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)Nc1cccc(C(F)(F)F)c1
InChiKey
HBJKWMQDEWQSQU-UHFFFAOYSA-N
Route Content Hash
85be62c035a9ea6b9c395d4d8d31ee84d3f84c68bf29e5e53032ed9a202a6547
Route Signature
ea94187def6faa829e1ca0e8eba51fc7f0ce7532c7e6649d0a2aadef66979ff4
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": "cmisbzt7801k6xvddbh48mfqz",
"signature": "ea94187def6faa829e1ca0e8eba51fc7f0ce7532c7e6649d0a2aadef66979ff4",
"contentHash": "85be62c035a9ea6b9c395d4d8d31ee84d3f84c68bf29e5e53032ed9a202a6547",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisbzt7801k5xvdddglcp433",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-133/190",
"moleculeId": "cxio33dpjbzwyjd2recxijh6",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "cxio33dpjbzwyjd2recxijh6",
"inchikey": "HBJKWMQDEWQSQU-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(-c2cnc(C34CC5CC(CC(C(=O)O)(C5)C3)C4)s2)cc1)Nc1cccc(C(F)(F)F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt7801k7xvddf6jfip8n",
"routeId": "cmisbzt7801k6xvddbh48mfqz",
"moleculeId": "cxio33dpjbzwyjd2recxijh6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "cxio33dpjbzwyjd2recxijh6",
"inchikey": "HBJKWMQDEWQSQU-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(-c2cnc(C34CC5CC(CC(C(=O)O)(C5)C3)C4)s2)cc1)Nc1cccc(C(F)(F)F)c1"
},
"children": [
{
"id": "cmisbzt7801k8xvddr6en2up1",
"routeId": "cmisbzt7801k6xvddbh48mfqz",
"moleculeId": "o9wr56pd71bms60nec98ysso",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "WVRVIGIPEYDMRI-UHFFFAOYSA-N",
"smiles": "COC(=O)C12CC3CC(C1)CC(c1ncc(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)s1)(C3)C2"
},
"children": [
{
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"routeId": "cmisbzt7801k6xvddbh48mfqz",
"moleculeId": "mkewie15bpvab3n7ofdgtkdh",
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"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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"smiles": "COC(=O)C12CC3CC(C1)CC(c1ncc(-c4ccc([N+](=O)[O-])cc4)s1)(C3)C2"
},
"children": [
{
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"moleculeId": "bq73w5zl2ga6xap8szcip7wx",
"parentId": "cmisbzt7901kbxvddh7s1lx42",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"smiles": "COC(=O)C12CC3CC(CC(C(=O)NCC(=O)c4ccc([N+](=O)[O-])cc4)(C3)C1)C2"
},
"children": [
{
"id": "cmisbzt7901kexvddork57osz",
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"moleculeId": "d8qcbmd14vxn2yyjlwlowo65",
"parentId": "cmisbzt7901kcxvddqi78dbwd",
"isLeaf": true,
"reactionHash": null,
"template": 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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"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": "cmisbzt7901kdxvddosqxwj4j",
"routeId": "cmisbzt7801k6xvddbh48mfqz",
"moleculeId": "zjekodfsed5v9biubn64b6dh",
"parentId": "cmisbzt7901kbxvddh7s1lx42",
"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": "cmisbzt7901kaxvddaccc0r1o",
"routeId": "cmisbzt7801k6xvddbh48mfqz",
"moleculeId": "he305x6yu4u1qw0fuc0w1vyr",
"parentId": "cmisbzt7801k8xvddr6en2up1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "he305x6yu4u1qw0fuc0w1vyr",
"inchikey": "SXJYSIBLFGQAND-UHFFFAOYSA-N",
"smiles": "O=C=Nc1cccc(C(F)(F)F)c1"
},
"children": []
}
]
}
]
}
}