Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Fc1ccc(-c2nc3n(c2Br)CCCC3)cc1
InChiKey
USWXDGKRMFKIHI-UHFFFAOYSA-N
Route Content Hash
bd7ca42e72c4e33112ce29dcdfa1633d2f0e029e74ab060f9fb1b7d610edc38e
Route Signature
11a9a037e8ae131f94901f50934fd26fb74a64312a0fec182decd0c7ac206aea
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzu500ou19dd44nfmqge",
"signature": "11a9a037e8ae131f94901f50934fd26fb74a64312a0fec182decd0c7ac206aea",
"contentHash": "bd7ca42e72c4e33112ce29dcdfa1633d2f0e029e74ab060f9fb1b7d610edc38e",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzu500ot19dduh73wlfu",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-09076",
"moleculeId": "rh1nulzrlsnq9846q442svo7",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "rh1nulzrlsnq9846q442svo7",
"inchikey": "USWXDGKRMFKIHI-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2nc3n(c2Br)CCCC3)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzu600ov19dd1fuyfl7q",
"routeId": "cmisbzzu500ou19dd44nfmqge",
"moleculeId": "rh1nulzrlsnq9846q442svo7",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150344481A1;0792;1795560\",\"rsmi\":\"O=C1CCC(=O)N1[Br:8].[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][n:9]3[c:14]([n:15]2)[CH2:13][CH2:12][CH2:11][CH2:10]3)[cH:16][cH:17]1>ClCCl>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[c:7]([Br:8])[n:9]3[c:14]([n:15]2)[CH2:13][CH2:12][CH2:11][CH2:10]3)[cH:16][cH:17]1\"}",
"molecule": {
"id": "rh1nulzrlsnq9846q442svo7",
"inchikey": "USWXDGKRMFKIHI-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2nc3n(c2Br)CCCC3)cc1"
},
"children": [
{
"id": "cmisbzzu600ow19ddp19nhrir",
"routeId": "cmisbzzu500ou19dd44nfmqge",
"moleculeId": "ldzpddaj6qzeoatsim3unawk",
"parentId": "cmisbzzu600ov19dd1fuyfl7q",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150344481A1;0790;1795559\",\"rsmi\":\"[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][n:8]3[cH:9][cH:10][cH:11][cH:12][c:13]3[n:14]2)[cH:15][cH:16]1>CCO.[H][H].[Pd]>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][n:8]3[c:13]([n:14]2)[CH2:12][CH2:11][CH2:10][CH2:9]3)[cH:15][cH:16]1\"}",
"molecule": {
"id": "ldzpddaj6qzeoatsim3unawk",
"inchikey": "UFZVXOIOAAQVMF-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2cn3c(n2)CCCC3)cc1"
},
"children": [
{
"id": "cmisbzzu600oy19dd5gn110oq",
"routeId": "cmisbzzu500ou19dd44nfmqge",
"moleculeId": "qhsy291vjofnawiyw9y2zk2w",
"parentId": "cmisbzzu600ow19ddp19nhrir",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150344481A1;0788;1795558\",\"rsmi\":\"O=[C:6]([c:5]1[cH:4][cH:3][c:2]([F:1])[cH:16][cH:15]1)[CH2:7]Br.[n:8]1[cH:9][cH:10][cH:11][cH:12][c:13]1[NH2:14]>CCO>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][n:8]3[cH:9][cH:10][cH:11][cH:12][c:13]3[n:14]2)[cH:15][cH:16]1\"}",
"molecule": {
"id": "qhsy291vjofnawiyw9y2zk2w",
"inchikey": "PNOFVTHZVLYOFR-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2cn3ccccc3n2)cc1"
},
"children": [
{
"id": "cmisbzzu600oz19ddiiq4rt04",
"routeId": "cmisbzzu500ou19dd44nfmqge",
"moleculeId": "qaovt4uzy7re1ygj7war9drb",
"parentId": "cmisbzzu600oy19dd5gn110oq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qaovt4uzy7re1ygj7war9drb",
"inchikey": "ICSNLGPSRYBMBD-UHFFFAOYSA-N",
"smiles": "Nc1ccccn1"
},
"children": []
},
{
"id": "cmisbzzu600p019ddsirwuaxu",
"routeId": "cmisbzzu500ou19dd44nfmqge",
"moleculeId": "m1qwdkg6vesgg25jeta7du6p",
"parentId": "cmisbzzu600oy19dd5gn110oq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m1qwdkg6vesgg25jeta7du6p",
"inchikey": "ZJFWCELATJMDNO-UHFFFAOYSA-N",
"smiles": "O=C(CBr)c1ccc(F)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzzu600ox19ddh874z3tl",
"routeId": "cmisbzzu500ou19dd44nfmqge",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisbzzu600ov19dd1fuyfl7q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
}