Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(CC2CC2)c2ccccc2O[C@@H]1c1ccccc1
InChiKey
UGSSEUWKMGBZII-YCTYLWGJSA-N
Route Signature
548661f5dd5c81c1b26f422783241b535c0837989543b388535550bbaf222283
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_330eef76d26a7728b6d1cba9",
"signature": "548661f5dd5c81c1b26f422783241b535c0837989543b388535550bbaf222283",
"contentHash": "2ac87efd266d9ae6144ce4bc485e4f86efff54ae4c0db2a6421a09e65cf04847",
"length": 5,
"isConvergent": true
},
"target": {
"id": "sa_9040d2cc9ac0377e1158598e",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-00676",
"moleculeId": "sa_463b214891767fecae558e7e",
"smiles": "C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(CC2CC2)c2ccccc2O[C@@H]1c1ccccc1",
"routeLength": 5,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_463b214891767fecae558e7e",
"inchikey": "UGSSEUWKMGBZII-YCTYLWGJSA-N",
"smiles": "C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(CC2CC2)c2ccccc2O[C@@H]1c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "9640",
"routeId": "sa_330eef76d26a7728b6d1cba9",
"moleculeId": "sa_463b214891767fecae558e7e",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_463b214891767fecae558e7e",
"inchikey": "UGSSEUWKMGBZII-YCTYLWGJSA-N",
"smiles": "C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(CC2CC2)c2ccccc2O[C@@H]1c1ccccc1"
},
"smiles": "C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(CC2CC2)c2ccccc2O[C@@H]1c1ccccc1",
"reactionStepId": "sa_cc5cd5903fd6e3989d5dc95d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100160627A1;0644;904491\",\"rsmi\":\"O[C:15]([C@H:2]([CH3:1])[NH:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([F:10])[cH:11][c:12]([F:13])[cH:14]1)=[O:16].[NH2:17][C@@H:18]1[C:19](=[O:20])[N:21]([CH2:22][CH:23]2[CH2:24][CH2:25]2)[c:26]2[c:27]([cH:28][cH:29][cH:30][cH:31]2)[O:32][C@@H:33]1[c:34]1[cH:35][cH:36][cH:37][cH:38][cH:39]1>CCN=C=NCCCN(C)C.CN1CCOCC1.Cl.ClCCl.On1nnc2ccccc21>[CH3:1][C@H:2]([NH:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([F:10])[cH:11][c:12]([F:13])[cH:14]1)[C:15](=[O:16])[NH:17][C@@H:18]1[C:19](=[O:20])[N:21]([CH2:22][CH:23]2[CH2:24][CH2:25]2)[c:26]2[c:27]([cH:28][cH:29][cH:30][cH:31]2)[O:32][C@@H:33]1[c:34]1[cH:35][cH:36][cH:37][cH:38][cH:39]1\"},\"mapped_reaction_smiles\":\"O[C:15]([C@H:2]([CH3:1])[NH:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([F:10])[cH:11][c:12]([F:13])[cH:14]1)=[O:16].[NH2:17][C@@H:18]1[C:19](=[O:20])[N:21]([CH2:22][CH:23]2[CH2:24][CH2:25]2)[c:26]2[c:27]([cH:28][cH:29][cH:30][cH:31]2)[O:32][C@@H:33]1[c:34]1[cH:35][cH:36][cH:37][cH:38][cH:39]1>CCN=C=NCCCN(C)C.CN1CCOCC1.Cl.ClCCl.On1nnc2ccccc21>[CH3:1][C@H:2]([NH:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([F:10])[cH:11][c:12]([F:13])[cH:14]1)[C:15](=[O:16])[NH:17][C@@H:18]1[C:19](=[O:20])[N:21]([CH2:22][CH:23]2[CH2:24][CH2:25]2)[c:26]2[c:27]([cH:28][cH:29][cH:30][cH:31]2)[O:32][C@@H:33]1[c:34]1[cH:35][cH:36][cH:37][cH:38][cH:39]1\"}",
"reactionStep": {
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"reactionHash": "f3a98ba6afdd7be2aa07b453a6d564c84674aa97025e2e578bc7cf0780cf4557"
},
"children": [
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"molecule": {
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"smiles": "N[C@@H]1C(=O)N(CC2CC2)c2ccccc2O[C@@H]1c1ccccc1"
},
"smiles": "N[C@@H]1C(=O)N(CC2CC2)c2ccccc2O[C@@H]1c1ccccc1",
"reactionStepId": "sa_40fcc50bb0cdb2007704f954",
"template": null,
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"reactionStep": {
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"reactionHash": "8b1bcba29a5fb72159b9f8fbf7216e1607a7ccc384bff453b34fe92c4b94d75c"
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"children": [
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"moleculeId": "sa_48e233e30b52940a18fd2f80",
"parentId": "9641",
"isLeaf": false,
"molecule": {
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"inchikey": "IRXMXMGVWGSDIY-LEWJYISDSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H]1C(=O)N(CC2CC2)c2ccccc2O[C@@H]1c1ccccc1"
},
"smiles": "CC(C)(C)OC(=O)N[C@@H]1C(=O)N(CC2CC2)c2ccccc2O[C@@H]1c1ccccc1",
"reactionStepId": "sa_7dd7b98264ae6996330eb1a3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100160627A1;0646;904492\",\"rsmi\":\"Br[CH2:13][CH:14]1[CH2:15][CH2:16]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]1[C:10](=[O:11])[NH:12][c:17]2[c:18]([cH:19][cH:20][cH:21][cH:22]2)[O:23][C@@H:24]1[c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1>CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]1[C:10](=[O:11])[N:12]([CH2:13][CH:14]2[CH2:15][CH2:16]2)[c:17]2[c:18]([cH:19][cH:20][cH:21][cH:22]2)[O:23][C@@H:24]1[c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1\"},\"mapped_reaction_smiles\":\"Br[CH2:13][CH:14]1[CH2:15][CH2:16]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]1[C:10](=[O:11])[NH:12][c:17]2[c:18]([cH:19][cH:20][cH:21][cH:22]2)[O:23][C@@H:24]1[c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1>CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]1[C:10](=[O:11])[N:12]([CH2:13][CH:14]2[CH2:15][CH2:16]2)[c:17]2[c:18]([cH:19][cH:20][cH:21][cH:22]2)[O:23][C@@H:24]1[c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1\"}",
"reactionStep": {
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"reactionHash": "72b27891ffedb2bd1ea2da3bd023e2d9bc40d55862b1b149989a088d7a6ad741"
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"children": [
{
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"molecule": {
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"inchikey": "AEILLAXRDHDKDY-UHFFFAOYSA-N",
"smiles": "BrCC1CC1"
},
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{
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"smiles": "CC(C)(C)OC(=O)N[C@@H]1C(=O)Nc2ccccc2O[C@@H]1c1ccccc1"
},
"smiles": "CC(C)(C)OC(=O)N[C@@H]1C(=O)Nc2ccccc2O[C@@H]1c1ccccc1",
"reactionStepId": "sa_6c8a6dbe451b60b731620d76",
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"metadata": "{\"annotations\":{\"ID\":\"US20100160627A1;0625;904482\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH2:8][C@@H:9]1[C:10](=[O:11])[NH:12][c:13]2[c:14]([cH:15][cH:16][cH:17][cH:18]2)[O:19][C@@H:20]1[c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1>CCN(CC)CC.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]1[C:10](=[O:11])[NH:12][c:13]2[c:14]([cH:15][cH:16][cH:17][cH:18]2)[O:19][C@@H:20]1[c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH2:8][C@@H:9]1[C:10](=[O:11])[NH:12][c:13]2[c:14]([cH:15][cH:16][cH:17][cH:18]2)[O:19][C@@H:20]1[c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1>CCN(CC)CC.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]1[C:10](=[O:11])[NH:12][c:13]2[c:14]([cH:15][cH:16][cH:17][cH:18]2)[O:19][C@@H:20]1[c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1\"}",
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{
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"reactionStep": {
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{
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