Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)Cc1ccc(OC)c(-c2ccc(NC(C)=O)cc2CN(CC)C(=O)OCc2ccccc2)c1
InChiKey
JIHCNOZCHIACGZ-UHFFFAOYSA-N
Route Signature
a2a6b987dd8e318c59e3632cec611c6b5b1cd5168486d1789599a07a26fc48b4
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f397850683ae31a6b3fec3f6",
"signature": "a2a6b987dd8e318c59e3632cec611c6b5b1cd5168486d1789599a07a26fc48b4",
"contentHash": "e53ca2b8d31399316028a6edaf2c41be27db4740ddfd39640c76e8097f27abd6",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_116398259d0164479eb36252",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00180",
"moleculeId": "sa_a0392e62baf1f2f5b6d61ec3",
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(NC(C)=O)cc2CN(CC)C(=O)OCc2ccccc2)c1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_a0392e62baf1f2f5b6d61ec3",
"inchikey": "JIHCNOZCHIACGZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(NC(C)=O)cc2CN(CC)C(=O)OCc2ccccc2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12653",
"routeId": "sa_f397850683ae31a6b3fec3f6",
"moleculeId": "sa_a0392e62baf1f2f5b6d61ec3",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a0392e62baf1f2f5b6d61ec3",
"inchikey": "JIHCNOZCHIACGZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(NC(C)=O)cc2CN(CC)C(=O)OCc2ccccc2)c1"
},
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(NC(C)=O)cc2CN(CC)C(=O)OCc2ccccc2)c1",
"reactionStepId": "sa_9311d18f1245bc9fda5126ca",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120058123A1;1106;1188277\",\"rsmi\":\"Cl[C:33]([CH3:34])=[O:35].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][c:31]([NH2:32])[cH:36][cH:37]2)[cH:38]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][c:31]([NH:32][C:33]([CH3:34])=[O:35])[cH:36][cH:37]2)[cH:38]1\"},\"mapped_reaction_smiles\":\"Cl[C:33]([CH3:34])=[O:35].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][c:31]([NH2:32])[cH:36][cH:37]2)[cH:38]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][c:31]([NH:32][C:33]([CH3:34])=[O:35])[cH:36][cH:37]2)[cH:38]1\"}",
"reactionStep": {
"id": "sa_9311d18f1245bc9fda5126ca",
"reactionHash": "03e32605db73054c7fe2728a4a64a55d9d470d84e2b0afd6834dbdf9bf5ce25b"
},
"children": [
{
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"moleculeId": "sa_7992c61d309177eaaf95fc6b",
"parentId": "12653",
"isLeaf": true,
"molecule": {
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"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"smiles": "CC(=O)Cl",
"reactionStepId": null,
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},
{
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"molecule": {
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"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(N)cc2CN(CC)C(=O)OCc2ccccc2)c1"
},
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(N)cc2CN(CC)C(=O)OCc2ccccc2)c1",
"reactionStepId": "sa_3e337d0114204233a909fd68",
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"reactionStep": {
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"reactionHash": "4181c08d90e15b40ee620c017faf4362cc710f59496e7edcf7f7b371e604a1ee"
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"isLeaf": false,
"molecule": {
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"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc([N+](=O)[O-])cc2CN(CC)C(=O)OCc2ccccc2)c1"
},
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc([N+](=O)[O-])cc2CN(CC)C(=O)OCc2ccccc2)c1",
"reactionStepId": "sa_10b93cc7edb70de5bc020655",
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"smiles": "O=C(Cl)OCc1ccccc1"
},
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{
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{
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