Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[Si](C)(C)OCc1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChiKey
BNHHDQIMEOHARO-UHFFFAOYSA-N
Route Signature
9126533eeff4ee866becb8344ff73116c05a97f2f34556af7b4bc59ef51a96fe
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c950a24012287248837e5432",
"signature": "9126533eeff4ee866becb8344ff73116c05a97f2f34556af7b4bc59ef51a96fe",
"contentHash": "ce61ee8e909044e306ac23dcfc2b650dc82deadc0cd1b2821119479778768ddf",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_60b08b94ba64ea3a174cd2a8",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09949",
"moleculeId": "sa_81240fc78565d8e4a398e7fd",
"smiles": "CC(C)(C)[Si](C)(C)OCc1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_81240fc78565d8e4a398e7fd",
"inchikey": "BNHHDQIMEOHARO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16748",
"routeId": "sa_c950a24012287248837e5432",
"moleculeId": "sa_81240fc78565d8e4a398e7fd",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_81240fc78565d8e4a398e7fd",
"inchikey": "BNHHDQIMEOHARO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1"
},
"smiles": "CC(C)(C)[Si](C)(C)OCc1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1",
"reactionStepId": "sa_78d2dc6bfb8328b522699a15",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150139905A1;0671;1690419\",\"rsmi\":\"Cl[C:15](=[O:16])[O:17][c:18]1[cH:19][cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26]1.[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([OH:14])[cH:27][cH:28]1>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([O:14][C:15](=[O:16])[O:17][c:18]2[cH:19][cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26]2)[cH:27][cH:28]1\"},\"mapped_reaction_smiles\":\"Cl[C:15](=[O:16])[O:17][c:18]1[cH:19][cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26]1.[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([OH:14])[cH:27][cH:28]1>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([O:14][C:15](=[O:16])[O:17][c:18]2[cH:19][cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26]2)[cH:27][cH:28]1\"}",
"reactionStep": {
"id": "sa_78d2dc6bfb8328b522699a15",
"reactionHash": "f4321b0edb7601b111aef97daa6e6bb97eee390a61a3d5f3b02a587ca3751ea5"
},
"children": [
{
"id": "16749",
"routeId": "sa_c950a24012287248837e5432",
"moleculeId": "sa_3863ce290d49123db29a5643",
"parentId": "16748",
"isLeaf": true,
"molecule": {
"id": "sa_3863ce290d49123db29a5643",
"inchikey": "NXLNNXIXOYSCMB-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Oc1ccc([N+](=O)[O-])cc1"
},
"smiles": "O=C(Cl)Oc1ccc([N+](=O)[O-])cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16750",
"routeId": "sa_c950a24012287248837e5432",
"moleculeId": "sa_db5e62584ba98589dc652fd5",
"parentId": "16748",
"isLeaf": false,
"molecule": {
"id": "sa_db5e62584ba98589dc652fd5",
"inchikey": "OXNXETVAZHYQFN-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1ccc(O)cc1"
},
"smiles": "CC(C)(C)[Si](C)(C)OCc1ccc(O)cc1",
"reactionStepId": "sa_00b4d6aeabdbf7e5d31ffbab",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150139905A1;0670;1690418\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([OH:14])[cH:15][cH:16]1>CCOC(C)=O.CN(C)C=O.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([OH:14])[cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([OH:14])[cH:15][cH:16]1>CCOC(C)=O.CN(C)C=O.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([OH:14])[cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_00b4d6aeabdbf7e5d31ffbab",
"reactionHash": "e5f6ce0b9d6d1d91edcf5f125708d20fb632e96ddf3b92e9a92bcad838b1a50d"
},
"children": [
{
"id": "16751",
"routeId": "sa_c950a24012287248837e5432",
"moleculeId": "sa_1785e67b778eb91f7e04c15a",
"parentId": "16750",
"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": "16752",
"routeId": "sa_c950a24012287248837e5432",
"moleculeId": "sa_6dbe1ce4a65de15f63883049",
"parentId": "16750",
"isLeaf": true,
"molecule": {
"id": "sa_6dbe1ce4a65de15f63883049",
"inchikey": "BVJSUAQZOZWCKN-UHFFFAOYSA-N",
"smiles": "OCc1ccc(O)cc1"
},
"smiles": "OCc1ccc(O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}