Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(OCc2c(F)ccc(F)c2F)c2nc(C)c(C(=O)NCC(C)(C)N)n2c1
InChiKey
LJCPRWXLDXTSKH-UHFFFAOYSA-N
Route Signature
3d7b2aec7479d02676701b9beb73c4e0ca4ca2a9cd99746e6de120d5817f9c57
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a0e754446fc1ba6a03ab66ab",
"signature": "3d7b2aec7479d02676701b9beb73c4e0ca4ca2a9cd99746e6de120d5817f9c57",
"contentHash": "56decd975d8e43ca4734d28c3ae2725422eef0fbb83824c26df31e50e63c1875",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_67bcb126504ea3483051439c",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00413",
"moleculeId": "sa_3f9d3e7b7a333b3f2143424c",
"smiles": "Cc1cc(OCc2c(F)ccc(F)c2F)c2nc(C)c(C(=O)NCC(C)(C)N)n2c1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_3f9d3e7b7a333b3f2143424c",
"inchikey": "LJCPRWXLDXTSKH-UHFFFAOYSA-N",
"smiles": "Cc1cc(OCc2c(F)ccc(F)c2F)c2nc(C)c(C(=O)NCC(C)(C)N)n2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "13228",
"routeId": "sa_a0e754446fc1ba6a03ab66ab",
"moleculeId": "sa_3f9d3e7b7a333b3f2143424c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_3f9d3e7b7a333b3f2143424c",
"inchikey": "LJCPRWXLDXTSKH-UHFFFAOYSA-N",
"smiles": "Cc1cc(OCc2c(F)ccc(F)c2F)c2nc(C)c(C(=O)NCC(C)(C)N)n2c1"
},
"smiles": "Cc1cc(OCc2c(F)ccc(F)c2F)c2nc(C)c(C(=O)NCC(C)(C)N)n2c1",
"reactionStepId": "sa_7d1b880da77e4c7a4f4d8855",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140128372A1;2122;1522411\",\"rsmi\":\"O[C:10]([c:9]1[n:4]2[cH:3][c:2]([CH3:1])[cH:30][c:18]([O:19][CH2:20][c:21]3[c:22]([F:23])[c:24]([F:25])[cH:26][cH:27][c:28]3[F:29])[c:5]2[n:6][c:7]1[CH3:8])=[O:11].[NH2:12][CH2:13][C:14]([CH3:15])([CH3:16])[NH2:17]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.ClCCl.F[PH](F)(F)(F)(F)F>[CH3:1][c:2]1[cH:3][n:4]2[c:5]([n:6][c:7]([CH3:8])[c:9]2[C:10](=[O:11])[NH:12][CH2:13][C:14]([CH3:15])([CH3:16])[NH2:17])[c:18]([O:19][CH2:20][c:21]2[c:22]([F:23])[c:24]([F:25])[cH:26][cH:27][c:28]2[F:29])[cH:30]1\"},\"mapped_reaction_smiles\":\"O[C:10]([c:9]1[n:4]2[cH:3][c:2]([CH3:1])[cH:30][c:18]([O:19][CH2:20][c:21]3[c:22]([F:23])[c:24]([F:25])[cH:26][cH:27][c:28]3[F:29])[c:5]2[n:6][c:7]1[CH3:8])=[O:11].[NH2:12][CH2:13][C:14]([CH3:15])([CH3:16])[NH2:17]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.ClCCl.F[PH](F)(F)(F)(F)F>[CH3:1][c:2]1[cH:3][n:4]2[c:5]([n:6][c:7]([CH3:8])[c:9]2[C:10](=[O:11])[NH:12][CH2:13][C:14]([CH3:15])([CH3:16])[NH2:17])[c:18]([O:19][CH2:20][c:21]2[c:22]([F:23])[c:24]([F:25])[cH:26][cH:27][c:28]2[F:29])[cH:30]1\"}",
"reactionStep": {
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"reactionHash": "8bfe0673d43f4a1fe0afcf4d8ae32388fe22e41a18ef19570e0246ca11563f6f"
},
"children": [
{
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"moleculeId": "sa_cb0eb5d6115b013ac18614f5",
"parentId": "13228",
"isLeaf": true,
"molecule": {
"id": "sa_cb0eb5d6115b013ac18614f5",
"inchikey": "OPCJOXGBLDJWRM-UHFFFAOYSA-N",
"smiles": "CC(C)(N)CN"
},
"smiles": "CC(C)(N)CN",
"reactionStepId": null,
"template": null,
"metadata": null,
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"children": []
},
{
"id": "13230",
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"isLeaf": false,
"molecule": {
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"inchikey": "XYXKZZYNOZRGJC-UHFFFAOYSA-N",
"smiles": "Cc1cc(OCc2c(F)ccc(F)c2F)c2nc(C)c(C(=O)O)n2c1"
},
"smiles": "Cc1cc(OCc2c(F)ccc(F)c2F)c2nc(C)c(C(=O)O)n2c1",
"reactionStepId": "sa_8663b604e6691a57e715f6ba",
"template": null,
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"reactionStep": {
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"reactionHash": "d11867a3deb59ccb9a3fb9facedb4a9e06fd2dc47f5a5d3feb1d62542f4db858"
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"molecule": {
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"inchikey": "SZIVUTAPDTYURU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(C)nc2c(OCc3c(F)ccc(F)c3F)cc(C)cn12"
},
"smiles": "CCOC(=O)c1c(C)nc2c(OCc3c(F)ccc(F)c3F)cc(C)cn12",
"reactionStepId": "sa_5c16f7a1fb757b220d9a96c3",
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{
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"moleculeId": "sa_a0455409f12603e4f857ad28",
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"molecule": {
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"smiles": "CCOC(=O)c1c(C)nc2c(O)cc(C)cn12"
},
"smiles": "CCOC(=O)c1c(C)nc2c(O)cc(C)cn12",
"reactionStepId": "sa_3c1a00a6224af6e104126ca2",
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{
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