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 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d6t020va8dd34vwyxgq",
"signature": "0d5d1cb8632d9877c278337ded24197062149e20c204521670201baca5d3829d",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0d6q020sa8ddo18sxhgb",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"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": 4
},
"rootNode": {
"id": "cmisc0d6t020wa8ddl0hn371p",
"routeId": "cmisc0d6t020va8dd34vwyxgq",
"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": "cmisc0d6t020xa8ddpdcncz9h",
"routeId": "cmisc0d6t020va8dd34vwyxgq",
"moleculeId": "d2zxtfhmn2jjpok7qeu2e66c",
"parentId": "cmisc0d6t020wa8ddl0hn371p",
"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": "cmisc0d6t020ya8ddocyugj4r",
"routeId": "cmisc0d6t020va8dd34vwyxgq",
"moleculeId": "lfb7xrwv2tvayyb75bgy20uh",
"parentId": "cmisc0d6t020wa8ddl0hn371p",
"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": "cmisc0d6t020za8ddfjj1zysk",
"routeId": "cmisc0d6t020va8dd34vwyxgq",
"moleculeId": "lwgiwfi6untmy0l4y3enodop",
"parentId": "cmisc0d6t020ya8ddocyugj4r",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lwgiwfi6untmy0l4y3enodop",
"inchikey": "AOTXEIQACILNKS-UHFFFAOYSA-N",
"smiles": "Nc1c[nH]c2ncc(Cl)c(F)c12"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0d6u0210a8ddgc4uai89",
"routeId": "cmisc0d6t020va8dd34vwyxgq",
"moleculeId": "livhdjgkleze1loclpe0esa5",
"parentId": "cmisc0d6t020ya8ddocyugj4r",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "livhdjgkleze1loclpe0esa5",
"inchikey": "WEPUZBYKXNKSDH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C1CCCC1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}