Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(Cl)cnc3[nH]cc(NC(=O)C4CCCC4)c23)C1
InChiKey
QWRVPGVALBPCEA-OAHLLOKOSA-N
Route Signature
62d15a7f102743ca1c9cb823f417313aea5acaf88e34d06a194eac5ba5be8e92
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00gv034e19ddg1ojto10",
"signature": "62d15a7f102743ca1c9cb823f417313aea5acaf88e34d06a194eac5ba5be8e92",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00gv034d19ddvcvcepx8",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-03463",
"moleculeId": "o3dxgt0d5c0vjxvsppe4m1zk",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "o3dxgt0d5c0vjxvsppe4m1zk",
"inchikey": "QWRVPGVALBPCEA-OAHLLOKOSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(Cl)cnc3[nH]cc(NC(=O)C4CCCC4)c23)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00gw034f19ddrepuzyjf",
"routeId": "cmisc00gv034e19ddg1ojto10",
"moleculeId": "o3dxgt0d5c0vjxvsppe4m1zk",
"parentId": null,
"reactionStepId": "dcr74d8xqbiypc1dmog9177g",
"isLeaf": false,
"molecule": {
"id": "o3dxgt0d5c0vjxvsppe4m1zk",
"inchikey": "QWRVPGVALBPCEA-OAHLLOKOSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(Cl)cnc3[nH]cc(NC(=O)C4CCCC4)c23)C1"
},
"reactionStep": {
"id": "dcr74d8xqbiypc1dmog9177g",
"reactionHash": "f53e7d047d916833e851cd8666ccbfd1f2c3e68a191e388410b63c52dbc3e230",
"template": null,
"metadata": "{\"ID\":\"US08758830B2;1023;1472140\",\"rsmi\":\"F[c:14]1[c:15]2[c:16]([NH:17][C:18](=[O:19])[CH:20]3[CH2:21][CH2:22][CH2:23][CH2:24]3)[cH:25][nH:26][c:27]2[n:28][cH:29][c:30]1[Cl:31].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]1[CH2:10][CH2:11][CH2:12][NH:13][CH2:32]1>CCC(C)O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]1[CH2:10][CH2:11][CH2:12][N:13]([c:14]2[c:15]3[c:16]([NH:17][C:18](=[O:19])[CH:20]4[CH2:21][CH2:22][CH2:23][CH2:24]4)[cH:25][nH:26][c:27]3[n:28][cH:29][c:30]2[Cl:31])[CH2:32]1\"}"
},
"children": [
{
"id": "cmisc00gw034g19ddvhxp3dg1",
"routeId": "cmisc00gv034e19ddg1ojto10",
"moleculeId": "d2zxtfhmn2jjpok7qeu2e66c",
"parentId": "cmisc00gw034f19ddrepuzyjf",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "d2zxtfhmn2jjpok7qeu2e66c",
"inchikey": "WUOQXNWMYLFAHT-MRVPVSSYSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H]1CCCNC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00gw034h19ddxqkm3lfw",
"routeId": "cmisc00gv034e19ddg1ojto10",
"moleculeId": "lfb7xrwv2tvayyb75bgy20uh",
"parentId": "cmisc00gw034f19ddrepuzyjf",
"reactionStepId": "o6gn69og3bpjxkovzq32ods4",
"isLeaf": false,
"molecule": {
"id": "lfb7xrwv2tvayyb75bgy20uh",
"inchikey": "VUYPKPPPFXLPNP-UHFFFAOYSA-N",
"smiles": "O=C(Nc1c[nH]c2ncc(Cl)c(F)c12)C1CCCC1"
},
"reactionStep": {
"id": "o6gn69og3bpjxkovzq32ods4",
"reactionHash": "722c80b459794d070598c4218dd55554502980d3aa597e1485d3cef0392e4436",
"template": null,
"metadata": "{\"ID\":\"US08758830B2;1022;1472139\",\"rsmi\":\"Cl[C:2](=[O:1])[CH:15]1[CH2:16][CH2:17][CH2:18][CH2:19]1.[NH2:3][c:4]1[cH:5][nH:6][c:7]2[n:8][cH:9][c:10]([Cl:11])[c:12]([F:13])[c:14]12>C1CCOC1.CCN(C(C)C)C(C)C>[O:1]=[C:2]([NH:3][c:4]1[cH:5][nH:6][c:7]2[n:8][cH:9][c:10]([Cl:11])[c:12]([F:13])[c:14]12)[CH:15]1[CH2:16][CH2:17][CH2:18][CH2:19]1\"}"
},
"children": [
{
"id": "cmisc00gw034i19ddwlgpbgql",
"routeId": "cmisc00gv034e19ddg1ojto10",
"moleculeId": "lwgiwfi6untmy0l4y3enodop",
"parentId": "cmisc00gw034h19ddxqkm3lfw",
"reactionStepId": "fc7m42mqy5s4aixoln3o0hs4",
"isLeaf": false,
"molecule": {
"id": "lwgiwfi6untmy0l4y3enodop",
"inchikey": "AOTXEIQACILNKS-UHFFFAOYSA-N",
"smiles": "Nc1c[nH]c2ncc(Cl)c(F)c12"
},
"reactionStep": {
"id": "fc7m42mqy5s4aixoln3o0hs4",
"reactionHash": "95cc3f05a7166ee1b280e9705fb4a13ad37d4e793e12fed77d7d8d9e9f0513b6",
"template": null,
"metadata": "{\"ID\":\"US08758830B2;0532;1471865\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][nH:4][c:5]2[n:6][cH:7][c:8]([Cl:9])[c:10]([F:11])[c:12]12>Cl.ClCCl.Cl[Sn]Cl.[Na+].O>[NH2:1][c:2]1[cH:3][nH:4][c:5]2[n:6][cH:7][c:8]([Cl:9])[c:10]([F:11])[c:12]12\"}"
},
"children": [
{
"id": "cmisc00gw034k19dd1zxqu93j",
"routeId": "cmisc00gv034e19ddg1ojto10",
"moleculeId": "rf8myhph3j7hh0u351ggy67l",
"parentId": "cmisc00gw034i19ddwlgpbgql",
"reactionStepId": "q4g7hgcz4965er3k6w5mvamw",
"isLeaf": false,
"molecule": {
"id": "rf8myhph3j7hh0u351ggy67l",
"inchikey": "YPMLOIUVRSZLKG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1c[nH]c2ncc(Cl)c(F)c12"
},
"reactionStep": {
"id": "q4g7hgcz4965er3k6w5mvamw",
"reactionHash": "6e3d2457e8342102386d6b9608754cd31ffb32dbfe262c30e0ce047209d0c32d",
"template": null,
"metadata": "{\"ID\":\"US08758830B2;0531;1471864\",\"rsmi\":\"O[N+:2](=[O:1])[O-:3].[cH:4]1[cH:5][nH:6][c:7]2[n:8][cH:9][c:10]([Cl:11])[c:12]([F:13])[c:14]12>>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][nH:6][c:7]2[n:8][cH:9][c:10]([Cl:11])[c:12]([F:13])[c:14]12\"}"
},
"children": [
{
"id": "cmisc00gx034l19dd6apa2z5y",
"routeId": "cmisc00gv034e19ddg1ojto10",
"moleculeId": "qdegpgnco2qsyzln0fkonjyv",
"parentId": "cmisc00gw034k19dd1zxqu93j",
"reactionStepId": "xzak1ykz338sa669mrhazb7p",
"isLeaf": false,
"molecule": {
"id": "qdegpgnco2qsyzln0fkonjyv",
"inchikey": "NXFUJGIWFYKQGK-UHFFFAOYSA-N",
"smiles": "Fc1c(Cl)cnc2[nH]ccc12"
},
"reactionStep": {
"id": "xzak1ykz338sa669mrhazb7p",
"reactionHash": "d2f62307be1c2d00b1902ca5e0123aa47d25d2bb5b69aec1f663672e12258959",
"template": null,
"metadata": "{\"ID\":\"US08758830B2;0530;1471863\",\"rsmi\":\"CC(C)[Si](C(C)C)(C(C)C)[n:6]1[cH:5][cH:4][c:3]2[c:2]([F:1])[c:10]([Cl:11])[cH:9][n:8][c:7]21>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.F>[F:1][c:2]1[c:3]2[cH:4][cH:5][nH:6][c:7]2[n:8][cH:9][c:10]1[Cl:11]\"}"
},
"children": [
{
"id": "cmisc00gx034n19ddudzeufcb",
"routeId": "cmisc00gv034e19ddg1ojto10",
"moleculeId": "vdqvk5yz3ldfdwejza50pb8g",
"parentId": "cmisc00gx034l19dd6apa2z5y",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "vdqvk5yz3ldfdwejza50pb8g",
"inchikey": "PRIGTJISWGKBPL-UHFFFAOYSA-N",
"smiles": "CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(F)c(Cl)cnc21"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc00gx034m19ddswv7w6wd",
"routeId": "cmisc00gv034e19ddg1ojto10",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc00gw034k19dd1zxqu93j",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc00gw034j19ddczw6gfbv",
"routeId": "cmisc00gv034e19ddg1ojto10",
"moleculeId": "livhdjgkleze1loclpe0esa5",
"parentId": "cmisc00gw034h19ddxqkm3lfw",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "livhdjgkleze1loclpe0esa5",
"inchikey": "WEPUZBYKXNKSDH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C1CCCC1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}