Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1ccc(Cl)c(-c2ccc3ncccc3n2)c1)c1ccc(N2CCOCS2(=O)=O)cc1Cl
InChiKey
BQGMSQOPRHZXIJ-UHFFFAOYSA-N
Route Content Hash
cb8503823f2064e5d550a5d3a75f957825585393a6d10a79738db44731482190
Route Signature
5e973fd7cb6ce68b56475961693f82d9467e7997bccc19d9a7904e1ec2698697
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07w901c95idd3mdjj7n4",
"signature": "5e973fd7cb6ce68b56475961693f82d9467e7997bccc19d9a7904e1ec2698697",
"contentHash": "cb8503823f2064e5d550a5d3a75f957825585393a6d10a79738db44731482190",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07w901c85iddnm7vdoo9",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-09793",
"moleculeId": "q6weyqcnbi5ibprngfm1alor",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "q6weyqcnbi5ibprngfm1alor",
"inchikey": "BQGMSQOPRHZXIJ-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(Cl)c(-c2ccc3ncccc3n2)c1)c1ccc(N2CCOCS2(=O)=O)cc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07wa01ca5iddrx2f3bpf",
"routeId": "cmisc07w901c95idd3mdjj7n4",
"moleculeId": "q6weyqcnbi5ibprngfm1alor",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150299190A1;0481;1773711\",\"rsmi\":\"O[C:2](=[O:1])[c:21]1[c:22]([Cl:23])[cH:24][c:25]([N:26]2[CH2:27][CH2:28][O:29][CH2:30][S:31]2(=[O:32])=[O:33])[cH:34][cH:35]1.[NH2:3][c:4]1[cH:5][c:6](-[c:7]2[n:8][c:9]3[cH:10][cH:11][cH:12][n:13][c:14]3[cH:15][cH:16]2)[c:17]([Cl:18])[cH:19][cH:20]1>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[O:1]=[C:2]([NH:3][c:4]1[cH:5][c:6](-[c:7]2[n:8][c:9]3[cH:10][cH:11][cH:12][n:13][c:14]3[cH:15][cH:16]2)[c:17]([Cl:18])[cH:19][cH:20]1)[c:21]1[c:22]([Cl:23])[cH:24][c:25]([N:26]2[CH2:27][CH2:28][O:29][CH2:30][S:31]2(=[O:32])=[O:33])[cH:34][cH:35]1\"}",
"molecule": {
"id": "q6weyqcnbi5ibprngfm1alor",
"inchikey": "BQGMSQOPRHZXIJ-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(Cl)c(-c2ccc3ncccc3n2)c1)c1ccc(N2CCOCS2(=O)=O)cc1Cl"
},
"children": [
{
"id": "cmisc07wa01cb5idd7gwqnztd",
"routeId": "cmisc07w901c95idd3mdjj7n4",
"moleculeId": "c9ytvar5gbr6fhudw5qpqjfs",
"parentId": "cmisc07wa01ca5iddrx2f3bpf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150299190A1;0279;1773677\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4](-[c:5]2[n:6][c:7]3[cH:8][cH:9][cH:10][n:11][c:12]3[cH:13][cH:14]2)[c:15]([Cl:16])[cH:17][cH:18]1>CCO.ClCCl.Cl[Sn]Cl.O=C(O)O.[Na+].[Na+].O>[NH2:1][c:2]1[cH:3][c:4](-[c:5]2[n:6][c:7]3[cH:8][cH:9][cH:10][n:11][c:12]3[cH:13][cH:14]2)[c:15]([Cl:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "c9ytvar5gbr6fhudw5qpqjfs",
"inchikey": "XVSYHQINMJQQBL-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Cl)c(-c2ccc3ncccc3n2)c1"
},
"children": [
{
"id": "cmisc07wa01cd5iddlhtd8e1h",
"routeId": "cmisc07w901c95idd3mdjj7n4",
"moleculeId": "dirpi3iftc3mgy6zlqklfq7x",
"parentId": "cmisc07wa01cb5idd7gwqnztd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150299190A1;0275;1773675\",\"rsmi\":\"O=[C:7]([c:6]1[cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:20][cH:19][c:17]1[Cl:18])[CH3:16].O=[CH:15][c:14]1[c:9]([NH2:8])[cH:10][cH:11][cH:12][n:13]1>CCO.[Na+].O>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6](-[c:7]2[n:8][c:9]3[cH:10][cH:11][cH:12][n:13][c:14]3[cH:15][cH:16]2)[c:17]([Cl:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "dirpi3iftc3mgy6zlqklfq7x",
"inchikey": "VDGKCOKXDIZCII-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Cl)c(-c2ccc3ncccc3n2)c1"
},
"children": [
{
"id": "cmisc07wb01cf5iddlv5dqsfb",
"routeId": "cmisc07w901c95idd3mdjj7n4",
"moleculeId": "a2da8g4syqvwmgvn4ynxz7q2",
"parentId": "cmisc07wa01cd5iddlhtd8e1h",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a2da8g4syqvwmgvn4ynxz7q2",
"inchikey": "PNXVQYABDFYOFY-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cc([N+](=O)[O-])ccc1Cl"
},
"children": []
},
{
"id": "cmisc07wb01cg5iddka8t63aq",
"routeId": "cmisc07w901c95idd3mdjj7n4",
"moleculeId": "y7mw9vqpw220qlmtbywnco4a",
"parentId": "cmisc07wa01cd5iddlhtd8e1h",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y7mw9vqpw220qlmtbywnco4a",
"inchikey": "QNJCRBZVUFRESB-UHFFFAOYSA-N",
"smiles": "Nc1cccnc1C=O"
},
"children": []
}
]
}
]
},
{
"id": "cmisc07wa01cc5idd428u07b9",
"routeId": "cmisc07w901c95idd3mdjj7n4",
"moleculeId": "wkg8l4zdsz8hlg1bj8zjizr1",
"parentId": "cmisc07wa01ca5iddrx2f3bpf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150299190A1;0435;1773707\",\"rsmi\":\"CC(C)(C)[O:3][C:2](=[O:1])[c:4]1[c:5]([Cl:6])[cH:7][c:8]([N:9]2[CH2:10][CH2:11][O:12][CH2:13][S:14]2(=[O:15])=[O:16])[cH:17][cH:18]1>ClCCl.O=C(O)C(F)(F)F>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([Cl:6])[cH:7][c:8]([N:9]2[CH2:10][CH2:11][O:12][CH2:13][S:14]2(=[O:15])=[O:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "wkg8l4zdsz8hlg1bj8zjizr1",
"inchikey": "PMDXIKDCTMGDDE-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(N2CCOCS2(=O)=O)cc1Cl"
},
"children": [
{
"id": "cmisc07wa01ce5iddysfq56ud",
"routeId": "cmisc07w901c95idd3mdjj7n4",
"moleculeId": "kut5e6vhyb2yelfancfee137",
"parentId": "cmisc07wa01cc5idd428u07b9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kut5e6vhyb2yelfancfee137",
"inchikey": "KQJPUXJVDYDTMZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)c1ccc(N2CCOCS2(=O)=O)cc1Cl"
},
"children": []
}
]
}
]
}
}