Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)C(Oc1cccc2[nH]ccc12)C(=O)OCC
InChiKey
DXCNQXWUOLNHNI-UHFFFAOYSA-N
Route Content Hash
c2b19d42ef2455b06f914c268b64e7f8cf2cb5b64545a7c2738904349b87219a
Route Signature
0986bab1ce916b43cf22613fdbfa3c7935263358f5565288620c61c50b62a8d6
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00gj032p19ddftzptqsq",
"signature": "0986bab1ce916b43cf22613fdbfa3c7935263358f5565288620c61c50b62a8d6",
"contentHash": "c2b19d42ef2455b06f914c268b64e7f8cf2cb5b64545a7c2738904349b87219a",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d6f01z3a8ddv1cwwudy",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01419",
"moleculeId": "l879vx75utmdm4ue0qtpl5gx",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "l879vx75utmdm4ue0qtpl5gx",
"inchikey": "DXCNQXWUOLNHNI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Oc1cccc2[nH]ccc12)C(=O)OCC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00gk032q19dddzpblm8g",
"routeId": "cmisc00gj032p19ddftzptqsq",
"moleculeId": "l879vx75utmdm4ue0qtpl5gx",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070203099A1;0067;489259\",\"rsmi\":\"O=C(OCc1ccccc1)[n:12]1[cH:11][cH:10][c:9]2[c:8]([O:7][CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[C:17](=[O:18])[O:19][CH2:20][CH3:21])[cH:16][cH:15][cH:14][c:13]21>CCO.[H][H].[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([O:7][c:8]1[c:9]2[cH:10][cH:11][nH:12][c:13]2[cH:14][cH:15][cH:16]1)[C:17](=[O:18])[O:19][CH2:20][CH3:21]\"}",
"molecule": {
"id": "l879vx75utmdm4ue0qtpl5gx",
"inchikey": "DXCNQXWUOLNHNI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Oc1cccc2[nH]ccc12)C(=O)OCC"
},
"children": [
{
"id": "cmisc00gk032r19ddd4326nzz",
"routeId": "cmisc00gj032p19ddftzptqsq",
"moleculeId": "uez5vd3ggda9tra7jrv0pbo6",
"parentId": "cmisc00gk032q19dddzpblm8g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070203099A1;0066;489258\",\"rsmi\":\"Br[CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[C:27](=[O:28])[O:29][CH2:30][CH3:31].[OH:7][c:8]1[c:9]2[cH:10][cH:11][n:12]([C:13](=[O:14])[O:15][CH2:16][c:17]3[cH:18][cH:19][cH:20][cH:21][cH:22]3)[c:23]2[cH:24][cH:25][cH:26]1>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([O:7][c:8]1[c:9]2[cH:10][cH:11][n:12]([C:13](=[O:14])[O:15][CH2:16][c:17]3[cH:18][cH:19][cH:20][cH:21][cH:22]3)[c:23]2[cH:24][cH:25][cH:26]1)[C:27](=[O:28])[O:29][CH2:30][CH3:31]\"}",
"molecule": {
"id": "uez5vd3ggda9tra7jrv0pbo6",
"inchikey": "WRBBNNCEMXSLIC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Oc1cccc2c1ccn2C(=O)OCc1ccccc1)C(=O)OCC"
},
"children": [
{
"id": "cmisc00gk032s19ddviqz6ebk",
"routeId": "cmisc00gj032p19ddftzptqsq",
"moleculeId": "xicwdhy0jw3tddz3iec2a7zt",
"parentId": "cmisc00gk032r19ddd4326nzz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xicwdhy0jw3tddz3iec2a7zt",
"inchikey": "FNJVDWXUKLTFFL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Br)C(=O)OCC"
},
"children": []
},
{
"id": "cmisc00gl032t19dd57ucjn8j",
"routeId": "cmisc00gj032p19ddftzptqsq",
"moleculeId": "cgg8vga0x7ojvb1j724mzu6i",
"parentId": "cmisc00gk032r19ddd4326nzz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070203099A1;0065;489257\",\"rsmi\":\"CC(C)(C)[Si](C)(C)[O:16][c:15]1[c:14]2[cH:13][cH:12][n:11]([C:2](=[O:1])[O:3][CH2:4][c:5]3[cH:6][cH:7][cH:8][cH:9][cH:10]3)[c:20]2[cH:19][cH:18][cH:17]1>C1CCOC1.CC(=O)O.CCCC[N+](CCCC)(CCCC)CCCC.F>[O:1]=[C:2]([O:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[n:11]1[cH:12][cH:13][c:14]2[c:15]([OH:16])[cH:17][cH:18][cH:19][c:20]12\"}",
"molecule": {
"id": "cgg8vga0x7ojvb1j724mzu6i",
"inchikey": "HDCDVKFQYKJZFG-UHFFFAOYSA-N",
"smiles": "O=C(OCc1ccccc1)n1ccc2c(O)cccc21"
},
"children": [
{
"id": "cmisc00gl032u19ddu9f25oa1",
"routeId": "cmisc00gj032p19ddftzptqsq",
"moleculeId": "m3vyo0p8gr5v9ooxmaf97so1",
"parentId": "cmisc00gl032t19dd57ucjn8j",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070203099A1;0064;489256\",\"rsmi\":\"Cl[C:14](=[O:15])[O:16][CH2:17][c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1.[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[c:10]2[cH:11][cH:12][nH:13][c:24]2[cH:25][cH:26][cH:27]1>CCOCC.ClCCl.NCCN.O.Br.[Na+].O>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[c:10]2[cH:11][cH:12][n:13]([C:14](=[O:15])[O:16][CH2:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[c:24]2[cH:25][cH:26][cH:27]1\"}",
"molecule": {
"id": "m3vyo0p8gr5v9ooxmaf97so1",
"inchikey": "WIIKFKATYFTIGZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1cccc2c1ccn2C(=O)OCc1ccccc1"
},
"children": [
{
"id": "cmisc00gl032v19ddjuzthovf",
"routeId": "cmisc00gj032p19ddftzptqsq",
"moleculeId": "t99zbvd0rs5xqa2rk3ql3o8o",
"parentId": "cmisc00gl032u19ddu9f25oa1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070203099A1;0063;489255\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][c:9]1[c:10]2[cH:11][cH:12][nH:13][c:14]2[cH:15][cH:16][cH:17]1>ClCCl.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[c:10]2[cH:11][cH:12][nH:13][c:14]2[cH:15][cH:16][cH:17]1\"}",
"molecule": {
"id": "t99zbvd0rs5xqa2rk3ql3o8o",
"inchikey": "DXWMQIPBFPYBTD-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1cccc2[nH]ccc12"
},
"children": [
{
"id": "cmisc00gl032x19dddg4tuh7e",
"routeId": "cmisc00gj032p19ddftzptqsq",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisc00gl032v19ddjuzthovf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisc00gl032y19ddnvcyjk78",
"routeId": "cmisc00gj032p19ddftzptqsq",
"moleculeId": "n34ap4me59huu453ajha0ha8",
"parentId": "cmisc00gl032v19ddjuzthovf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n34ap4me59huu453ajha0ha8",
"inchikey": "NLMQHXUGJIAKTH-UHFFFAOYSA-N",
"smiles": "Oc1cccc2[nH]ccc12"
},
"children": []
}
]
},
{
"id": "cmisc00gl032w19ddcvr1x7nj",
"routeId": "cmisc00gj032p19ddftzptqsq",
"moleculeId": "ajpye5etjcbvu8nzkwwrcytx",
"parentId": "cmisc00gl032u19ddu9f25oa1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ajpye5etjcbvu8nzkwwrcytx",
"inchikey": "HSDAJNMJOMSNEV-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OCc1ccccc1"
},
"children": []
}
]
}
]
}
]
}
]
}
}