Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)Cc1cc(Cl)cc(OC(F)(F)F)c1
InChiKey
YAPDGUSHRVTEOA-UHFFFAOYSA-N
Route Content Hash
68838df0de1579d3caef52fcf27b36b82280ace296d9a671d08b5417247c2526
Route Signature
f0327c530c1ad6994c0769cb063bd0df59676a021a81d9b417fb802ebf17ed38
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": "cmisc00e102sy19dd2bgj9icq",
"signature": "f0327c530c1ad6994c0769cb063bd0df59676a021a81d9b417fb802ebf17ed38",
"contentHash": "68838df0de1579d3caef52fcf27b36b82280ace296d9a671d08b5417247c2526",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d5101ssa8ddcohbx772",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01608",
"moleculeId": "cmccx527majy2ofeivgd7jnm",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "cmccx527majy2ofeivgd7jnm",
"inchikey": "YAPDGUSHRVTEOA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1cc(Cl)cc(OC(F)(F)F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc00e202sz19ddbdpb39nc",
"routeId": "cmisc00e102sy19dd2bgj9icq",
"moleculeId": "cmccx527majy2ofeivgd7jnm",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100087651A1;0300;860368\",\"rsmi\":\"O[C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Cl:10])[cH:11][c:12]([O:13][C:14]([F:15])([F:16])[F:17])[cH:18]1.[CH3:1][CH2:2][OH:3]>O=C(O)O.O=S(=O)(O)O.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Cl:10])[cH:11][c:12]([O:13][C:14]([F:15])([F:16])[F:17])[cH:18]1\"}",
"molecule": {
"id": "cmccx527majy2ofeivgd7jnm",
"inchikey": "YAPDGUSHRVTEOA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1cc(Cl)cc(OC(F)(F)F)c1"
},
"children": [
{
"id": "cmisc00e202t019ddwe6lsm8z",
"routeId": "cmisc00e102sy19dd2bgj9icq",
"moleculeId": "i509yw5f6p415a6f7h630qex",
"parentId": "cmisc00e202sz19ddbdpb39nc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i509yw5f6p415a6f7h630qex",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"children": []
},
{
"id": "cmisc00e202t119dddfkfr236",
"routeId": "cmisc00e102sy19dd2bgj9icq",
"moleculeId": "xh6uk7z56nx7cvy1zkovkvbl",
"parentId": "cmisc00e202sz19ddbdpb39nc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100087651A1;0298;860367\",\"rsmi\":\"CC(C)[OH:3].N#[C:2][CH2:4][c:5]1[cH:6][c:7]([Cl:8])[cH:9][c:10]([O:11][C:12]([F:13])([F:14])[F:15])[cH:16]1.[OH2:1]>[K+].O>[O:1]=[C:2]([OH:3])[CH2:4][c:5]1[cH:6][c:7]([Cl:8])[cH:9][c:10]([O:11][C:12]([F:13])([F:14])[F:15])[cH:16]1\"}",
"molecule": {
"id": "xh6uk7z56nx7cvy1zkovkvbl",
"inchikey": "IZAMKCJWACMTBJ-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1cc(Cl)cc(OC(F)(F)F)c1"
},
"children": [
{
"id": "cmisc00e202t219ddyulx0exn",
"routeId": "cmisc00e102sy19dd2bgj9icq",
"moleculeId": "guiq4uormtv4ipif7d8q3r7y",
"parentId": "cmisc00e202t119dddfkfr236",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "guiq4uormtv4ipif7d8q3r7y",
"inchikey": "KFZMGEQAYNKOFK-UHFFFAOYSA-N",
"smiles": "CC(C)O"
},
"children": []
},
{
"id": "cmisc00e202t319ddz65d3222",
"routeId": "cmisc00e102sy19dd2bgj9icq",
"moleculeId": "yd7632jfcgw2swib0s4f5y37",
"parentId": "cmisc00e202t119dddfkfr236",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100087651A1;0296;860366\",\"rsmi\":\"CS(=O)(=O)O[CH2:3][c:4]1[cH:5][c:6]([Cl:7])[cH:8][c:9]([O:10][C:11]([F:12])([F:13])[F:14])[cH:15]1.[N:1]#[CH:2]>CS(C)=O.[Na+]>[N:1]#[C:2][CH2:3][c:4]1[cH:5][c:6]([Cl:7])[cH:8][c:9]([O:10][C:11]([F:12])([F:13])[F:14])[cH:15]1\"}",
"molecule": {
"id": "yd7632jfcgw2swib0s4f5y37",
"inchikey": "FAROZMXSBSQHOR-UHFFFAOYSA-N",
"smiles": "N#CCc1cc(Cl)cc(OC(F)(F)F)c1"
},
"children": [
{
"id": "cmisc00e202t519ddlxtomipr",
"routeId": "cmisc00e102sy19dd2bgj9icq",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc00e202t319ddz65d3222",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisc00e302t619ddnlfiowmh",
"routeId": "cmisc00e102sy19dd2bgj9icq",
"moleculeId": "z42ppjvejws1zdj3v8hdm864",
"parentId": "cmisc00e202t319ddz65d3222",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100087651A1;0294;860365\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][c:7]1[cH:8][c:9]([Cl:10])[cH:11][c:12]([O:13][C:14]([F:15])([F:16])[F:17])[cH:18]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][c:7]1[cH:8][c:9]([Cl:10])[cH:11][c:12]([O:13][C:14]([F:15])([F:16])[F:17])[cH:18]1\"}",
"molecule": {
"id": "z42ppjvejws1zdj3v8hdm864",
"inchikey": "RUNWXHMYPQXDDQ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCc1cc(Cl)cc(OC(F)(F)F)c1"
},
"children": [
{
"id": "cmisc00e302t719dd5xstmvsg",
"routeId": "cmisc00e102sy19dd2bgj9icq",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc00e302t619ddnlfiowmh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc00e302t819ddhhmr2jub",
"routeId": "cmisc00e102sy19dd2bgj9icq",
"moleculeId": "kpvttutcr7dan4bxe3mrbq2n",
"parentId": "cmisc00e302t619ddnlfiowmh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100087651A1;0249;860358\",\"rsmi\":\"O[C:2](=[O:1])[c:3]1[cH:4][c:5]([Cl:6])[cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14]1>B.C1CCOC1.C1CCOC1>[OH:1][CH2:2][c:3]1[cH:4][c:5]([Cl:6])[cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14]1\"}",
"molecule": {
"id": "kpvttutcr7dan4bxe3mrbq2n",
"inchikey": "PZHLQGDDGUWVKH-UHFFFAOYSA-N",
"smiles": "OCc1cc(Cl)cc(OC(F)(F)F)c1"
},
"children": [
{
"id": "cmisc00e302t919ddrd1ksfes",
"routeId": "cmisc00e102sy19dd2bgj9icq",
"moleculeId": "pa83u1x008298u3vl5c9yrf3",
"parentId": "cmisc00e302t819ddhhmr2jub",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pa83u1x008298u3vl5c9yrf3",
"inchikey": "KVXQRRFQLRUCKN-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(Cl)cc(OC(F)(F)F)c1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc00e202t419ddm230ptrl",
"routeId": "cmisc00e102sy19dd2bgj9icq",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisc00e202t119dddfkfr236",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
}
]
}
]
}
}