Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Clc1ccnc2[nH]c(C3CCC3)cc12
InChiKey
NVHGHSUZYMAOKW-UHFFFAOYSA-N
Route Signature
9f9ee43714bc04f0fc896bc8711c21863e9493510927b8f8d11b13cec2af3054
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a3900re7qdde5j5zzgy",
"signature": "9f9ee43714bc04f0fc896bc8711c21863e9493510927b8f8d11b13cec2af3054",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a3900rd7qdd16xef9k5",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08083",
"moleculeId": "avq2jg7fg6fc9evhb835qla1",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "avq2jg7fg6fc9evhb835qla1",
"inchikey": "NVHGHSUZYMAOKW-UHFFFAOYSA-N",
"smiles": "Clc1ccnc2[nH]c(C3CCC3)cc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a3a00rf7qddni1xhpw6",
"routeId": "cmisc0a3900re7qdde5j5zzgy",
"moleculeId": "avq2jg7fg6fc9evhb835qla1",
"parentId": null,
"reactionStepId": "izap7wopc8b5eg1uhd8vaxaf",
"isLeaf": false,
"molecule": {
"id": "avq2jg7fg6fc9evhb835qla1",
"inchikey": "NVHGHSUZYMAOKW-UHFFFAOYSA-N",
"smiles": "Clc1ccnc2[nH]c(C3CCC3)cc12"
},
"reactionStep": {
"id": "izap7wopc8b5eg1uhd8vaxaf",
"reactionHash": "d34cef058f66fd0d016e901957bd5f5d2f4939ef31ff65be421def0be3fd2448",
"template": null,
"metadata": "{\"ID\":\"US20080146606A1;0808;584210\",\"rsmi\":\"CS(=O)(=O)[Cl:1].[O-][n+:12]1[c:11]2[c:3]([cH:2][cH:14][cH:13]1)[cH:4][c:5]([CH:6]1[CH2:7][CH2:8][CH2:9]1)[nH:10]2>CN(C)C=O.[Na+].O>[Cl:1][c:2]1[c:3]2[cH:4][c:5]([CH:6]3[CH2:7][CH2:8][CH2:9]3)[nH:10][c:11]2[n:12][cH:13][cH:14]1\"}"
},
"children": [
{
"id": "cmisc0a3a00rg7qddi3egsocu",
"routeId": "cmisc0a3900re7qdde5j5zzgy",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc0a3a00rf7qddni1xhpw6",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a3a00rh7qddqsdvxxz5",
"routeId": "cmisc0a3900re7qdde5j5zzgy",
"moleculeId": "o9m4rz8klgh6vsd04umq3iiy",
"parentId": "cmisc0a3a00rf7qddni1xhpw6",
"reactionStepId": "fht6hdlv4b3qggcsuhs77j7v",
"isLeaf": false,
"molecule": {
"id": "o9m4rz8klgh6vsd04umq3iiy",
"inchikey": "ILFICZIPHYIPEO-UHFFFAOYSA-N",
"smiles": "[O-][n+]1cccc2cc(C3CCC3)[nH]c21"
},
"reactionStep": {
"id": "fht6hdlv4b3qggcsuhs77j7v",
"reactionHash": "cf9b1cd92160f694f1bb5eb44fcc298b6544e2280be327e58d6fb68acd6b30d2",
"template": null,
"metadata": "{\"ID\":\"US20080146606A1;0805;584209\",\"rsmi\":\"O=C(O[OH:1])c1cccc(Cl)c1.[n:2]1[c:3]2[nH:4][c:5]([CH:6]3[CH2:7][CH2:8][CH2:9]3)[cH:10][c:11]2[cH:12][cH:13][cH:14]1>ClCCl>[O-:1][n+:2]1[c:3]2[nH:4][c:5]([CH:6]3[CH2:7][CH2:8][CH2:9]3)[cH:10][c:11]2[cH:12][cH:13][cH:14]1\"}"
},
"children": [
{
"id": "cmisc0a3a00ri7qddabnp7bol",
"routeId": "cmisc0a3900re7qdde5j5zzgy",
"moleculeId": "zjl0gr3hld2oe06tv2vsuso6",
"parentId": "cmisc0a3a00rh7qddqsdvxxz5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zjl0gr3hld2oe06tv2vsuso6",
"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a3b00rj7qdd686i1b1q",
"routeId": "cmisc0a3900re7qdde5j5zzgy",
"moleculeId": "f6wbb27yhn9pe21i57dl2y5n",
"parentId": "cmisc0a3a00rh7qddqsdvxxz5",
"reactionStepId": "twsn79l74rkqhg29oxmu0ge2",
"isLeaf": false,
"molecule": {
"id": "f6wbb27yhn9pe21i57dl2y5n",
"inchikey": "ZYIUZWKLXOVOQL-UHFFFAOYSA-N",
"smiles": "c1cnc2[nH]c(C3CCC3)cc2c1"
},
"reactionStep": {
"id": "twsn79l74rkqhg29oxmu0ge2",
"reactionHash": "66d5c15e4a1438d48db15ce8e8495d716331e037b82d1d3f312ecd5ff27587ed",
"template": null,
"metadata": "{\"ID\":\"US20080146606A1;0802;584208\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:5][c:4]1[n:3][cH:2][cH:1][cH:13][c:12]1[CH3:11].CON(C)[C:6](=O)[CH:7]1[CH2:8][CH2:9][CH2:10]1>C1CCOC1.Cl.[Li]CCCC>[cH:1]1[cH:2][n:3][c:4]2[nH:5][c:6]([CH:7]3[CH2:8][CH2:9][CH2:10]3)[cH:11][c:12]2[cH:13]1\"}"
},
"children": [
{
"id": "cmisc0a3b00rk7qdd6kmbnwxs",
"routeId": "cmisc0a3900re7qdde5j5zzgy",
"moleculeId": "xatry3qioxn5wnivbp5ul9jw",
"parentId": "cmisc0a3b00rj7qdd686i1b1q",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "xatry3qioxn5wnivbp5ul9jw",
"inchikey": "HKNFUJIVKFTWJB-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)C1CCC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a3b00rl7qdd97m6b90a",
"routeId": "cmisc0a3900re7qdde5j5zzgy",
"moleculeId": "xsb9yljdzigulrb45g2os699",
"parentId": "cmisc0a3b00rj7qdd686i1b1q",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "xsb9yljdzigulrb45g2os699",
"inchikey": "MJPLUXLNYQHWIU-UHFFFAOYSA-N",
"smiles": "Cc1cccnc1NC(=O)OC(C)(C)C"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}