Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(C2=C(c3ccc(OCc4nc5ccccn5c4Cl)cc3)C(=O)C(C)(C)O2)cc1
InChiKey
YMEOBDUNHNWSDE-UHFFFAOYSA-N
Route Content Hash
4ab3e3bad414313945b249936e25ab50a2a9aab0558f2676fee7532629dfd103
Route Signature
aaa72c42862432044f13548723b6790be47011600c1145f8e0f7a68795730b15
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07uv017a5idd32vhg66k",
"signature": "aaa72c42862432044f13548723b6790be47011600c1145f8e0f7a68795730b15",
"contentHash": "4ab3e3bad414313945b249936e25ab50a2a9aab0558f2676fee7532629dfd103",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07uv01795idd1j243jva",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05062",
"moleculeId": "nmxvsfv038trqhlrtuptjk8m",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "nmxvsfv038trqhlrtuptjk8m",
"inchikey": "YMEOBDUNHNWSDE-UHFFFAOYSA-N",
"smiles": "COc1ccc(C2=C(c3ccc(OCc4nc5ccccn5c4Cl)cc3)C(=O)C(C)(C)O2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07uw017b5iddnmbyjtun",
"routeId": "cmisc07uv017a5idd32vhg66k",
"moleculeId": "nmxvsfv038trqhlrtuptjk8m",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150322069A1;0273;1782727\",\"rsmi\":\"Cl[CH2:14][c:15]1[c:16]([Cl:17])[n:18]2[cH:19][cH:20][cH:21][cH:22][c:23]2[n:24]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7]2=[C:8]([c:9]3[cH:10][cH:11][c:12]([OH:13])[cH:25][cH:26]3)[C:27](=[O:28])[C:29]([CH3:30])([CH3:31])[O:32]2)[cH:33][cH:34]1>CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7]2=[C:8]([c:9]3[cH:10][cH:11][c:12]([O:13][CH2:14][c:15]4[c:16]([Cl:17])[n:18]5[cH:19][cH:20][cH:21][cH:22][c:23]5[n:24]4)[cH:25][cH:26]3)[C:27](=[O:28])[C:29]([CH3:30])([CH3:31])[O:32]2)[cH:33][cH:34]1\"}",
"molecule": {
"id": "nmxvsfv038trqhlrtuptjk8m",
"inchikey": "YMEOBDUNHNWSDE-UHFFFAOYSA-N",
"smiles": "COc1ccc(C2=C(c3ccc(OCc4nc5ccccn5c4Cl)cc3)C(=O)C(C)(C)O2)cc1"
},
"children": [
{
"id": "cmisc07uw017c5idd9e7eoh1i",
"routeId": "cmisc07uv017a5idd32vhg66k",
"moleculeId": "p9u7iyt05zjfkbiy7x9kve22",
"parentId": "cmisc07uw017b5iddnmbyjtun",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150322069A1;0199;1782693\",\"rsmi\":\"c1ccc(C[O:13][c:12]2[cH:11][cH:10][c:9]([C:8]3=[C:7]([c:6]4[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:23][cH:22]4)[O:21][C:18]([CH3:19])([CH3:20])[C:16]3=[O:17])[cH:15][cH:14]2)cc1>CO.[H][H].[Pd]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7]2=[C:8]([c:9]3[cH:10][cH:11][c:12]([OH:13])[cH:14][cH:15]3)[C:16](=[O:17])[C:18]([CH3:19])([CH3:20])[O:21]2)[cH:22][cH:23]1\"}",
"molecule": {
"id": "p9u7iyt05zjfkbiy7x9kve22",
"inchikey": "LMXYGAVAHBJETI-UHFFFAOYSA-N",
"smiles": "COc1ccc(C2=C(c3ccc(O)cc3)C(=O)C(C)(C)O2)cc1"
},
"children": [
{
"id": "cmisc07uw017e5iddnp0pqusv",
"routeId": "cmisc07uv017a5idd32vhg66k",
"moleculeId": "f3j38drsb8mkb0qwwl0t8i59",
"parentId": "cmisc07uw017c5idd9e7eoh1i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f3j38drsb8mkb0qwwl0t8i59",
"inchikey": "QFMSFXLFIITTAT-UHFFFAOYSA-N",
"smiles": "COc1ccc(C2=C(c3ccc(OCc4ccccc4)cc3)C(=O)C(C)(C)O2)cc1"
},
"children": []
}
]
},
{
"id": "cmisc07uw017d5iddotu5f9cq",
"routeId": "cmisc07uv017a5idd32vhg66k",
"moleculeId": "gehgx1nvt8f4l9db46oeg96q",
"parentId": "cmisc07uw017b5iddnmbyjtun",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150322069A1;0271;1782726\",\"rsmi\":\"O=C1CCC(=O)N1[Cl:5].[Cl:1][CH2:2][c:3]1[cH:4][n:6]2[cH:7][cH:8][cH:9][cH:10][c:11]2[n:12]1>ClCCl>[Cl:1][CH2:2][c:3]1[c:4]([Cl:5])[n:6]2[cH:7][cH:8][cH:9][cH:10][c:11]2[n:12]1\"}",
"molecule": {
"id": "gehgx1nvt8f4l9db46oeg96q",
"inchikey": "LLZWLTNRVWSERT-UHFFFAOYSA-N",
"smiles": "ClCc1nc2ccccn2c1Cl"
},
"children": [
{
"id": "cmisc07uw017f5iddsv31ir6o",
"routeId": "cmisc07uv017a5idd32vhg66k",
"moleculeId": "tol8839xaevr5hb1ngor75f7",
"parentId": "cmisc07uw017d5iddotu5f9cq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150322069A1;0237;1782711\",\"rsmi\":\"O=[C:3]([CH2:2][Cl:1])[CH2:4]Cl.[n:5]1[cH:6][cH:7][cH:8][cH:9][c:10]1[NH2:11]>CC#N>[Cl:1][CH2:2][c:3]1[cH:4][n:5]2[cH:6][cH:7][cH:8][cH:9][c:10]2[n:11]1\"}",
"molecule": {
"id": "tol8839xaevr5hb1ngor75f7",
"inchikey": "LBCREEUWXFNSAC-UHFFFAOYSA-N",
"smiles": "ClCc1cn2ccccc2n1"
},
"children": [
{
"id": "cmisc07ux017h5iddhah3so1x",
"routeId": "cmisc07uv017a5idd32vhg66k",
"moleculeId": "qaovt4uzy7re1ygj7war9drb",
"parentId": "cmisc07uw017f5iddsv31ir6o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qaovt4uzy7re1ygj7war9drb",
"inchikey": "ICSNLGPSRYBMBD-UHFFFAOYSA-N",
"smiles": "Nc1ccccn1"
},
"children": []
},
{
"id": "cmisc07ux017i5iddwowdod4o",
"routeId": "cmisc07uv017a5idd32vhg66k",
"moleculeId": "mh0fqrplvk0ek37ovxtb9rvd",
"parentId": "cmisc07uw017f5iddsv31ir6o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mh0fqrplvk0ek37ovxtb9rvd",
"inchikey": "SUNMBRGCANLOEG-UHFFFAOYSA-N",
"smiles": "O=C(CCl)CCl"
},
"children": []
}
]
},
{
"id": "cmisc07ux017g5iddmpx1endb",
"routeId": "cmisc07uv017a5idd32vhg66k",
"moleculeId": "vox5yuq59rybvkh246qo7jdj",
"parentId": "cmisc07uw017d5iddotu5f9cq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vox5yuq59rybvkh246qo7jdj",
"inchikey": "JRNVZBWKYDBUCA-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Cl"
},
"children": []
}
]
}
]
}
}