t564dj5sh",
"parentId": "cmisbztba024kxvddg7iz2x79",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dpr87lcmdsdtgy3t564dj5sh",
"inchikey": "DFXQXFGFOLXAPO-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1"
},
"children": []
}
]
}
]
}
]
}
]
}
}