Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(Br)c(CC(=O)N(C)C)c1
InChiKey
XVSLQGWBQZJQCV-UHFFFAOYSA-N
Route Content Hash
2303a3c436aaf25a01983ac34c8f75648ba560498c6ceb69bc802a52d308eba6
Route Signature
f7673274143deb6c7422af6f2353e17763d59d08b307254ea7015b2027066b1e
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": "cmisc0aqx037r7qddr19vawm1",
"signature": "f7673274143deb6c7422af6f2353e17763d59d08b307254ea7015b2027066b1e",
"contentHash": "2303a3c436aaf25a01983ac34c8f75648ba560498c6ceb69bc802a52d308eba6",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0aqw037q7qdd0kd3h6j4",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00081",
"moleculeId": "oonuha5vhzmwoepflkk77gx8",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "oonuha5vhzmwoepflkk77gx8",
"inchikey": "XVSLQGWBQZJQCV-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)c(CC(=O)N(C)C)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aqx037s7qddwvef8v8l",
"routeId": "cmisc0aqx037r7qddr19vawm1",
"moleculeId": "oonuha5vhzmwoepflkk77gx8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040132769A1;0356;170157\",\"rsmi\":\"Cl[C:7]([CH2:6][c:5]1[cH:4][c:3]([O:2][CH3:1])[cH:15][cH:14][c:12]1[Br:13])=[O:8].[NH:9]([CH3:10])[CH3:11]>CCOCC>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][C:7](=[O:8])[N:9]([CH3:10])[CH3:11])[c:12]([Br:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "oonuha5vhzmwoepflkk77gx8",
"inchikey": "XVSLQGWBQZJQCV-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)c(CC(=O)N(C)C)c1"
},
"children": [
{
"id": "cmisc0aqx037t7qddptb0wrzd",
"routeId": "cmisc0aqx037r7qddr19vawm1",
"moleculeId": "ac0rh1ixvg9pvhnkqh15ypzp",
"parentId": "cmisc0aqx037s7qddwvef8v8l",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ac0rh1ixvg9pvhnkqh15ypzp",
"inchikey": "ROSDSFDQCJNGOL-UHFFFAOYSA-N",
"smiles": "CNC"
},
"children": []
},
{
"id": "cmisc0aqx037u7qdd143hogrw",
"routeId": "cmisc0aqx037r7qddr19vawm1",
"moleculeId": "n119r75hkwy1ba358pdsvfap",
"parentId": "cmisc0aqx037s7qddwvef8v8l",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040132769A1;0355;170156\",\"rsmi\":\"O=S(Cl)[Cl:9].O[C:7]([CH2:6][c:5]1[cH:4][c:3]([O:2][CH3:1])[cH:13][cH:12][c:10]1[Br:11])=[O:8]>CN(C)C=O.ClCCl>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][C:7](=[O:8])[Cl:9])[c:10]([Br:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "n119r75hkwy1ba358pdsvfap",
"inchikey": "XPIYQESTZPNBFC-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)c(CC(=O)Cl)c1"
},
"children": [
{
"id": "cmisc0aqx037v7qdd1qd6ti3p",
"routeId": "cmisc0aqx037r7qddr19vawm1",
"moleculeId": "jb5zt0vgfl0cznjsczu3z66k",
"parentId": "cmisc0aqx037u7qdd143hogrw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040132769A1;0354;170155\",\"rsmi\":\"CC[OH:9].N#[C:7][CH2:6][c:5]1[cH:4][c:3]([O:2][CH3:1])[cH:13][cH:12][c:10]1[Br:11].[OH2:8]>[Na+].O>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][C:7](=[O:8])[OH:9])[c:10]([Br:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "jb5zt0vgfl0cznjsczu3z66k",
"inchikey": "XEXHAKGPISSIIX-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)c(CC(=O)O)c1"
},
"children": [
{
"id": "cmisc0aqy037x7qdd7kw3vlyp",
"routeId": "cmisc0aqx037r7qddr19vawm1",
"moleculeId": "i509yw5f6p415a6f7h630qex",
"parentId": "cmisc0aqx037v7qdd1qd6ti3p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i509yw5f6p415a6f7h630qex",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"children": []
},
{
"id": "cmisc0aqy037y7qddddeh2c0c",
"routeId": "cmisc0aqx037r7qddr19vawm1",
"moleculeId": "hw9wuop9phmkn5cudim2hms9",
"parentId": "cmisc0aqx037v7qdd1qd6ti3p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040132769A1;0353;170154\",\"rsmi\":\"Br[CH2:6][c:5]1[cH:4][c:3]([O:2][CH3:1])[cH:12][cH:11][c:9]1[Br:10].[CH:7]#[N:8]>CCO.O.Br.[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][C:7]#[N:8])[c:9]([Br:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "hw9wuop9phmkn5cudim2hms9",
"inchikey": "VSSZEBGUCILFSV-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)c(CC#N)c1"
},
"children": [
{
"id": "cmisc0aqy03807qdd452y6uoe",
"routeId": "cmisc0aqx037r7qddr19vawm1",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc0aqy037y7qddddeh2c0c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisc0aqy03817qddnzrqa73u",
"routeId": "cmisc0aqx037r7qddr19vawm1",
"moleculeId": "l5a67suj0hi023ypu15qip79",
"parentId": "cmisc0aqy037y7qddddeh2c0c",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040132769A1;0352;170153\",\"rsmi\":\"O[CH2:6][c:5]1[cH:4][c:3]([O:2][CH3:1])[cH:11][cH:10][c:8]1[Br:9].[BrH:7]>O>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][Br:7])[c:8]([Br:9])[cH:10][cH:11]1\"}",
"molecule": {
"id": "l5a67suj0hi023ypu15qip79",
"inchikey": "MURVUTUZSUEIGI-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)c(CBr)c1"
},
"children": [
{
"id": "cmisc0aqy03827qddnlz30jsd",
"routeId": "cmisc0aqx037r7qddr19vawm1",
"moleculeId": "drktij7mo22reftheexe6y48",
"parentId": "cmisc0aqy03817qddnzrqa73u",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "drktij7mo22reftheexe6y48",
"inchikey": "CPELXLSAUQHCOX-UHFFFAOYSA-N",
"smiles": "Br"
},
"children": []
},
{
"id": "cmisc0aqy03837qddvqy9pkm7",
"routeId": "cmisc0aqx037r7qddr19vawm1",
"moleculeId": "fmskg4tug76q212ggmb34f90",
"parentId": "cmisc0aqy03817qddnzrqa73u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040132769A1;0351;170152\",\"rsmi\":\"O=[C:6]([c:5]1[cH:4][c:3]([O:2][CH3:1])[cH:11][cH:10][c:8]1[Br:9])[OH:7]>C1CCOC1.O>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][OH:7])[c:8]([Br:9])[cH:10][cH:11]1\"}",
"molecule": {
"id": "fmskg4tug76q212ggmb34f90",
"inchikey": "NRDAKNCVXNJCGB-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)c(CO)c1"
},
"children": [
{
"id": "cmisc0aqy03847qddnolqz4ew",
"routeId": "cmisc0aqx037r7qddr19vawm1",
"moleculeId": "rmvbkubbk5k01v6ycjylmxk8",
"parentId": "cmisc0aqy03837qddvqy9pkm7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rmvbkubbk5k01v6ycjylmxk8",
"inchikey": "ODHJOROUCITYNF-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)c(C(=O)O)c1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0aqy037z7qddfu2q09fl",
"routeId": "cmisc0aqx037r7qddr19vawm1",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisc0aqx037v7qdd1qd6ti3p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
}
]
},
{
"id": "cmisc0aqx037w7qddgf0xv2ve",
"routeId": "cmisc0aqx037r7qddr19vawm1",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc0aqx037u7qdd143hogrw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
}
]
}
}