Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C)n2nc(SCCOC3CCCCC3)nc2n1
InChiKey
YCBUWSMQXGKOCO-UHFFFAOYSA-N
Route Signature
e31d8f8a6c13eff883cb5cf762940ce99e776eaf019241ab3e5f952d3ae471da
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_421f5e150808ab8b82059072",
"signature": "e31d8f8a6c13eff883cb5cf762940ce99e776eaf019241ab3e5f952d3ae471da",
"contentHash": "5822bcecf64d3bb766154f3a3b498c978ad00c9bd5be52930e43d82e2fa6f227",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_112a187afe27d46196d1ab93",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-08849",
"moleculeId": "sa_dff62529403ee15f8440ffc7",
"smiles": "Cc1cc(C)n2nc(SCCOC3CCCCC3)nc2n1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_dff62529403ee15f8440ffc7",
"inchikey": "YCBUWSMQXGKOCO-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)n2nc(SCCOC3CCCCC3)nc2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "3199",
"routeId": "sa_421f5e150808ab8b82059072",
"moleculeId": "sa_dff62529403ee15f8440ffc7",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_dff62529403ee15f8440ffc7",
"inchikey": "YCBUWSMQXGKOCO-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)n2nc(SCCOC3CCCCC3)nc2n1"
},
"smiles": "Cc1cc(C)n2nc(SCCOC3CCCCC3)nc2n1",
"reactionStepId": "sa_d7e07f28f3c144f70d91c84d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140142122A1;0630;1527796\",\"rsmi\":\"Br[CH2:11][CH2:12][O:13][CH:14]1[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]1.[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[n:6][c:7]2[n:8][c:9]([SH:10])[n:20][n:21]12>>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[n:6][c:7]2[n:8][c:9]([S:10][CH2:11][CH2:12][O:13][CH:14]3[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]3)[n:20][n:21]12\"},\"mapped_reaction_smiles\":\"Br[CH2:11][CH2:12][O:13][CH:14]1[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]1.[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[n:6][c:7]2[n:8][c:9]([SH:10])[n:20][n:21]12>>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[n:6][c:7]2[n:8][c:9]([S:10][CH2:11][CH2:12][O:13][CH:14]3[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]3)[n:20][n:21]12\"}",
"reactionStep": {
"id": "sa_d7e07f28f3c144f70d91c84d",
"reactionHash": "9e9d058a5dd852d5cd47add58eb88aa41ec85cf2a28d30e371d5bb81e86dfd36"
},
"children": [
{
"id": "3200",
"routeId": "sa_421f5e150808ab8b82059072",
"moleculeId": "sa_05e7a71b26eb8630bd8f4ec0",
"parentId": "3199",
"isLeaf": false,
"molecule": {
"id": "sa_05e7a71b26eb8630bd8f4ec0",
"inchikey": "PZXUJTDXOFHNKC-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)n2nc(S)nc2n1"
},
"smiles": "Cc1cc(C)n2nc(S)nc2n1",
"reactionStepId": "sa_afb91d02c54674a7bd44ebac",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140142122A1;0552;1527749\",\"rsmi\":\"O=[C:2]([CH3:1])[CH2:3][C:4](=O)[CH3:5].[NH2:6][c:7]1[n:8][c:9]([SH:10])[nH:11][n:12]1>C1CCNCC1.CC(=O)O>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[n:6][c:7]2[n:8][c:9]([SH:10])[n:11][n:12]12\"},\"mapped_reaction_smiles\":\"O=[C:2]([CH3:1])[CH2:3][C:4](=O)[CH3:5].[NH2:6][c:7]1[n:8][c:9]([SH:10])[nH:11][n:12]1>C1CCNCC1.CC(=O)O>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[n:6][c:7]2[n:8][c:9]([SH:10])[n:11][n:12]12\"}",
"reactionStep": {
"id": "sa_afb91d02c54674a7bd44ebac",
"reactionHash": "1fbab3ef635dfeb6582ef02db29631e33db7f3b2ba435d53975d485d8b800416"
},
"children": [
{
"id": "3201",
"routeId": "sa_421f5e150808ab8b82059072",
"moleculeId": "sa_615290c6dd240f7616a69626",
"parentId": "3200",
"isLeaf": true,
"molecule": {
"id": "sa_615290c6dd240f7616a69626",
"inchikey": "WZUUZPAYWFIBDF-UHFFFAOYSA-N",
"smiles": "Nc1n[nH]c(S)n1"
},
"smiles": "Nc1n[nH]c(S)n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3202",
"routeId": "sa_421f5e150808ab8b82059072",
"moleculeId": "sa_c916231dbcddaeebcd145de4",
"parentId": "3200",
"isLeaf": true,
"molecule": {
"id": "sa_c916231dbcddaeebcd145de4",
"inchikey": "YRKCREAYFQTBPV-UHFFFAOYSA-N",
"smiles": "CC(=O)CC(C)=O"
},
"smiles": "CC(=O)CC(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "3203",
"routeId": "sa_421f5e150808ab8b82059072",
"moleculeId": "sa_b8a3bce5e05524ef9a5208dc",
"parentId": "3199",
"isLeaf": false,
"molecule": {
"id": "sa_b8a3bce5e05524ef9a5208dc",
"inchikey": "RIEJARKPVINFOD-UHFFFAOYSA-N",
"smiles": "BrCCOC1CCCCC1"
},
"smiles": "BrCCOC1CCCCC1",
"reactionStepId": "sa_718f163ffe053505f1523fbc",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140142122A1;0628;1527795\",\"rsmi\":\"BrC(Br)(Br)[Br:1].O[CH2:2][CH2:3][O:4][CH:5]1[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]1>ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[Br:1][CH2:2][CH2:3][O:4][CH:5]1[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]1\"},\"mapped_reaction_smiles\":\"BrC(Br)(Br)[Br:1].O[CH2:2][CH2:3][O:4][CH:5]1[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]1>ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[Br:1][CH2:2][CH2:3][O:4][CH:5]1[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]1\"}",
"reactionStep": {
"id": "sa_718f163ffe053505f1523fbc",
"reactionHash": "fc75a259e6742376eab001d3df675d00cbde32b4b6de27e256455040c8310dcd"
},
"children": [
{
"id": "3204",
"routeId": "sa_421f5e150808ab8b82059072",
"moleculeId": "sa_d501d4f8f72e8d66ad5e01cb",
"parentId": "3203",
"isLeaf": true,
"molecule": {
"id": "sa_d501d4f8f72e8d66ad5e01cb",
"inchikey": "HJUGFYREWKUQJT-UHFFFAOYSA-N",
"smiles": "BrC(Br)(Br)Br"
},
"smiles": "BrC(Br)(Br)Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3205",
"routeId": "sa_421f5e150808ab8b82059072",
"moleculeId": "sa_6ac2118fc0ef57868fba374a",
"parentId": "3203",
"isLeaf": true,
"molecule": {
"id": "sa_6ac2118fc0ef57868fba374a",
"inchikey": "RFHPMEOKJKCEFR-UHFFFAOYSA-N",
"smiles": "OCCOC1CCCCC1"
},
"smiles": "OCCOC1CCCCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}