Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C)n2nc(SCCOc3ccncc3)nc2n1
InChiKey
NFOMPLYPKVYRQT-UHFFFAOYSA-N
Route Signature
83bd5b6dea4edc0e26e8fa54e11f5ce7b00bc50760c63601b3346d214d6ebf5e
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_66fb72fb66d7f072a821d297",
"signature": "83bd5b6dea4edc0e26e8fa54e11f5ce7b00bc50760c63601b3346d214d6ebf5e",
"contentHash": "d5cefea49d4422d622b0ab6406e55d10477a6d98c5191f0c94cc858c95fd310b",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_874ffd6f8c57ebc5df1f1a79",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09252",
"moleculeId": "sa_fdfd88ad412e9000ba8335dd",
"smiles": "Cc1cc(C)n2nc(SCCOc3ccncc3)nc2n1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_fdfd88ad412e9000ba8335dd",
"inchikey": "NFOMPLYPKVYRQT-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)n2nc(SCCOc3ccncc3)nc2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8882",
"routeId": "sa_66fb72fb66d7f072a821d297",
"moleculeId": "sa_fdfd88ad412e9000ba8335dd",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_fdfd88ad412e9000ba8335dd",
"inchikey": "NFOMPLYPKVYRQT-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)n2nc(SCCOc3ccncc3)nc2n1"
},
"smiles": "Cc1cc(C)n2nc(SCCOc3ccncc3)nc2n1",
"reactionStepId": "sa_1e5c456df7a48b479967351a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140142122A1;0625;1527793\",\"rsmi\":\"O[c:14]1[cH:15][cH:16][n:17][cH:18][cH:19]1.[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][OH:13])[n:20][n:21]12>C1CCOC1.CC(C)OC(=O)N=NC(=O)OC(C)C.O.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[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][c:14]3[cH:15][cH:16][n:17][cH:18][cH:19]3)[n:20][n:21]12\"},\"mapped_reaction_smiles\":\"O[c:14]1[cH:15][cH:16][n:17][cH:18][cH:19]1.[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][OH:13])[n:20][n:21]12>C1CCOC1.CC(C)OC(=O)N=NC(=O)OC(C)C.O.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[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][c:14]3[cH:15][cH:16][n:17][cH:18][cH:19]3)[n:20][n:21]12\"}",
"reactionStep": {
"id": "sa_1e5c456df7a48b479967351a",
"reactionHash": "ea367bbb03ed64f035bc6e3535be8792cea34971d9285ea9880da74ddc4b52f3"
},
"children": [
{
"id": "8883",
"routeId": "sa_66fb72fb66d7f072a821d297",
"moleculeId": "sa_20a17d0265b2c4e6288e48b9",
"parentId": "8882",
"isLeaf": false,
"molecule": {
"id": "sa_20a17d0265b2c4e6288e48b9",
"inchikey": "BVPAWMSELFEDQO-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)n2nc(SCCO)nc2n1"
},
"smiles": "Cc1cc(C)n2nc(SCCO)nc2n1",
"reactionStepId": "sa_7f3f2f71fa5c411ac257661b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140142122A1;0623;1527792\",\"rsmi\":\"Br[CH2:11][CH2:12][OH:13].[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[n:6][c:7]2[n:8][c:9]([SH:10])[n:14][n:15]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][OH:13])[n:14][n:15]12\"},\"mapped_reaction_smiles\":\"Br[CH2:11][CH2:12][OH:13].[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[n:6][c:7]2[n:8][c:9]([SH:10])[n:14][n:15]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][OH:13])[n:14][n:15]12\"}",
"reactionStep": {
"id": "sa_7f3f2f71fa5c411ac257661b",
"reactionHash": "162fe355fc66432e19662f3bc5c88981f5f24f04ea1bc790d5969fc45cd80df7"
},
"children": [
{
"id": "8884",
"routeId": "sa_66fb72fb66d7f072a821d297",
"moleculeId": "sa_7a0c7320c126867344fe980f",
"parentId": "8883",
"isLeaf": true,
"molecule": {
"id": "sa_7a0c7320c126867344fe980f",
"inchikey": "LDLCZOVUSADOIV-UHFFFAOYSA-N",
"smiles": "OCCBr"
},
"smiles": "OCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8885",
"routeId": "sa_66fb72fb66d7f072a821d297",
"moleculeId": "sa_05e7a71b26eb8630bd8f4ec0",
"parentId": "8883",
"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": "8886",
"routeId": "sa_66fb72fb66d7f072a821d297",
"moleculeId": "sa_615290c6dd240f7616a69626",
"parentId": "8885",
"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": "8887",
"routeId": "sa_66fb72fb66d7f072a821d297",
"moleculeId": "sa_c916231dbcddaeebcd145de4",
"parentId": "8885",
"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": "8888",
"routeId": "sa_66fb72fb66d7f072a821d297",
"moleculeId": "sa_4672fc9907805b6e71192d47",
"parentId": "8882",
"isLeaf": true,
"molecule": {
"id": "sa_4672fc9907805b6e71192d47",
"inchikey": "GCNTZFIIOFTKIY-UHFFFAOYSA-N",
"smiles": "O=c1cc[nH]cc1"
},
"smiles": "Oc1ccncc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}