Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(C(F)(F)F)cc2c1nnc1c(C)nc(-c3ccncc3C)n12
InChiKey
NNRBBYSQRDRSCZ-UHFFFAOYSA-N
Route Content Hash
2a71a938f5ab3bb4c84e013b2787b618a91543845e5b80e5b8cfa4a595fd409b
Route Signature
cb5d4962e2a4669ab895bfa015e868f9d9c34c60a61ed04ebea3d42a8bd37a18
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": "cmisc0akq02ix7qdd2bx0596o",
"signature": "cb5d4962e2a4669ab895bfa015e868f9d9c34c60a61ed04ebea3d42a8bd37a18",
"contentHash": "2a71a938f5ab3bb4c84e013b2787b618a91543845e5b80e5b8cfa4a595fd409b",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0akq02iw7qddp2x68044",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02000",
"moleculeId": "xdd1t0g6l33nyrcpanap89xe",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xdd1t0g6l33nyrcpanap89xe",
"inchikey": "NNRBBYSQRDRSCZ-UHFFFAOYSA-N",
"smiles": "COc1cc(C(F)(F)F)cc2c1nnc1c(C)nc(-c3ccncc3C)n12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0akr02iy7qdd2swhwgrs",
"routeId": "cmisc0akq02ix7qdd2bx0596o",
"moleculeId": "xdd1t0g6l33nyrcpanap89xe",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100120763A1;0637;877775\",\"rsmi\":\"O=[N:14]O.[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6]([F:7])([F:8])[F:9])[cH:10][c:11](-[n:27]2[cH:15][c:16]([CH3:17])[n:18][c:19]2-[c:20]2[c:21]([CH3:22])[cH:23][n:24][cH:25][cH:26]2)[c:12]1[NH2:13]>CC(=O)O.[Na+].[Na+].O>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6]([F:7])([F:8])[F:9])[cH:10][c:11]2[c:12]1[n:13][n:14][c:15]1[c:16]([CH3:17])[n:18][c:19](-[c:20]3[c:21]([CH3:22])[cH:23][n:24][cH:25][cH:26]3)[n:27]21\"}",
"molecule": {
"id": "xdd1t0g6l33nyrcpanap89xe",
"inchikey": "NNRBBYSQRDRSCZ-UHFFFAOYSA-N",
"smiles": "COc1cc(C(F)(F)F)cc2c1nnc1c(C)nc(-c3ccncc3C)n12"
},
"children": [
{
"id": "cmisc0akr02iz7qdd938uhydg",
"routeId": "cmisc0akq02ix7qdd2bx0596o",
"moleculeId": "skjhhrvme684wwfaru2v2i2w",
"parentId": "cmisc0akr02iy7qdd2swhwgrs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100120763A1;0636;877774\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([O:2][CH3:1])[cH:26][c:21]([C:22]([F:23])([F:24])[F:25])[cH:20][c:6]1-[n:7]1[cH:8][c:9]([CH3:10])[n:11][c:12]1-[c:13]1[c:14]([CH3:15])[cH:16][n:17][cH:18][cH:19]1>CC(=O)O.CCO.[Fe].[Na+].O>[CH3:1][O:2][c:3]1[c:4]([NH2:5])[c:6](-[n:7]2[cH:8][c:9]([CH3:10])[n:11][c:12]2-[c:13]2[c:14]([CH3:15])[cH:16][n:17][cH:18][cH:19]2)[cH:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26]1\"}",
"molecule": {
"id": "skjhhrvme684wwfaru2v2i2w",
"inchikey": "UJKHMWAGRZVUPG-UHFFFAOYSA-N",
"smiles": "COc1cc(C(F)(F)F)cc(-n2cc(C)nc2-c2ccncc2C)c1N"
},
"children": [
{
"id": "cmisc0aks02j17qddhvpwxm37",
"routeId": "cmisc0akq02ix7qdd2bx0596o",
"moleculeId": "olulvugr7ph5gj0tklzlo3g1",
"parentId": "cmisc0akr02iz7qdd938uhydg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100120763A1;0634;877773\",\"rsmi\":\"Br[c:17]1[n:12](-[c:11]2[cH:10][c:5]([C:6]([F:7])([F:8])[F:9])[cH:4][c:3]([O:2][CH3:1])[c:25]2[N+:26](=[O:27])[O-:28])[cH:13][c:14]([CH3:15])[n:16]1.OB(O)[c:18]1[c:19]([CH3:20])[cH:21][n:22][cH:23][cH:24]1>C1COCCO1.O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6]([F:7])([F:8])[F:9])[cH:10][c:11](-[n:12]2[cH:13][c:14]([CH3:15])[n:16][c:17]2-[c:18]2[c:19]([CH3:20])[cH:21][n:22][cH:23][cH:24]2)[c:25]1[N+:26](=[O:27])[O-:28]\"}",
"molecule": {
"id": "olulvugr7ph5gj0tklzlo3g1",
"inchikey": "OQURRAGLJNVDOY-UHFFFAOYSA-N",
"smiles": "COc1cc(C(F)(F)F)cc(-n2cc(C)nc2-c2ccncc2C)c1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc0aks02j27qdd2erffnj8",
"routeId": "cmisc0akq02ix7qdd2bx0596o",
"moleculeId": "orfzczzsgalzoojykiixv74r",
"parentId": "cmisc0aks02j17qddhvpwxm37",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100120763A1;0632;877772\",\"rsmi\":\"F[c:3]1[cH:4][c:5]([C:6]([F:7])([F:8])[F:9])[cH:10][c:11](-[n:12]2[cH:13][c:14]([CH3:15])[n:16][c:17]2[Br:18])[c:19]1[N+:20](=[O:21])[O-:22].[CH3:1][OH:2]>CO.CO.O.[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6]([F:7])([F:8])[F:9])[cH:10][c:11](-[n:12]2[cH:13][c:14]([CH3:15])[n:16][c:17]2[Br:18])[c:19]1[N+:20](=[O:21])[O-:22]\"}",
"molecule": {
"id": "orfzczzsgalzoojykiixv74r",
"inchikey": "PSEAHUYDOUTFBQ-UHFFFAOYSA-N",
"smiles": "COc1cc(C(F)(F)F)cc(-n2cc(C)nc2Br)c1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc0aks02j47qddsfixfs1e",
"routeId": "cmisc0akq02ix7qdd2bx0596o",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc0aks02j27qdd2erffnj8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc0aks02j57qddqr6ez34n",
"routeId": "cmisc0akq02ix7qdd2bx0596o",
"moleculeId": "du1zeb4rqmgrqvxgjvsy3fmt",
"parentId": "cmisc0aks02j27qdd2erffnj8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100120763A1;0630;877771\",\"rsmi\":\"F[c:5]1[c:6]([N+:7](=[O:8])[O-:9])[c:10]([F:11])[cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18]1.[CH3:1][c:2]1[cH:3][nH:4][c:19]([Br:20])[n:21]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[cH:3][n:4](-[c:5]2[c:6]([N+:7](=[O:8])[O-:9])[c:10]([F:11])[cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18]2)[c:19]([Br:20])[n:21]1\"}",
"molecule": {
"id": "du1zeb4rqmgrqvxgjvsy3fmt",
"inchikey": "MYZFNUDWVLOLMK-UHFFFAOYSA-N",
"smiles": "Cc1cn(-c2cc(C(F)(F)F)cc(F)c2[N+](=O)[O-])c(Br)n1"
},
"children": [
{
"id": "cmisc0aks02j67qddr6gwktzb",
"routeId": "cmisc0akq02ix7qdd2bx0596o",
"moleculeId": "epdq2ecxkpoteqkq4njgpu1e",
"parentId": "cmisc0aks02j57qddqr6ez34n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "epdq2ecxkpoteqkq4njgpu1e",
"inchikey": "AYQISCMXBQVMSY-UHFFFAOYSA-N",
"smiles": "Cc1c[nH]c(Br)n1"
},
"children": []
},
{
"id": "cmisc0aks02j77qdd5s582rcs",
"routeId": "cmisc0akq02ix7qdd2bx0596o",
"moleculeId": "x8ph0igu0yt1zpn312wsrssf",
"parentId": "cmisc0aks02j57qddqr6ez34n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "x8ph0igu0yt1zpn312wsrssf",
"inchikey": "QEDMJULSJNIGHB-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1c(F)cc(C(F)(F)F)cc1F"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0aks02j37qdd92640m7a",
"routeId": "cmisc0akq02ix7qdd2bx0596o",
"moleculeId": "huwqvy1k5qfajnvx3w9yupkj",
"parentId": "cmisc0aks02j17qddhvpwxm37",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "huwqvy1k5qfajnvx3w9yupkj",
"inchikey": "KSERCJHSQPNSJM-UHFFFAOYSA-N",
"smiles": "Cc1cnccc1B(O)O"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0aks02j07qddm0js4hnj",
"routeId": "cmisc0akq02ix7qdd2bx0596o",
"moleculeId": "eim8uhc81su40lvbk2d1krnl",
"parentId": "cmisc0akr02iy7qdd2swhwgrs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eim8uhc81su40lvbk2d1krnl",
"inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-N",
"smiles": "[O-]N=[OH+]"
},
"children": []
}
]
}
}