Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1ccc(-c2cnc(C34CC5CC(CC(C(=O)O)(C5)C3)C4)s2)cc1)Nc1ccccc1F
InChiKey
ZEQQGRMKCOSMAB-UHFFFAOYSA-N
Route Content Hash
a457b9bf6e75d7e74338fc157bf9b4f24c63ba50fe1e2c9c860f47e7ba30a55b
Route Signature
8158c97eed45d32954ad2b957c2407ee34e5e23238981246c2996321434d7856
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzszh00myxvddr8w6log9",
"signature": "8158c97eed45d32954ad2b957c2407ee34e5e23238981246c2996321434d7856",
"contentHash": "a457b9bf6e75d7e74338fc157bf9b4f24c63ba50fe1e2c9c860f47e7ba30a55b",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisbzszh00mxxvdd2648k6qk",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-053/190",
"moleculeId": "rqmyoupcfamvw8i0s1dicine",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "rqmyoupcfamvw8i0s1dicine",
"inchikey": "ZEQQGRMKCOSMAB-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(-c2cnc(C34CC5CC(CC(C(=O)O)(C5)C3)C4)s2)cc1)Nc1ccccc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzszi00mzxvddpzg229f9",
"routeId": "cmisbzszh00myxvddr8w6log9",
"moleculeId": "rqmyoupcfamvw8i0s1dicine",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "rqmyoupcfamvw8i0s1dicine",
"inchikey": "ZEQQGRMKCOSMAB-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(-c2cnc(C34CC5CC(CC(C(=O)O)(C5)C3)C4)s2)cc1)Nc1ccccc1F"
},
"children": [
{
"id": "cmisbzszi00n0xvddcvkhsbs5",
"routeId": "cmisbzszh00myxvddr8w6log9",
"moleculeId": "vjjw1l4ac0a603e3ny3m0nda",
"parentId": "cmisbzszi00mzxvddpzg229f9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "vjjw1l4ac0a603e3ny3m0nda",
"inchikey": "KVLAAFFDCZEOCA-UHFFFAOYSA-N",
"smiles": "COC(=O)C12CC3CC(C1)CC(c1ncc(-c4ccc(NC(=O)Nc5ccccc5F)cc4)s1)(C3)C2"
},
"children": [
{
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"moleculeId": "mkewie15bpvab3n7ofdgtkdh",
"parentId": "cmisbzszi00n0xvddcvkhsbs5",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{}",
"molecule": {
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"inchikey": "CTJSJHUYSYYTNC-UHFFFAOYSA-N",
"smiles": "COC(=O)C12CC3CC(C1)CC(c1ncc(-c4ccc(N)cc4)s1)(C3)C2"
},
"children": [
{
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"moleculeId": "e6xrrtqgocbkv7wg0xxkg5ug",
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"reactionHash": null,
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"metadata": "{}",
"molecule": {
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"smiles": "COC(=O)C12CC3CC(C1)CC(c1ncc(-c4ccc([N+](=O)[O-])cc4)s1)(C3)C2"
},
"children": [
{
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"moleculeId": "bq73w5zl2ga6xap8szcip7wx",
"parentId": "cmisbzszj00n3xvddzw0ij7x1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "VHGSLKGBSWRZMR-UHFFFAOYSA-N",
"smiles": "COC(=O)C12CC3CC(CC(C(=O)NCC(=O)c4ccc([N+](=O)[O-])cc4)(C3)C1)C2"
},
"children": [
{
"id": "cmisbzszj00n6xvddp4u9ym2s",
"routeId": "cmisbzszh00myxvddr8w6log9",
"moleculeId": "d8qcbmd14vxn2yyjlwlowo65",
"parentId": "cmisbzszj00n4xvddjvdzgem6",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"smiles": "COC(=O)C12CC3CC(CC(C(=O)O)(C3)C1)C2"
},
"children": []
},
{
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"parentId": "cmisbzszj00n4xvddjvdzgem6",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "QGMHMZOHCYYHBA-UHFFFAOYSA-N",
"smiles": "NCC(=O)c1ccc([N+](=O)[O-])cc1"
},
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}
]
},
{
"id": "cmisbzszj00n5xvdd7r94dxjc",
"routeId": "cmisbzszh00myxvddr8w6log9",
"moleculeId": "zjekodfsed5v9biubn64b6dh",
"parentId": "cmisbzszj00n3xvddzw0ij7x1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zjekodfsed5v9biubn64b6dh",
"inchikey": "CFHGBZLNZZVTAY-UHFFFAOYSA-N",
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzszj00n2xvdd8nrfax7f",
"routeId": "cmisbzszh00myxvddr8w6log9",
"moleculeId": "q4se8s9x0jk9xdod7h9xs37n",
"parentId": "cmisbzszi00n0xvddcvkhsbs5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q4se8s9x0jk9xdod7h9xs37n",
"inchikey": "VZNCSZQPNIEEMN-UHFFFAOYSA-N",
"smiles": "O=C=Nc1ccccc1F"
},
"children": []
}
]
}
]
}
}