Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C#Cc1cc(OCc2c(F)cccc2F)c2nc(C)c(C(=O)O)n2c1
InChiKey
CPIRWXMFXDDKQI-UHFFFAOYSA-N
Route Content Hash
229c88f654378a267b14af2f47a07c33c4d72cf83ce6a0711c2dab31331e67ba
Route Signature
e8af08040c73afd3f9e09014d3cb9d609270440c08d8dbd1327d16693e1a39d0
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0asj03ei7qdd68a9tbaq",
"signature": "e8af08040c73afd3f9e09014d3cb9d609270440c08d8dbd1327d16693e1a39d0",
"contentHash": "229c88f654378a267b14af2f47a07c33c4d72cf83ce6a0711c2dab31331e67ba",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0asj03eh7qddmz8reb0d",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00342",
"moleculeId": "vluo16tqfmwb7evdnwmc0gm1",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "vluo16tqfmwb7evdnwmc0gm1",
"inchikey": "CPIRWXMFXDDKQI-UHFFFAOYSA-N",
"smiles": "C#Cc1cc(OCc2c(F)cccc2F)c2nc(C)c(C(=O)O)n2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ask03ej7qddx4sb1vc2",
"routeId": "cmisc0asj03ei7qdd68a9tbaq",
"moleculeId": "vluo16tqfmwb7evdnwmc0gm1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140128386A1;1171;1522921\",\"rsmi\":\"CC[O:13][C:11]([c:10]1[n:5]2[cH:4][c:3]([C:2]#[CH:1])[cH:25][c:14]([O:15][CH2:16][c:17]3[c:18]([F:19])[cH:20][cH:21][cH:22][c:23]3[F:24])[c:6]2[n:7][c:8]1[CH3:9])=[O:12]>C1CCOC1.CO.Cl.[Li+].O>[CH:1]#[C:2][c:3]1[cH:4][n:5]2[c:6]([n:7][c:8]([CH3:9])[c:10]2[C:11](=[O:12])[OH:13])[c:14]([O:15][CH2:16][c:17]2[c:18]([F:19])[cH:20][cH:21][cH:22][c:23]2[F:24])[cH:25]1\"}",
"molecule": {
"id": "vluo16tqfmwb7evdnwmc0gm1",
"inchikey": "CPIRWXMFXDDKQI-UHFFFAOYSA-N",
"smiles": "C#Cc1cc(OCc2c(F)cccc2F)c2nc(C)c(C(=O)O)n2c1"
},
"children": [
{
"id": "cmisc0ask03ek7qdd854r58p5",
"routeId": "cmisc0asj03ei7qdd68a9tbaq",
"moleculeId": "o9c7k70augkc2q5uuckb4oct",
"parentId": "cmisc0ask03ej7qddx4sb1vc2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140128386A1;1166;1522920\",\"rsmi\":\"C[Si](C)(C)[C:1]#[C:2][c:3]1[cH:4][n:5]2[c:6]([n:7][c:8]([CH3:9])[c:10]2[C:11](=[O:12])[O:13][CH2:14][CH3:15])[c:16]([O:17][CH2:18][c:19]2[c:20]([F:21])[cH:22][cH:23][cH:24][c:25]2[F:26])[cH:27]1>CO.O=C(O)O.[K+].[K+]>[CH:1]#[C:2][c:3]1[cH:4][n:5]2[c:6]([n:7][c:8]([CH3:9])[c:10]2[C:11](=[O:12])[O:13][CH2:14][CH3:15])[c:16]([O:17][CH2:18][c:19]2[c:20]([F:21])[cH:22][cH:23][cH:24][c:25]2[F:26])[cH:27]1\"}",
"molecule": {
"id": "o9c7k70augkc2q5uuckb4oct",
"inchikey": "NDFMFIMPZHEQCY-UHFFFAOYSA-N",
"smiles": "C#Cc1cc(OCc2c(F)cccc2F)c2nc(C)c(C(=O)OCC)n2c1"
},
"children": [
{
"id": "cmisc0asl03el7qdd5aositpl",
"routeId": "cmisc0asj03ei7qdd68a9tbaq",
"moleculeId": "eq0dh97sma9ly4d900j9bon2",
"parentId": "cmisc0ask03ek7qdd854r58p5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140128386A1;1161;1522919\",\"rsmi\":\"Br[c:23]1[cH:22][c:11]([O:12][CH2:13][c:14]2[c:15]([F:16])[cH:17][cH:18][cH:19][c:20]2[F:21])[c:10]2[n:9][c:7]([CH3:8])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[n:31]2[cH:30]1.[CH:24]#[C:25][Si:26]([CH3:27])([CH3:28])[CH3:29]>C1COCCO1.CCN(C(C)C)C(C)C.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]2[c:11]([O:12][CH2:13][c:14]3[c:15]([F:16])[cH:17][cH:18][cH:19][c:20]3[F:21])[cH:22][c:23]([C:24]#[C:25][Si:26]([CH3:27])([CH3:28])[CH3:29])[cH:30][n:31]12\"}",
"molecule": {
"id": "eq0dh97sma9ly4d900j9bon2",
"inchikey": "ZRYOENLXHLVPHN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cc(C#C[Si](C)(C)C)cn12"
},
"children": [
{
"id": "cmisc0asl03em7qddr4aritze",
"routeId": "cmisc0asj03ei7qdd68a9tbaq",
"moleculeId": "cssxldth70rl6oepzax0zncs",
"parentId": "cmisc0asl03el7qdd5aositpl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cssxldth70rl6oepzax0zncs",
"inchikey": "CWMFRHBXRUITQE-UHFFFAOYSA-N",
"smiles": "C#C[Si](C)(C)C"
},
"children": []
},
{
"id": "cmisc0asl03en7qdd9o5q41z7",
"routeId": "cmisc0asj03ei7qdd68a9tbaq",
"moleculeId": "wjsiz8kcb4409sdttmn8f633",
"parentId": "cmisc0asl03el7qdd5aositpl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140128386A1;1080;1522904\",\"rsmi\":\"O=[C:7]([CH:6](Cl)[C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH3:8].[NH2:9][c:10]1[c:11]([O:12][CH2:13][c:14]2[c:15]([F:16])[cH:17][cH:18][cH:19][c:20]2[F:21])[cH:22][c:23]([Br:24])[cH:25][n:26]1>CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]2[c:11]([O:12][CH2:13][c:14]3[c:15]([F:16])[cH:17][cH:18][cH:19][c:20]3[F:21])[cH:22][c:23]([Br:24])[cH:25][n:26]12\"}",
"molecule": {
"id": "wjsiz8kcb4409sdttmn8f633",
"inchikey": "DNYGLKLNMOWJIK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cc(Br)cn12"
},
"children": [
{
"id": "cmisc0asl03eo7qddh968elgc",
"routeId": "cmisc0asj03ei7qdd68a9tbaq",
"moleculeId": "x4az15810rdumrr9oldipvd2",
"parentId": "cmisc0asl03en7qdd9o5q41z7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "x4az15810rdumrr9oldipvd2",
"inchikey": "RDULEYWUGKOCMR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Cl)C(C)=O"
},
"children": []
},
{
"id": "cmisc0asl03ep7qddwehlhkta",
"routeId": "cmisc0asj03ei7qdd68a9tbaq",
"moleculeId": "ds0hiv3doa8prbr9jvqe29wm",
"parentId": "cmisc0asl03en7qdd9o5q41z7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140128386A1;1076;1522903\",\"rsmi\":\"Br[Br:6].[NH2:1][c:2]1[n:3][cH:4][cH:5][cH:7][c:8]1[O:9][CH2:10][c:11]1[c:12]([F:13])[cH:14][cH:15][cH:16][c:17]1[F:18]>CC(=O)O.CCOC(C)=O.O=S(=O)(O)O>[NH2:1][c:2]1[n:3][cH:4][c:5]([Br:6])[cH:7][c:8]1[O:9][CH2:10][c:11]1[c:12]([F:13])[cH:14][cH:15][cH:16][c:17]1[F:18]\"}",
"molecule": {
"id": "ds0hiv3doa8prbr9jvqe29wm",
"inchikey": "XPEVQMIXUMMTDD-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Br)cc1OCc1c(F)cccc1F"
},
"children": [
{
"id": "cmisc0asl03eq7qddjjs9uo0s",
"routeId": "cmisc0asj03ei7qdd68a9tbaq",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc0asl03ep7qddwehlhkta",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisc0asl03er7qddj1fzeulr",
"routeId": "cmisc0asj03ei7qdd68a9tbaq",
"moleculeId": "wo8y3xz69kfnhl71jx9oit4e",
"parentId": "cmisc0asl03ep7qddwehlhkta",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140128386A1;1000;1522888\",\"rsmi\":\"Br[CH2:9][c:10]1[c:11]([F:12])[cH:13][cH:14][cH:15][c:16]1[F:17].[NH2:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1[OH:8]>CO.CO.O.[Na+]>[NH2:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1[O:8][CH2:9][c:10]1[c:11]([F:12])[cH:13][cH:14][cH:15][c:16]1[F:17]\"}",
"molecule": {
"id": "wo8y3xz69kfnhl71jx9oit4e",
"inchikey": "LBZQPIOLPBOVRI-UHFFFAOYSA-N",
"smiles": "Nc1ncccc1OCc1c(F)cccc1F"
},
"children": [
{
"id": "cmisc0asl03es7qddjeldao18",
"routeId": "cmisc0asj03ei7qdd68a9tbaq",
"moleculeId": "yc7fc47cjfza7ehxmk83gey4",
"parentId": "cmisc0asl03er7qddj1fzeulr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yc7fc47cjfza7ehxmk83gey4",
"inchikey": "LSXJPJGBWSZHTM-UHFFFAOYSA-N",
"smiles": "Fc1cccc(F)c1CBr"
},
"children": []
},
{
"id": "cmisc0asl03et7qddtht3ed9o",
"routeId": "cmisc0asj03ei7qdd68a9tbaq",
"moleculeId": "md1lvesf4ols5pq11hxoeyh5",
"parentId": "cmisc0asl03er7qddj1fzeulr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "md1lvesf4ols5pq11hxoeyh5",
"inchikey": "BMTSZVZQNMNPCT-UHFFFAOYSA-N",
"smiles": "Nc1ncccc1O"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
]
}
}