Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3[nH]nc(Cl)c23)c1
InChiKey
ZTMDEBDROOTYQY-UHFFFAOYSA-N
Route Content Hash
ccf50918d7d2dd05fc9a1c9c5b9e1a899c46012781cf08f85962d2d0a240a09b
Route Signature
9c5d3a377a1c6b77e3e236dd9f0ea0e0cd2bdaf61714a3d47dc2b9b3fff321af
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": "cmisc00d302p719dd0c3jlr8z",
"signature": "9c5d3a377a1c6b77e3e236dd9f0ea0e0cd2bdaf61714a3d47dc2b9b3fff321af",
"contentHash": "ccf50918d7d2dd05fc9a1c9c5b9e1a899c46012781cf08f85962d2d0a240a09b",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d4f01pza8ddic0uatkg",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01791",
"moleculeId": "g1m3v0722pnj9cl7l1agv38h",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "g1m3v0722pnj9cl7l1agv38h",
"inchikey": "ZTMDEBDROOTYQY-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3[nH]nc(Cl)c23)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00d402p819ddis15pgcb",
"routeId": "cmisc00d302p719dd0c3jlr8z",
"moleculeId": "g1m3v0722pnj9cl7l1agv38h",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080275097A1;0595;630170\",\"rsmi\":\"O=C1CCC(=O)N1[Cl:20].[N:1]#[C:2][c:3]1[cH:4][c:5]([Cl:6])[cH:7][c:8]([O:9][c:10]2[c:11]3[c:12]([cH:13][cH:14][c:15]2[Cl:16])[nH:17][n:18][cH:19]3)[cH:21]1>C1CCOC1.CC(C)(C)O.CN(C)C=O.[K+]>[N:1]#[C:2][c:3]1[cH:4][c:5]([Cl:6])[cH:7][c:8]([O:9][c:10]2[c:11]3[c:12]([cH:13][cH:14][c:15]2[Cl:16])[nH:17][n:18][c:19]3[Cl:20])[cH:21]1\"}",
"molecule": {
"id": "g1m3v0722pnj9cl7l1agv38h",
"inchikey": "ZTMDEBDROOTYQY-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3[nH]nc(Cl)c23)c1"
},
"children": [
{
"id": "cmisc00d402p919ddik406ljb",
"routeId": "cmisc00d302p719dd0c3jlr8z",
"moleculeId": "rw09y9liskmu5ayqml8vs4n6",
"parentId": "cmisc00d402p819ddis15pgcb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080275097A1;0584;630165\",\"rsmi\":\"Br[c:3]1[cH:4][c:5]([Cl:6])[cH:7][c:8]([O:9][c:10]2[c:11]3[cH:12][n:13][nH:14][c:15]3[cH:16][cH:17][c:18]2[Cl:19])[cH:20]1.[N:1]#[CH:2]>CN(C)C=O.C#N.[Zn+2]>[N:1]#[C:2][c:3]1[cH:4][c:5]([Cl:6])[cH:7][c:8]([O:9][c:10]2[c:11]3[cH:12][n:13][nH:14][c:15]3[cH:16][cH:17][c:18]2[Cl:19])[cH:20]1\"}",
"molecule": {
"id": "rw09y9liskmu5ayqml8vs4n6",
"inchikey": "REWTVBRBMJUFLS-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3[nH]ncc23)c1"
},
"children": [
{
"id": "cmisc00d402pb19ddwrs8mz2j",
"routeId": "cmisc00d302p719dd0c3jlr8z",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc00d402p919ddik406ljb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisc00d402pc19ddanca92y5",
"routeId": "cmisc00d302p719dd0c3jlr8z",
"moleculeId": "d8cpeaznxl2yqurr2yi5edrb",
"parentId": "cmisc00d402p919ddik406ljb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080275097A1;0582;630164\",\"rsmi\":\"O=[CH:8][c:7]1[c:6]([O:5][c:4]2[cH:3][c:2]([Cl:1])[cH:19][c:17]([Br:18])[cH:16]2)[c:14]([Cl:15])[cH:13][cH:12][c:11]1F.[NH2:9][NH2:10]>CCO.O.O>[Cl:1][c:2]1[cH:3][c:4]([O:5][c:6]2[c:7]3[cH:8][n:9][nH:10][c:11]3[cH:12][cH:13][c:14]2[Cl:15])[cH:16][c:17]([Br:18])[cH:19]1\"}",
"molecule": {
"id": "d8cpeaznxl2yqurr2yi5edrb",
"inchikey": "PSZCFUGPFTWVIN-UHFFFAOYSA-N",
"smiles": "Clc1cc(Br)cc(Oc2c(Cl)ccc3[nH]ncc23)c1"
},
"children": [
{
"id": "cmisc00d402pd19dds0q6463k",
"routeId": "cmisc00d302p719dd0c3jlr8z",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisc00d402pc19ddanca92y5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"children": []
},
{
"id": "cmisc00d502pe19ddo9lm50t8",
"routeId": "cmisc00d302p719dd0c3jlr8z",
"moleculeId": "ca4qrjb4w3xt0arrweg4gu18",
"parentId": "cmisc00d402pc19ddanca92y5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080275097A1;0580;630163\",\"rsmi\":\"CN(C)[CH:2]=[O:1].[cH:3]1[c:4]([O:5][c:6]2[cH:7][c:8]([Br:9])[cH:10][c:11]([Cl:12])[cH:13]2)[c:14]([Cl:15])[cH:16][cH:17][c:18]1[F:19]>C1CCOC1.CC(C)NC(C)C.[Li+]>[O:1]=[CH:2][c:3]1[c:4]([O:5][c:6]2[cH:7][c:8]([Br:9])[cH:10][c:11]([Cl:12])[cH:13]2)[c:14]([Cl:15])[cH:16][cH:17][c:18]1[F:19]\"}",
"molecule": {
"id": "ca4qrjb4w3xt0arrweg4gu18",
"inchikey": "QQJMDYAJKZBZSV-UHFFFAOYSA-N",
"smiles": "O=Cc1c(F)ccc(Cl)c1Oc1cc(Cl)cc(Br)c1"
},
"children": [
{
"id": "cmisc00d502pf19dd3nzktez7",
"routeId": "cmisc00d302p719dd0c3jlr8z",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc00d502pe19ddo9lm50t8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
},
{
"id": "cmisc00d502pg19ddwfjogwwp",
"routeId": "cmisc00d302p719dd0c3jlr8z",
"moleculeId": "hx2j2yvl898a1tsvosc340f0",
"parentId": "cmisc00d502pe19ddo9lm50t8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080275097A1;0578;630162\",\"rsmi\":\"F[c:6]1[cH:7][c:8]([Br:9])[cH:10][c:11]([Cl:12])[cH:13]1.[F:1][c:2]1[cH:3][c:4]([OH:5])[c:14]([Cl:15])[cH:16][cH:17]1>CN1CCCC1=O.O.O=C(O)O.[K+].[K+]>[F:1][c:2]1[cH:3][c:4]([O:5][c:6]2[cH:7][c:8]([Br:9])[cH:10][c:11]([Cl:12])[cH:13]2)[c:14]([Cl:15])[cH:16][cH:17]1\"}",
"molecule": {
"id": "hx2j2yvl898a1tsvosc340f0",
"inchikey": "VOXOOPAOLNRJDW-UHFFFAOYSA-N",
"smiles": "Fc1ccc(Cl)c(Oc2cc(Cl)cc(Br)c2)c1"
},
"children": [
{
"id": "cmisc00d502ph19dd38f0mqh7",
"routeId": "cmisc00d302p719dd0c3jlr8z",
"moleculeId": "beffjybbnjkz0eyn1szxz3v3",
"parentId": "cmisc00d502pg19ddwfjogwwp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "beffjybbnjkz0eyn1szxz3v3",
"inchikey": "GGMDFPMASIXEIR-UHFFFAOYSA-N",
"smiles": "Fc1cc(Cl)cc(Br)c1"
},
"children": []
},
{
"id": "cmisc00d502pi19ddqu2i50h1",
"routeId": "cmisc00d302p719dd0c3jlr8z",
"moleculeId": "m0304difd271ohztly0vk6yj",
"parentId": "cmisc00d502pg19ddwfjogwwp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m0304difd271ohztly0vk6yj",
"inchikey": "CMQOZIKIOASEIN-UHFFFAOYSA-N",
"smiles": "Oc1cc(F)ccc1Cl"
},
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "cmisc00d402pa19ddorafb5oy",
"routeId": "cmisc00d302p719dd0c3jlr8z",
"moleculeId": "vox5yuq59rybvkh246qo7jdj",
"parentId": "cmisc00d402p819ddis15pgcb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vox5yuq59rybvkh246qo7jdj",
"inchikey": "JRNVZBWKYDBUCA-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Cl"
},
"children": []
}
]
}
}