Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)CN(Cc1cccc(Cl)c1C(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1
InChiKey
JGFCGOMSABGRKF-UHFFFAOYSA-N
Route Signature
6df7968e5be274f2b83d8214b725c8cb011dc4b299445189f3e3f43aa4f0a8d5
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_7d4102fdcbe8305a67bf0475",
"signature": "6df7968e5be274f2b83d8214b725c8cb011dc4b299445189f3e3f43aa4f0a8d5",
"contentHash": "07f053b755906954dd145d9e9d469b1b278cb00d25e8bfb1615e015028770a15",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_97e4756823e539ddfc30c9ca",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-07036",
"moleculeId": "sa_34eabbd165e75cbee924a12a",
"smiles": "CC(C)CN(Cc1cccc(Cl)c1C(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_34eabbd165e75cbee924a12a",
"inchikey": "JGFCGOMSABGRKF-UHFFFAOYSA-N",
"smiles": "CC(C)CN(Cc1cccc(Cl)c1C(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11700",
"routeId": "sa_7d4102fdcbe8305a67bf0475",
"moleculeId": "sa_34eabbd165e75cbee924a12a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_34eabbd165e75cbee924a12a",
"inchikey": "JGFCGOMSABGRKF-UHFFFAOYSA-N",
"smiles": "CC(C)CN(Cc1cccc(Cl)c1C(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1"
},
"smiles": "CC(C)CN(Cc1cccc(Cl)c1C(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1",
"reactionStepId": "sa_b989f5009a4ec6edb474cd48",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060079554A1;0690;340526\",\"rsmi\":\"Br[CH2:6][c:7]1[c:8]([C:9]([F:10])([F:11])[F:12])[c:13]([Cl:14])[cH:15][cH:16][cH:17]1.[CH3:1][CH:2]([CH3:3])[CH2:4][NH:5][CH:18]1[CH2:19][CH2:20][N:21]([C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[CH2:29][CH2:30]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH:2]([CH3:3])[CH2:4][N:5]([CH2:6][c:7]1[c:8]([C:9]([F:10])([F:11])[F:12])[c:13]([Cl:14])[cH:15][cH:16][cH:17]1)[CH:18]1[CH2:19][CH2:20][N:21]([C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[CH2:29][CH2:30]1\"},\"mapped_reaction_smiles\":\"Br[CH2:6][c:7]1[c:8]([C:9]([F:10])([F:11])[F:12])[c:13]([Cl:14])[cH:15][cH:16][cH:17]1.[CH3:1][CH:2]([CH3:3])[CH2:4][NH:5][CH:18]1[CH2:19][CH2:20][N:21]([C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[CH2:29][CH2:30]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH:2]([CH3:3])[CH2:4][N:5]([CH2:6][c:7]1[c:8]([C:9]([F:10])([F:11])[F:12])[c:13]([Cl:14])[cH:15][cH:16][cH:17]1)[CH:18]1[CH2:19][CH2:20][N:21]([C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[CH2:29][CH2:30]1\"}",
"reactionStep": {
"id": "sa_b989f5009a4ec6edb474cd48",
"reactionHash": "cdcb418c54d9e5df75c51c81182c1415042ed17de2b4b4c1e2930b1bdd01809b"
},
"children": [
{
"id": "11701",
"routeId": "sa_7d4102fdcbe8305a67bf0475",
"moleculeId": "sa_dd7b967445f2f9d36a0b802a",
"parentId": "11700",
"isLeaf": false,
"molecule": {
"id": "sa_dd7b967445f2f9d36a0b802a",
"inchikey": "UOAPQLRYIMMXGT-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1c(Cl)cccc1CBr"
},
"smiles": "FC(F)(F)c1c(Cl)cccc1CBr",
"reactionStepId": "sa_ae68e609a04f68e5fb410654",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060079554A1;0689;340525\",\"rsmi\":\"O=C1CCC(=O)N1[Br:8].[F:1][C:2]([F:3])([F:4])[c:5]1[c:6]([CH3:7])[cH:9][cH:10][cH:11][c:12]1[Cl:13]>ClC(Cl)(Cl)Cl.ClCCl.O.O=C(OOC(=O)c1ccccc1)c1ccccc1>[F:1][C:2]([F:3])([F:4])[c:5]1[c:6]([CH2:7][Br:8])[cH:9][cH:10][cH:11][c:12]1[Cl:13]\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Br:8].[F:1][C:2]([F:3])([F:4])[c:5]1[c:6]([CH3:7])[cH:9][cH:10][cH:11][c:12]1[Cl:13]>ClC(Cl)(Cl)Cl.ClCCl.O.O=C(OOC(=O)c1ccccc1)c1ccccc1>[F:1][C:2]([F:3])([F:4])[c:5]1[c:6]([CH2:7][Br:8])[cH:9][cH:10][cH:11][c:12]1[Cl:13]\"}",
"reactionStep": {
"id": "sa_ae68e609a04f68e5fb410654",
"reactionHash": "8934c016936e77bea1fb69601f88e270e07fdd923983eb2f45f05c46671a7a51"
},
"children": [
{
"id": "11702",
"routeId": "sa_7d4102fdcbe8305a67bf0475",
"moleculeId": "sa_b58e9c137b8b83fd1ba66082",
"parentId": "11701",
"isLeaf": true,
"molecule": {
"id": "sa_b58e9c137b8b83fd1ba66082",
"inchikey": "DRFZWZZCMLHZDO-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Cl)c1C(F)(F)F"
},
"smiles": "Cc1cccc(Cl)c1C(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11703",
"routeId": "sa_7d4102fdcbe8305a67bf0475",
"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "11701",
"isLeaf": true,
"molecule": {
"id": "sa_ccdcf23ac83e7a68bfa4f2e5",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"smiles": "O=C1CCC(=O)N1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11704",
"routeId": "sa_7d4102fdcbe8305a67bf0475",
"moleculeId": "sa_5751fe9d2c91206b18771e25",
"parentId": "11700",
"isLeaf": false,
"molecule": {
"id": "sa_5751fe9d2c91206b18771e25",
"inchikey": "XTHUDKQRZVVDNY-UHFFFAOYSA-N",
"smiles": "CC(C)CNC1CCN(C(=O)OC(C)(C)C)CC1"
},
"smiles": "CC(C)CNC1CCN(C(=O)OC(C)(C)C)CC1",
"reactionStepId": "sa_6c4a0bb3a79587360e2d4a89",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060079554A1;0342;340493\",\"rsmi\":\"O=[C:6]1[CH2:7][CH2:8][N:9]([C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[CH2:17][CH2:18]1.[CH3:1][CH:2]([CH3:3])[CH2:4][NH2:5]>CCO.[H][H].[Pd]>[CH3:1][CH:2]([CH3:3])[CH2:4][NH:5][CH:6]1[CH2:7][CH2:8][N:9]([C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[CH2:17][CH2:18]1\"},\"mapped_reaction_smiles\":\"O=[C:6]1[CH2:7][CH2:8][N:9]([C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[CH2:17][CH2:18]1.[CH3:1][CH:2]([CH3:3])[CH2:4][NH2:5]>CCO.[H][H].[Pd]>[CH3:1][CH:2]([CH3:3])[CH2:4][NH:5][CH:6]1[CH2:7][CH2:8][N:9]([C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[CH2:17][CH2:18]1\"}",
"reactionStep": {
"id": "sa_6c4a0bb3a79587360e2d4a89",
"reactionHash": "e905be344a059c504abc39ada173338533ed5aa3c46ffb2fea4807d53f0554fd"
},
"children": [
{
"id": "11705",
"routeId": "sa_7d4102fdcbe8305a67bf0475",
"moleculeId": "sa_7c48bb9f07df84f8b9fd5ad9",
"parentId": "11704",
"isLeaf": true,
"molecule": {
"id": "sa_7c48bb9f07df84f8b9fd5ad9",
"inchikey": "KDSNLYIMUZNERS-UHFFFAOYSA-N",
"smiles": "CC(C)CN"
},
"smiles": "CC(C)CN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11706",
"routeId": "sa_7d4102fdcbe8305a67bf0475",
"moleculeId": "sa_806e424090667321a5b9727c",
"parentId": "11704",
"isLeaf": true,
"molecule": {
"id": "sa_806e424090667321a5b9727c",
"inchikey": "ROUYFJUVMYHXFJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(=O)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCC(=O)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}