Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NCC1CCN(CCNS(=O)(=O)C2CC2)CC1
InChiKey
JNMGSSDXXLFQAJ-UHFFFAOYSA-N
Route Signature
c98d9ccaa7e7fcf1f2429fdf59fcf4451b932c14f4f6a12940e2db211afcedbc
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_3a1224e78a68d27687193729",
"signature": "c98d9ccaa7e7fcf1f2429fdf59fcf4451b932c14f4f6a12940e2db211afcedbc",
"contentHash": "3c713d77010b9e11e0a8609e36f1106edac94209b354883d0db38c1da65e5c4f",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_d88128d3ee0196389175bb55",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-05782",
"moleculeId": "sa_73182146dd30530c2281d072",
"smiles": "CC(C)(C)OC(=O)NCC1CCN(CCNS(=O)(=O)C2CC2)CC1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_73182146dd30530c2281d072",
"inchikey": "JNMGSSDXXLFQAJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1CCN(CCNS(=O)(=O)C2CC2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15764",
"routeId": "sa_3a1224e78a68d27687193729",
"moleculeId": "sa_73182146dd30530c2281d072",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_73182146dd30530c2281d072",
"inchikey": "JNMGSSDXXLFQAJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1CCN(CCNS(=O)(=O)C2CC2)CC1"
},
"smiles": "CC(C)(C)OC(=O)NCC1CCN(CCNS(=O)(=O)C2CC2)CC1",
"reactionStepId": "sa_4859495b4302475931edd5be",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160175315A1;0130;1894426\",\"rsmi\":\"Cl[S:17](=[O:18])(=[O:19])[CH:20]1[CH2:21][CH2:22]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][CH2:15][NH2:16])[CH2:23][CH2:24]1>CCN(C(C)C)C(C)C.ClCCl.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][CH2:15][NH:16][S:17](=[O:18])(=[O:19])[CH:20]2[CH2:21][CH2:22]2)[CH2:23][CH2:24]1\"},\"mapped_reaction_smiles\":\"Cl[S:17](=[O:18])(=[O:19])[CH:20]1[CH2:21][CH2:22]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][CH2:15][NH2:16])[CH2:23][CH2:24]1>CCN(C(C)C)C(C)C.ClCCl.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][CH2:15][NH:16][S:17](=[O:18])(=[O:19])[CH:20]2[CH2:21][CH2:22]2)[CH2:23][CH2:24]1\"}",
"reactionStep": {
"id": "sa_4859495b4302475931edd5be",
"reactionHash": "f2b177de9a61198cd1a25e888c5ea0cf3a1a01fc88299fd68eb74cd42a5ab249"
},
"children": [
{
"id": "15765",
"routeId": "sa_3a1224e78a68d27687193729",
"moleculeId": "sa_2765c7c5491f0cd94fe6d445",
"parentId": "15764",
"isLeaf": true,
"molecule": {
"id": "sa_2765c7c5491f0cd94fe6d445",
"inchikey": "PFWWSGFPICCWGU-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)C1CC1"
},
"smiles": "O=S(=O)(Cl)C1CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15766",
"routeId": "sa_3a1224e78a68d27687193729",
"moleculeId": "sa_7d20db9bd22e1e32e7ad109b",
"parentId": "15764",
"isLeaf": false,
"molecule": {
"id": "sa_7d20db9bd22e1e32e7ad109b",
"inchikey": "TTWADLIWBCFERQ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(O)=NCC1CCN(CCN)CC1"
},
"smiles": "CC(C)(C)OC(=O)NCC1CCN(CCN)CC1",
"reactionStepId": "sa_bd238fac45343adad7f637f8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160175315A1;0128;1894425\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][C:15]#[N:16])[CH2:17][CH2:18]1>CO.[Ni]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][CH2:15][NH2:16])[CH2:17][CH2:18]1\"},\"mapped_reaction_smiles\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][C:15]#[N:16])[CH2:17][CH2:18]1>CO.[Ni]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][CH2:15][NH2:16])[CH2:17][CH2:18]1\"}",
"reactionStep": {
"id": "sa_bd238fac45343adad7f637f8",
"reactionHash": "ec7af08f9a928b0d05c95492fb928229ad8869db0d61fa7cfb90b4142a300aaf"
},
"children": [
{
"id": "15767",
"routeId": "sa_3a1224e78a68d27687193729",
"moleculeId": "sa_7855dfc49740c1030868c528",
"parentId": "15766",
"isLeaf": false,
"molecule": {
"id": "sa_7855dfc49740c1030868c528",
"inchikey": "MCBLOYMIEZRLES-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1CCN(CC#N)CC1"
},
"smiles": "CC(C)(C)OC(=O)NCC1CCN(CC#N)CC1",
"reactionStepId": "sa_a2e5f88caf39fd99c2969c7a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160175315A1;0126;1894424\",\"rsmi\":\"Br[CH2:14][C:15]#[N:16].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][NH:13][CH2:17][CH2:18]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][C:15]#[N:16])[CH2:17][CH2:18]1\"},\"mapped_reaction_smiles\":\"Br[CH2:14][C:15]#[N:16].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][NH:13][CH2:17][CH2:18]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][C:15]#[N:16])[CH2:17][CH2:18]1\"}",
"reactionStep": {
"id": "sa_a2e5f88caf39fd99c2969c7a",
"reactionHash": "1507bef14db8aaa0350ce6ee7946347d30ecaecf6d02bf076f16a18e833cc923"
},
"children": [
{
"id": "15768",
"routeId": "sa_3a1224e78a68d27687193729",
"moleculeId": "sa_5d1bd64a5850a4bf7396ac44",
"parentId": "15767",
"isLeaf": true,
"molecule": {
"id": "sa_5d1bd64a5850a4bf7396ac44",
"inchikey": "REXUYBKPWIPONM-UHFFFAOYSA-N",
"smiles": "N#CCBr"
},
"smiles": "N#CCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15769",
"routeId": "sa_3a1224e78a68d27687193729",
"moleculeId": "sa_a63ac88e1d725e2c0bf01194",
"parentId": "15767",
"isLeaf": true,
"molecule": {
"id": "sa_a63ac88e1d725e2c0bf01194",
"inchikey": "VHYXAWLOJGIJPC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1CCNCC1"
},
"smiles": "CC(C)(C)OC(=O)NCC1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}