Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nn(-c2c(F)cccc2C#N)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
InChiKey
ZIJGUDNMWJNPJV-UHFFFAOYSA-N
Route Content Hash
9da8720ec0ca795b58f3fba5a3dd24c797be827d8d9f05d3547bfddd912b3b9b
Route Signature
81798dce9848f605d7873ca9f8633292f326e483416a42d8e2bb080fc1438678
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07m900bz5idd1qwgi81t",
"signature": "81798dce9848f605d7873ca9f8633292f326e483416a42d8e2bb080fc1438678",
"contentHash": "9da8720ec0ca795b58f3fba5a3dd24c797be827d8d9f05d3547bfddd912b3b9b",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07m900by5iddpmypn3o5",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-07976",
"moleculeId": "ppfzm7x2fly45sr13aakmz20",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ppfzm7x2fly45sr13aakmz20",
"inchikey": "ZIJGUDNMWJNPJV-UHFFFAOYSA-N",
"smiles": "Cc1nn(-c2c(F)cccc2C#N)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07ma00c05iddf1x0m747",
"routeId": "cmisc07m900bz5idd1qwgi81t",
"moleculeId": "ppfzm7x2fly45sr13aakmz20",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214784A1;0236;1258780\",\"rsmi\":\"O=[CH:16][c:15]1[c:2]([CH3:1])[n:3][n:4](-[c:5]2[c:6]([C:7]#[N:8])[cH:9][cH:10][cH:11][c:12]2[F:13])[cH:14]1.[NH:17]1[CH2:18][CH2:19][C:20]2([CH2:21][CH2:22]1)[O:23][CH2:24][C:25]([F:26])([F:27])[c:28]1[c:29]2[s:30][c:31]([Cl:32])[cH:33]1>CC(=O)OB(OC(C)=O)OC(C)=O.CCN(CC)CC.Cl.ClCCCl.[Na+]>[CH3:1][c:2]1[n:3][n:4](-[c:5]2[c:6]([C:7]#[N:8])[cH:9][cH:10][cH:11][c:12]2[F:13])[cH:14][c:15]1[CH2:16][N:17]1[CH2:18][CH2:19][C:20]2([CH2:21][CH2:22]1)[O:23][CH2:24][C:25]([F:26])([F:27])[c:28]1[c:29]2[s:30][c:31]([Cl:32])[cH:33]1\"}",
"molecule": {
"id": "ppfzm7x2fly45sr13aakmz20",
"inchikey": "ZIJGUDNMWJNPJV-UHFFFAOYSA-N",
"smiles": "Cc1nn(-c2c(F)cccc2C#N)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12"
},
"children": [
{
"id": "cmisc07ma00c15iddnhlqpmom",
"routeId": "cmisc07m900bz5idd1qwgi81t",
"moleculeId": "aqqxl5fqqlws0qgpx2alxevp",
"parentId": "cmisc07ma00c05iddf1x0m747",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214784A1;0123;1258737\",\"rsmi\":\"F[c:5]1[c:6]([C:7]#[N:8])[cH:9][cH:10][cH:11][c:12]1[F:13].[CH3:1][c:2]1[n:3][nH:4][cH:14][c:15]1[CH:16]=[O:17]>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[n:3][n:4](-[c:5]2[c:6]([C:7]#[N:8])[cH:9][cH:10][cH:11][c:12]2[F:13])[cH:14][c:15]1[CH:16]=[O:17]\"}",
"molecule": {
"id": "aqqxl5fqqlws0qgpx2alxevp",
"inchikey": "CUTQQGFJKYGEQQ-UHFFFAOYSA-N",
"smiles": "Cc1nn(-c2c(F)cccc2C#N)cc1C=O"
},
"children": [
{
"id": "cmisc07ma00c35idd8vtepefr",
"routeId": "cmisc07m900bz5idd1qwgi81t",
"moleculeId": "gl3k3tsw2qsqv92ye38b28hw",
"parentId": "cmisc07ma00c15iddnhlqpmom",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gl3k3tsw2qsqv92ye38b28hw",
"inchikey": "NWDMGTFNIOCVDU-UHFFFAOYSA-N",
"smiles": "Cc1n[nH]cc1C=O"
},
"children": []
},
{
"id": "cmisc07ma00c45iddku81vekz",
"routeId": "cmisc07m900bz5idd1qwgi81t",
"moleculeId": "ili7c9mtqd5je8p3qpzg4hac",
"parentId": "cmisc07ma00c15iddnhlqpmom",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ili7c9mtqd5je8p3qpzg4hac",
"inchikey": "GKPHNZYMLJPYJJ-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(F)c1F"
},
"children": []
}
]
},
{
"id": "cmisc07ma00c25iddvt9be5v9",
"routeId": "cmisc07m900bz5idd1qwgi81t",
"moleculeId": "h55l0dnsag6h3eidu0yujb28",
"parentId": "cmisc07ma00c05iddf1x0m747",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214784A1;0096;1258729\",\"rsmi\":\"CC(C)(C)OC(=O)[N:9]1[CH2:8][CH2:7][C:6]2([O:5][CH2:4][C:2]([F:1])([F:3])[c:13]3[c:12]2[s:17][c:15]([Cl:16])[cH:14]3)[CH2:11][CH2:10]1>CC(C)O.Cl.O.[Na+].O>[F:1][C:2]1([F:3])[CH2:4][O:5][C:6]2([CH2:7][CH2:8][NH:9][CH2:10][CH2:11]2)[c:12]2[c:13]1[cH:14][c:15]([Cl:16])[s:17]2\"}",
"molecule": {
"id": "h55l0dnsag6h3eidu0yujb28",
"inchikey": "YYNOJCBVROUTEB-UHFFFAOYSA-N",
"smiles": "FC1(F)COC2(CCNCC2)c2sc(Cl)cc21"
},
"children": [
{
"id": "cmisc07ma00c55idd2yhp7src",
"routeId": "cmisc07m900bz5idd1qwgi81t",
"moleculeId": "gp0tix42grn6w5b5pap1afd8",
"parentId": "cmisc07ma00c25iddvt9be5v9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gp0tix42grn6w5b5pap1afd8",
"inchikey": "CJZBPDGXEFFTMB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12"
},
"children": []
}
]
}
]
}
}