Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
c1ncn(CC2(C3CCCCC3)CC3CCC(C2)N3)n1
InChiKey
GMVCMESGXRUQOB-UHFFFAOYSA-N
Route Signature
b2e5b81c14ad2460cdd0a543504c1727752321a1f4933a4b2ccfe7ada518ec5c
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_2c2ee07b9032025a319ff0b2",
"signature": "b2e5b81c14ad2460cdd0a543504c1727752321a1f4933a4b2ccfe7ada518ec5c",
"contentHash": "89604c367fb147ddaaefe62e11d2f6181847b63c9663e68bd92c05f4e77effe4",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_40fcbd83fe924819f6a3cb90",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00311",
"moleculeId": "sa_bdfbc9c0bea15ffbb4e525b4",
"smiles": "c1ncn(CC2(C3CCCCC3)CC3CCC(C2)N3)n1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_bdfbc9c0bea15ffbb4e525b4",
"inchikey": "GMVCMESGXRUQOB-UHFFFAOYSA-N",
"smiles": "c1ncn(CC2(C3CCCCC3)CC3CCC(C2)N3)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12999",
"routeId": "sa_2c2ee07b9032025a319ff0b2",
"moleculeId": "sa_bdfbc9c0bea15ffbb4e525b4",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_bdfbc9c0bea15ffbb4e525b4",
"inchikey": "GMVCMESGXRUQOB-UHFFFAOYSA-N",
"smiles": "c1ncn(CC2(C3CCCCC3)CC3CCC(C2)N3)n1"
},
"smiles": "c1ncn(CC2(C3CCCCC3)CC3CCC(C2)N3)n1",
"reactionStepId": "sa_bfc2937439bec60e8c90476c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070149562A1;0624;468497\",\"rsmi\":\"CC(C)(C)OC(=O)[N:20]1[CH:15]2[CH2:14][C:7]([CH2:6][n:5]3[cH:1][n:2][cH:3][n:4]3)([CH:8]3[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]3)[CH2:19][CH:18]1[CH2:17][CH2:16]2>C1COCCO1.Cl>[cH:1]1[n:2][cH:3][n:4][n:5]1[CH2:6][C:7]1([CH:8]2[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]2)[CH2:14][CH:15]2[CH2:16][CH2:17][CH:18]([CH2:19]1)[NH:20]2\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)[N:20]1[CH:15]2[CH2:14][C:7]([CH2:6][n:5]3[cH:1][n:2][cH:3][n:4]3)([CH:8]3[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]3)[CH2:19][CH:18]1[CH2:17][CH2:16]2>C1COCCO1.Cl>[cH:1]1[n:2][cH:3][n:4][n:5]1[CH2:6][C:7]1([CH:8]2[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]2)[CH2:14][CH:15]2[CH2:16][CH2:17][CH:18]([CH2:19]1)[NH:20]2\"}",
"reactionStep": {
"id": "sa_bfc2937439bec60e8c90476c",
"reactionHash": "5f0a915efbdc8926c62fa16236506cf67b4f15b3ee655d42c481a47e45adde5f"
},
"children": [
{
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"moleculeId": "sa_9a50b48f22ad15b96999262b",
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"isLeaf": false,
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"inchikey": "FBWFQCFXINISIW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1C2CCC1CC(Cn1cncn1)(C1CCCCC1)C2"
},
"smiles": "CC(C)(C)OC(=O)N1C2CCC1CC(Cn1cncn1)(C1CCCCC1)C2",
"reactionStepId": "sa_1cbb58ac2b613f61bc732ad0",
"template": null,
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"reactionStep": {
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"reactionHash": "7858f57ead81e55dd622169786e87266c5ecc24ad53e076899c7cbe18ec7636e"
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"children": [
{
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"moleculeId": "sa_16dad3dd8f0fff5446c4b37e",
"parentId": "13000",
"isLeaf": true,
"molecule": {
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"inchikey": "NSPMIYGKQJPBQR-UHFFFAOYSA-N",
"smiles": "c1nc[nH]n1"
},
"smiles": "c1nc[nH]n1",
"reactionStepId": null,
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{
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"isLeaf": false,
"molecule": {
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"inchikey": "WMFHAIRCJCPHMW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1C2CCC1CC(COS(C)(=O)=O)(C1CCCCC1)C2"
},
"smiles": "CC(C)(C)OC(=O)N1C2CCC1CC(COS(C)(=O)=O)(C1CCCCC1)C2",
"reactionStepId": "sa_8d82345151b36e3808c94624",
"template": null,
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"reactionStep": {
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"smiles": "CC(C)(C)OC(=O)N1C2CCC1CC(COS(C)(=O)=O)(c1ccccc1)C2"
},
"smiles": "CC(C)(C)OC(=O)N1C2CCC1CC(COS(C)(=O)=O)(c1ccccc1)C2",
"reactionStepId": "sa_0af3a0619299714dc50342a3",
"template": null,
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"smiles": "CS(=O)(=O)Cl"
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{
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{
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