Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[Si](C)(C)Oc1ccc(B(O)O)cc1C1CCCCC1
InChiKey
JJDDAAYPTNCTTG-UHFFFAOYSA-N
Route Signature
f8ca0b8c38458f2585a76a8a925987ec055137d23131feea8dc5e554fddd7453
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_3da13a8b4d8cb39cf7f46e49",
"signature": "f8ca0b8c38458f2585a76a8a925987ec055137d23131feea8dc5e554fddd7453",
"contentHash": "6edc58e5197c98f9c66766db079e43a02438be19b88b82abb742253af5e04ce6",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_00e1ac458ae964aa3eb810c7",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-07562",
"moleculeId": "sa_f66e72cb54325ecb1eaea509",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(B(O)O)cc1C1CCCCC1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_f66e72cb54325ecb1eaea509",
"inchikey": "JJDDAAYPTNCTTG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(B(O)O)cc1C1CCCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8348",
"routeId": "sa_3da13a8b4d8cb39cf7f46e49",
"moleculeId": "sa_f66e72cb54325ecb1eaea509",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f66e72cb54325ecb1eaea509",
"inchikey": "JJDDAAYPTNCTTG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(B(O)O)cc1C1CCCCC1"
},
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(B(O)O)cc1C1CCCCC1",
"reactionStepId": "sa_8810ef33b5656c4f028f0494",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050014767A1;0434;221257\",\"rsmi\":\"Br[c:18]1[cH:17][c:10]([CH:11]2[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]2)[c:9]([O:8][Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7])[cH:23][cH:22]1.CC(C)O[B:19]([O:20]C(C)C)[O:21]C(C)C>C1CCOC1.[Li]CCCC>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[c:10]([CH:11]2[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]2)[cH:17][c:18]([B:19]([OH:20])[OH:21])[cH:22][cH:23]1\"},\"mapped_reaction_smiles\":\"Br[c:18]1[cH:17][c:10]([CH:11]2[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]2)[c:9]([O:8][Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7])[cH:23][cH:22]1.CC(C)O[B:19]([O:20]C(C)C)[O:21]C(C)C>C1CCOC1.[Li]CCCC>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[c:10]([CH:11]2[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]2)[cH:17][c:18]([B:19]([OH:20])[OH:21])[cH:22][cH:23]1\"}",
"reactionStep": {
"id": "sa_8810ef33b5656c4f028f0494",
"reactionHash": "e3d7781a44578fa1db5a1559c43d524e4976d47f4d95eb9a3d3247208e3b19c8"
},
"children": [
{
"id": "8349",
"routeId": "sa_3da13a8b4d8cb39cf7f46e49",
"moleculeId": "sa_0c3a1c72e8778c8e8b205e29",
"parentId": "8348",
"isLeaf": true,
"molecule": {
"id": "sa_0c3a1c72e8778c8e8b205e29",
"inchikey": "NHDIQVFFNDKAQU-UHFFFAOYSA-N",
"smiles": "CC(C)OB(OC(C)C)OC(C)C"
},
"smiles": "CC(C)OB(OC(C)C)OC(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8350",
"routeId": "sa_3da13a8b4d8cb39cf7f46e49",
"moleculeId": "sa_b2b4bd32783ab31a8e0cdf99",
"parentId": "8348",
"isLeaf": false,
"molecule": {
"id": "sa_b2b4bd32783ab31a8e0cdf99",
"inchikey": "WBBBVRSLQBKRTD-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(Br)cc1C1CCCCC1"
},
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(Br)cc1C1CCCCC1",
"reactionStepId": "sa_3270a7369a08cc8b5d32a6a2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050014767A1;0436;221258\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][c:9]1[c:10]([CH:11]2[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]2)[cH:17][c:18]([Br:19])[cH:20][cH:21]1>CCN(CC)CC.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[c:10]([CH:11]2[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]2)[cH:17][c:18]([Br:19])[cH:20][cH:21]1\"},\"mapped_reaction_smiles\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][c:9]1[c:10]([CH:11]2[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]2)[cH:17][c:18]([Br:19])[cH:20][cH:21]1>CCN(CC)CC.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[c:10]([CH:11]2[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]2)[cH:17][c:18]([Br:19])[cH:20][cH:21]1\"}",
"reactionStep": {
"id": "sa_3270a7369a08cc8b5d32a6a2",
"reactionHash": "6dcc90a5c3e6b7d7787235ad282352c9963ef4717f0055f864ceb99a4b8147de"
},
"children": [
{
"id": "8351",
"routeId": "sa_3da13a8b4d8cb39cf7f46e49",
"moleculeId": "sa_1785e67b778eb91f7e04c15a",
"parentId": "8350",
"isLeaf": true,
"molecule": {
"id": "sa_1785e67b778eb91f7e04c15a",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"smiles": "CC(C)(C)[Si](C)(C)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8352",
"routeId": "sa_3da13a8b4d8cb39cf7f46e49",
"moleculeId": "sa_674efa82a2e758604c30e4a5",
"parentId": "8350",
"isLeaf": false,
"molecule": {
"id": "sa_674efa82a2e758604c30e4a5",
"inchikey": "QQVRKOIEEIGPMK-UHFFFAOYSA-N",
"smiles": "Oc1ccc(Br)cc1C1CCCCC1"
},
"smiles": "Oc1ccc(Br)cc1C1CCCCC1",
"reactionStepId": "sa_41a877898c41f41cb71024af",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050014767A1;0438;221259\",\"rsmi\":\"[BrH:12].[OH:1][c:2]1[c:3]([CH:4]2[CH2:5][CH2:6][CH2:7][CH2:8][CH2:9]2)[cH:10][cH:11][cH:13][cH:14]1>ClCCl.Br.Br.c1ccncc1.c1ccncc1.c1ccncc1>[OH:1][c:2]1[c:3]([CH:4]2[CH2:5][CH2:6][CH2:7][CH2:8][CH2:9]2)[cH:10][c:11]([Br:12])[cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"[BrH:12].[OH:1][c:2]1[c:3]([CH:4]2[CH2:5][CH2:6][CH2:7][CH2:8][CH2:9]2)[cH:10][cH:11][cH:13][cH:14]1>ClCCl.Br.Br.c1ccncc1.c1ccncc1.c1ccncc1>[OH:1][c:2]1[c:3]([CH:4]2[CH2:5][CH2:6][CH2:7][CH2:8][CH2:9]2)[cH:10][c:11]([Br:12])[cH:13][cH:14]1\"}",
"reactionStep": {
"id": "sa_41a877898c41f41cb71024af",
"reactionHash": "c87f2dddf6b39e3b854e7016047c9587b41c9a95d6376271ed9d1675c30072bb"
},
"children": [
{
"id": "8353",
"routeId": "sa_3da13a8b4d8cb39cf7f46e49",
"moleculeId": "sa_70f4de2e51ba34b93e025a04",
"parentId": "8352",
"isLeaf": true,
"molecule": {
"id": "sa_70f4de2e51ba34b93e025a04",
"inchikey": "CPELXLSAUQHCOX-UHFFFAOYSA-N",
"smiles": "Br"
},
"smiles": "Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8354",
"routeId": "sa_3da13a8b4d8cb39cf7f46e49",
"moleculeId": "sa_e95923eec77b85dabf848f35",
"parentId": "8352",
"isLeaf": true,
"molecule": {
"id": "sa_e95923eec77b85dabf848f35",
"inchikey": "MVRPPTGLVPEMPI-UHFFFAOYSA-N",
"smiles": "Oc1ccccc1C1CCCCC1"
},
"smiles": "Oc1ccccc1C1CCCCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}