Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(c1ccc(C#N)nc1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChiKey
GOTRUCUKLDGOLM-UHFFFAOYSA-N
Route Content Hash
a35e35f26d029b9751a1bf257579926ef18e1986bcfe0c62783835f493bac851
Route Signature
80b9d9880a511860dabd8ee7ea84c1473a983e6ccf5d842488ac76a0d2eff027
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ag9022n7qddz2wiet6h",
"signature": "80b9d9880a511860dabd8ee7ea84c1473a983e6ccf5d842488ac76a0d2eff027",
"contentHash": "a35e35f26d029b9751a1bf257579926ef18e1986bcfe0c62783835f493bac851",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0ag8022m7qddxos46idy",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04002",
"moleculeId": "zl9qkxoxte3fslx19wzwz835",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zl9qkxoxte3fslx19wzwz835",
"inchikey": "GOTRUCUKLDGOLM-UHFFFAOYSA-N",
"smiles": "CC(c1ccc(C#N)nc1)C(O)(Cn1cncn1)c1ccc(F)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ag9022o7qddxmv0bm3d",
"routeId": "cmisc0ag9022n7qddz2wiet6h",
"moleculeId": "zl9qkxoxte3fslx19wzwz835",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05364938;;304496\",\"rsmi\":\"C[Si](C)(C)[C:7]#[N:8].[O-][n+:5]1[cH:4][c:3]([CH:2]([CH3:1])[C:11]([OH:12])([CH2:13][n:14]2[cH:15][n:16][cH:17][n:18]2)[c:19]2[c:20]([F:21])[cH:22][c:23]([F:24])[cH:25][cH:26]2)[cH:10][cH:9][cH:6]1>CN(C)C(=O)Cl.ClCCl>[CH3:1][CH:2]([c:3]1[cH:4][n:5][c:6]([C:7]#[N:8])[cH:9][cH:10]1)[C:11]([OH:12])([CH2:13][n:14]1[cH:15][n:16][cH:17][n:18]1)[c:19]1[c:20]([F:21])[cH:22][c:23]([F:24])[cH:25][cH:26]1\"}",
"molecule": {
"id": "zl9qkxoxte3fslx19wzwz835",
"inchikey": "GOTRUCUKLDGOLM-UHFFFAOYSA-N",
"smiles": "CC(c1ccc(C#N)nc1)C(O)(Cn1cncn1)c1ccc(F)cc1F"
},
"children": [
{
"id": "cmisc0ag9022p7qdd5ipt00ja",
"routeId": "cmisc0ag9022n7qddz2wiet6h",
"moleculeId": "mnuqvamouuos6hpe6cv7fz3u",
"parentId": "cmisc0ag9022o7qddxmv0bm3d",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05364938;;304495\",\"rsmi\":\"O=C(O[OH:8])c1cccc(Cl)c1.[CH3:1][CH:2]([c:3]1[cH:4][cH:5][cH:6][n:7][cH:9]1)[C:10]([OH:11])([CH2:12][n:13]1[cH:14][n:15][cH:16][n:17]1)[c:18]1[c:19]([F:20])[cH:21][c:22]([F:23])[cH:24][cH:25]1>ClCCl>[CH3:1][CH:2]([c:3]1[cH:4][cH:5][cH:6][n+:7]([O-:8])[cH:9]1)[C:10]([OH:11])([CH2:12][n:13]1[cH:14][n:15][cH:16][n:17]1)[c:18]1[c:19]([F:20])[cH:21][c:22]([F:23])[cH:24][cH:25]1\"}",
"molecule": {
"id": "mnuqvamouuos6hpe6cv7fz3u",
"inchikey": "UGTHBYZRDDITFE-UHFFFAOYSA-N",
"smiles": "CC(c1ccc[n+]([O-])c1)C(O)(Cn1cncn1)c1ccc(F)cc1F"
},
"children": [
{
"id": "cmisc0aga022r7qddy8m981a5",
"routeId": "cmisc0ag9022n7qddz2wiet6h",
"moleculeId": "mnov0ja9iw4iylt1gf7yoaww",
"parentId": "cmisc0ag9022p7qdd5ipt00ja",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05364938;;304490\",\"rsmi\":\"[CH3:1][CH:2]([c:3]1[cH:4][cH:5][cH:6][n:7][cH:8]1)[C:9]1([c:17]2[c:18]([F:19])[cH:20][c:21]([F:22])[cH:23][cH:24]2)[O:10][CH2:11]1.[nH:12]1[cH:13][n:14][cH:15][n:16]1>CCOC(C)=O.CN(C)C=O.[Na]>[CH3:1][CH:2]([c:3]1[cH:4][cH:5][cH:6][n:7][cH:8]1)[C:9]([OH:10])([CH2:11][n:12]1[cH:13][n:14][cH:15][n:16]1)[c:17]1[c:18]([F:19])[cH:20][c:21]([F:22])[cH:23][cH:24]1\"}",
"molecule": {
"id": "mnov0ja9iw4iylt1gf7yoaww",
"inchikey": "QQQCJDLPQCOGMY-UHFFFAOYSA-N",
"smiles": "CC(c1cccnc1)C(O)(Cn1cncn1)c1ccc(F)cc1F"
},
"children": [
{
"id": "cmisc0aga022t7qdd2xez3v8x",
"routeId": "cmisc0ag9022n7qddz2wiet6h",
"moleculeId": "woonjde3dxc0dlenwg8tj1bl",
"parentId": "cmisc0aga022r7qddy8m981a5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05364938;;304489\",\"rsmi\":\"C1CO[CH2:18]C1.[CH3:1][CH:2]([c:3]1[cH:4][cH:5][cH:6][n:7][cH:8]1)[C:9]([c:10]1[c:11]([F:12])[cH:13][c:14]([F:15])[cH:16][cH:17]1)=[O:19]>O>[CH3:1][CH:2]([c:3]1[cH:4][cH:5][cH:6][n:7][cH:8]1)[C:9]1([c:10]2[c:11]([F:12])[cH:13][c:14]([F:15])[cH:16][cH:17]2)[CH2:18][O:19]1\"}",
"molecule": {
"id": "woonjde3dxc0dlenwg8tj1bl",
"inchikey": "LFXDYUXVNGDISD-UHFFFAOYSA-N",
"smiles": "CC(c1cccnc1)C1(c2ccc(F)cc2F)CO1"
},
"children": [
{
"id": "cmisc0aga022v7qddu2w9um8m",
"routeId": "cmisc0ag9022n7qddz2wiet6h",
"moleculeId": "vvb0vswl9t7391so20kllgh3",
"parentId": "cmisc0aga022t7qdd2xez3v8x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vvb0vswl9t7391so20kllgh3",
"inchikey": "WYURNTSHIVDZCO-UHFFFAOYSA-N",
"smiles": "C1CCOC1"
},
"children": []
},
{
"id": "cmisc0aga022w7qddxltz3ptw",
"routeId": "cmisc0ag9022n7qddz2wiet6h",
"moleculeId": "im6x4kyb4vp7km7d0cyhdfe7",
"parentId": "cmisc0aga022t7qdd2xez3v8x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "im6x4kyb4vp7km7d0cyhdfe7",
"inchikey": "XAKKCDAXZPWOFB-UHFFFAOYSA-N",
"smiles": "CC(C(=O)c1ccc(F)cc1F)c1cccnc1"
},
"children": []
}
]
},
{
"id": "cmisc0aga022u7qdd3jsrud0g",
"routeId": "cmisc0ag9022n7qddz2wiet6h",
"moleculeId": "xsi9ku5rafcogxgjj1ft8ggt",
"parentId": "cmisc0aga022r7qddy8m981a5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xsi9ku5rafcogxgjj1ft8ggt",
"inchikey": "NSPMIYGKQJPBQR-UHFFFAOYSA-N",
"smiles": "c1nc[nH]n1"
},
"children": []
}
]
},
{
"id": "cmisc0aga022s7qddlqcc5k3l",
"routeId": "cmisc0ag9022n7qddz2wiet6h",
"moleculeId": "zjl0gr3hld2oe06tv2vsuso6",
"parentId": "cmisc0ag9022p7qdd5ipt00ja",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zjl0gr3hld2oe06tv2vsuso6",
"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"children": []
}
]
},
{
"id": "cmisc0aga022q7qddoqmhigp5",
"routeId": "cmisc0ag9022n7qddz2wiet6h",
"moleculeId": "xamjcv6601czgnq7ri6hqv0a",
"parentId": "cmisc0ag9022o7qddxmv0bm3d",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xamjcv6601czgnq7ri6hqv0a",
"inchikey": "LEIMLDGFXIOXMT-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)C#N"
},
"children": []
}
]
}
}