Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl)C(F)(F)F
InChiKey
JDWLDCDQEJRUBZ-UHFFFAOYSA-N
Route Signature
95ae915d647a7ffe2caeef58174ebeade9aeb941e22e485a000c004e6cc014ce
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_b7cb3a0efcfa2b801e1a6a05",
"signature": "95ae915d647a7ffe2caeef58174ebeade9aeb941e22e485a000c004e6cc014ce",
"contentHash": "7940c73f30f5150ce82205e489187061d52bb1ddda33246afc9a7dfc808fc301",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_052dc6eef8b2f52dfb0f4875",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00352",
"moleculeId": "sa_6ae9cb40e1e8bb9609091988",
"smiles": "CCOC(c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl)C(F)(F)F",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_6ae9cb40e1e8bb9609091988",
"inchikey": "JDWLDCDQEJRUBZ-UHFFFAOYSA-N",
"smiles": "CCOC(c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl)C(F)(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "13125",
"routeId": "sa_b7cb3a0efcfa2b801e1a6a05",
"moleculeId": "sa_6ae9cb40e1e8bb9609091988",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_6ae9cb40e1e8bb9609091988",
"inchikey": "JDWLDCDQEJRUBZ-UHFFFAOYSA-N",
"smiles": "CCOC(c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl)C(F)(F)F"
},
"smiles": "CCOC(c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl)C(F)(F)F",
"reactionStepId": "sa_9698702ebd9b0dd15ed40a0c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08785460B2;3048;1489195\",\"rsmi\":\"I[CH2:2][CH3:1].[OH:3][CH:4]([c:5]1[cH:6][cH:7][c:8]([Cl:9])[c:10]2[c:11]1[n:12]1[c:25]([n:26]2)[N:16]([c:17]2[c:18]([Cl:19])[cH:20][c:21]([Cl:22])[cH:23][cH:24]2)[CH2:15][CH2:14][CH2:13]1)[C:27]([F:28])([F:29])[F:30]>C1CCOC1.CCOC(C)=O.[HH].[Na+]>[CH3:1][CH2:2][O:3][CH:4]([c:5]1[cH:6][cH:7][c:8]([Cl:9])[c:10]2[c:11]1[n:12]1[c:25]([n:26]2)[N:16]([c:17]2[c:18]([Cl:19])[cH:20][c:21]([Cl:22])[cH:23][cH:24]2)[CH2:15][CH2:14][CH2:13]1)[C:27]([F:28])([F:29])[F:30]\"},\"mapped_reaction_smiles\":\"I[CH2:2][CH3:1].[OH:3][CH:4]([c:5]1[cH:6][cH:7][c:8]([Cl:9])[c:10]2[c:11]1[n:12]1[c:25]([n:26]2)[N:16]([c:17]2[c:18]([Cl:19])[cH:20][c:21]([Cl:22])[cH:23][cH:24]2)[CH2:15][CH2:14][CH2:13]1)[C:27]([F:28])([F:29])[F:30]>C1CCOC1.CCOC(C)=O.[HH].[Na+]>[CH3:1][CH2:2][O:3][CH:4]([c:5]1[cH:6][cH:7][c:8]([Cl:9])[c:10]2[c:11]1[n:12]1[c:25]([n:26]2)[N:16]([c:17]2[c:18]([Cl:19])[cH:20][c:21]([Cl:22])[cH:23][cH:24]2)[CH2:15][CH2:14][CH2:13]1)[C:27]([F:28])([F:29])[F:30]\"}",
"reactionStep": {
"id": "sa_9698702ebd9b0dd15ed40a0c",
"reactionHash": "c594d4d68daa5ff1a094c46713ac17a1d148a496e7641a4e6c38daa58075d896"
},
"children": [
{
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"routeId": "sa_b7cb3a0efcfa2b801e1a6a05",
"moleculeId": "sa_ba4021c610c673105b10b53d",
"parentId": "13125",
"isLeaf": true,
"molecule": {
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"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"smiles": "CCI",
"reactionStepId": null,
"template": null,
"metadata": null,
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"children": []
},
{
"id": "13127",
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"moleculeId": "sa_748c40d77777865ed536c712",
"parentId": "13125",
"isLeaf": false,
"molecule": {
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"inchikey": "XMOAOKMTOADACY-UHFFFAOYSA-N",
"smiles": "OC(c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl)C(F)(F)F"
},
"smiles": "OC(c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl)C(F)(F)F",
"reactionStepId": "sa_9b7bbfebc26a79362b21aeec",
"template": null,
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"reactionStep": {
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"moleculeId": "sa_ede16a213d7968463027ae0d",
"parentId": "13127",
"isLeaf": true,
"molecule": {
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"inchikey": "MWKJTNBSKNUMFN-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)C(F)(F)F"
},
"smiles": "C[Si](C)(C)C(F)(F)F",
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{
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"moleculeId": "sa_a2d532d49e53b3e7d26407d4",
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"molecule": {
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"inchikey": "XSAVVZPZGNNGNF-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl"
},
"smiles": "O=Cc1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl",
"reactionStepId": "sa_fb4da783ba42bce5e4251cc0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08785460B2;2015;1489029\",\"rsmi\":\"[OH:1][CH2:2][c:3]1[c:4]2[c:5]([c:6]([Cl:7])[cH:8][cH:9]1)[n:10][c:11]1[n:24]2[CH2:23][CH2:22][CH2:21][N:12]1[c:13]1[c:14]([Cl:15])[cH:16][c:17]([Cl:18])[cH:19][cH:20]1>CCN(CC)CC.CS(C)=O.ClCCl>[O:1]=[CH:2][c:3]1[c:4]2[c:5]([c:6]([Cl:7])[cH:8][cH:9]1)[n:10][c:11]1[n:24]2[CH2:23][CH2:22][CH2:21][N:12]1[c:13]1[c:14]([Cl:15])[cH:16][c:17]([Cl:18])[cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"[OH:1][CH2:2][c:3]1[c:4]2[c:5]([c:6]([Cl:7])[cH:8][cH:9]1)[n:10][c:11]1[n:24]2[CH2:23][CH2:22][CH2:21][N:12]1[c:13]1[c:14]([Cl:15])[cH:16][c:17]([Cl:18])[cH:19][cH:20]1>CCN(CC)CC.CS(C)=O.ClCCl>[O:1]=[CH:2][c:3]1[c:4]2[c:5]([c:6]([Cl:7])[cH:8][cH:9]1)[n:10][c:11]1[n:24]2[CH2:23][CH2:22][CH2:21][N:12]1[c:13]1[c:14]([Cl:15])[cH:16][c:17]([Cl:18])[cH:19][cH:20]1\"}",
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"smiles": "OCc1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl"
},
"smiles": "OCc1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl",
"reactionStepId": "sa_39273ac67c43f9834fe587bf",
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"smiles": "COC(=O)c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl"
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"reactionStepId": "sa_aca11b811ea31f56c12f04c2",
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"reactionStepId": "sa_030266cc7f0ea66159b7edfe",
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"children": [
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},
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{
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}
}