Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)c1noc(-c2ccc(C#Cc3cccc(F)c3)cc2)n1
InChiKey
BBUHSODZHJCSIO-UHFFFAOYSA-N
Route Content Hash
47e679838d5d1f9e281babcd6ed16239547e86040b9891e3192d1ff8abb9fad0
Route Signature
e1ea84fe3d3972142343e9564c4ec60bd6a3eae08a0e092960666300e38b5d17
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": "cmisc0aa001fi7qdd7w1cgn87",
"signature": "e1ea84fe3d3972142343e9564c4ec60bd6a3eae08a0e092960666300e38b5d17",
"contentHash": "47e679838d5d1f9e281babcd6ed16239547e86040b9891e3192d1ff8abb9fad0",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0aa001fh7qddcktziduz",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03081",
"moleculeId": "ujglttmc17odgcb8tkakvyt0",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ujglttmc17odgcb8tkakvyt0",
"inchikey": "BBUHSODZHJCSIO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1noc(-c2ccc(C#Cc3cccc(F)c3)cc2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aa101fj7qddiulpbeye",
"routeId": "cmisc0aa001fi7qdd7w1cgn87",
"moleculeId": "ujglttmc17odgcb8tkakvyt0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140221332A1;0229;1558924\",\"rsmi\":\"O=[C:8](Cl)[c:9]1[cH:10][cH:11][c:12]([C:13]#[C:14][c:15]2[cH:16][c:17]([F:18])[cH:19][cH:20][cH:21]2)[cH:22][cH:23]1.[CH3:1][C:2]([CH3:3])([CH3:4])[C:5]([NH:6][OH:7])=[NH:24]>C1COCCO1.O.c1ccncc1>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[n:6][o:7][c:8](-[c:9]2[cH:10][cH:11][c:12]([C:13]#[C:14][c:15]3[cH:16][c:17]([F:18])[cH:19][cH:20][cH:21]3)[cH:22][cH:23]2)[n:24]1\"}",
"molecule": {
"id": "ujglttmc17odgcb8tkakvyt0",
"inchikey": "BBUHSODZHJCSIO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1noc(-c2ccc(C#Cc3cccc(F)c3)cc2)n1"
},
"children": [
{
"id": "cmisc0aa101fk7qddqvhgmft2",
"routeId": "cmisc0aa001fi7qdd7w1cgn87",
"moleculeId": "ie88awk39d5yf86ozypw47n6",
"parentId": "cmisc0aa101fj7qddiulpbeye",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ie88awk39d5yf86ozypw47n6",
"inchikey": "CVOGFMYWFRFWEQ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C(=N)NO"
},
"children": []
},
{
"id": "cmisc0aa101fl7qddm42b361d",
"routeId": "cmisc0aa001fi7qdd7w1cgn87",
"moleculeId": "ufmuzgnm3tqa9b9wy6djts8e",
"parentId": "cmisc0aa101fj7qddiulpbeye",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140221332A1;0182;1558908\",\"rsmi\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[c:4]1[cH:5][cH:6][c:7]([C:8]#[C:9][c:10]2[cH:11][c:12]([F:13])[cH:14][cH:15][cH:16]2)[cH:17][cH:18]1>>[O:1]=[C:2]([Cl:3])[c:4]1[cH:5][cH:6][c:7]([C:8]#[C:9][c:10]2[cH:11][c:12]([F:13])[cH:14][cH:15][cH:16]2)[cH:17][cH:18]1\"}",
"molecule": {
"id": "ufmuzgnm3tqa9b9wy6djts8e",
"inchikey": "FFZMTMXXVWTMIV-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccc(C#Cc2cccc(F)c2)cc1"
},
"children": [
{
"id": "cmisc0aa101fm7qddfsuhv04j",
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"moleculeId": "rrbd55hhl1rb9444p2pjxsk2",
"parentId": "cmisc0aa101fl7qddm42b361d",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140221332A1;0181;1558907\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[cH:5][cH:6][c:7]([C:8]#[C:9][c:10]2[cH:11][c:12]([F:13])[cH:14][cH:15][cH:16]2)[cH:17][cH:18]1>CC#N.[Na+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][c:7]([C:8]#[C:9][c:10]2[cH:11][c:12]([F:13])[cH:14][cH:15][cH:16]2)[cH:17][cH:18]1\"}",
"molecule": {
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"inchikey": "AQZZCFKUVBQDBB-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(C#Cc2cccc(F)c2)cc1"
},
"children": [
{
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"parentId": "cmisc0aa101fm7qddfsuhv04j",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140221332A1;0180;1558906\",\"rsmi\":\"Br[c:9]1[cH:8][cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:20][cH:19]1.[CH:10]#[C:11][c:12]1[cH:13][c:14]([F:15])[cH:16][cH:17][cH:18]1>CCN(CC)CC.CN(C)C=O.O.[Cu]I.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([C:10]#[C:11][c:12]2[cH:13][c:14]([F:15])[cH:16][cH:17][cH:18]2)[cH:19][cH:20]1\"}",
"molecule": {
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"inchikey": "FRVGNDDRPHBMHE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc(C#Cc2cccc(F)c2)cc1"
},
"children": [
{
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"routeId": "cmisc0aa001fi7qdd7w1cgn87",
"moleculeId": "dwgwqk76d8qn6op2dnqatc1q",
"parentId": "cmisc0aa101fo7qddx08bzr4k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwgwqk76d8qn6op2dnqatc1q",
"inchikey": "PTRUTZFCVFUTMW-UHFFFAOYSA-N",
"smiles": "C#Cc1cccc(F)c1"
},
"children": []
},
{
"id": "cmisc0aa201fq7qddtn6trrra",
"routeId": "cmisc0aa001fi7qdd7w1cgn87",
"moleculeId": "ru6or8sdr5g6wf7kahp8tttp",
"parentId": "cmisc0aa101fo7qddx08bzr4k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "XZIAFENWXIQIKR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc(Br)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0aa101fn7qdd8c5zlqgs",
"routeId": "cmisc0aa001fi7qdd7w1cgn87",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc0aa101fl7qddm42b361d",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
}
]
}
}