Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ccccc1-c1nc(-c2ccccc2)cs1
InChiKey
PYGAMZBHQDEFJR-UHFFFAOYSA-N
Route Signature
6bf1ff31a7a56253ff855cd84ad865c770dd01d5c53cd9dfa807771bba09b306
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a4z00xj7qddalbppq3l",
"signature": "6bf1ff31a7a56253ff855cd84ad865c770dd01d5c53cd9dfa807771bba09b306",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a4z00xi7qddjp43i5i7",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08643",
"moleculeId": "yuns92ottz32jp722eia282p",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "yuns92ottz32jp722eia282p",
"inchikey": "PYGAMZBHQDEFJR-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1-c1nc(-c2ccccc2)cs1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a4z00xk7qddfud5hb82",
"routeId": "cmisc0a4z00xj7qddalbppq3l",
"moleculeId": "yuns92ottz32jp722eia282p",
"parentId": null,
"reactionStepId": "yad2jx4qsygt7hscyi58waym",
"isLeaf": false,
"molecule": {
"id": "yuns92ottz32jp722eia282p",
"inchikey": "PYGAMZBHQDEFJR-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1-c1nc(-c2ccccc2)cs1"
},
"reactionStep": {
"id": "yad2jx4qsygt7hscyi58waym",
"reactionHash": "cf1e1426967be5e9c38a49f0fe5b6c1dcd0ee2e426d362a044830d73a2c1b3fd",
"template": null,
"metadata": "{\"ID\":\"US20110039847A1;0301;1014935\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[c:3](-[c:4]2[n:5][c:6](-[c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[cH:13][s:14]2)[cH:15][cH:16][cH:17][cH:18]1>CO.[Ni]>[NH2:1][c:2]1[c:3](-[c:4]2[n:5][c:6](-[c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[cH:13][s:14]2)[cH:15][cH:16][cH:17][cH:18]1\"}"
},
"children": [
{
"id": "cmisc0a5000xl7qdd87e4os1d",
"routeId": "cmisc0a4z00xj7qddalbppq3l",
"moleculeId": "fqx7it3slqvo676ipo5nq5kg",
"parentId": "cmisc0a4z00xk7qddfud5hb82",
"reactionStepId": "pkg2xj6qpttw170fbmaf6sqr",
"isLeaf": false,
"molecule": {
"id": "fqx7it3slqvo676ipo5nq5kg",
"inchikey": "NTRMFTZCCMQXAV-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccccc1-c1nc(-c2ccccc2)cs1"
},
"reactionStep": {
"id": "pkg2xj6qpttw170fbmaf6sqr",
"reactionHash": "66923b7f70a8fccc412a9da7caf57c06c1d68c1cbf9addea7b65b3663d3ffbe5",
"template": null,
"metadata": "{\"ID\":\"US20110039847A1;0300;1014934\",\"rsmi\":\"O=[C:8]([c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1)[CH2:15]Br.[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([C:6]([NH2:7])=[S:16])[cH:17][cH:18][cH:19][cH:20]1>CCO.CCOC(C)=O>[O:1]=[N+:2]([O-:3])[c:4]1[c:5](-[c:6]2[n:7][c:8](-[c:9]3[cH:10][cH:11][cH:12][cH:13][cH:14]3)[cH:15][s:16]2)[cH:17][cH:18][cH:19][cH:20]1\"}"
},
"children": [
{
"id": "cmisc0a5000xm7qdd4vnidryz",
"routeId": "cmisc0a4z00xj7qddalbppq3l",
"moleculeId": "dgkvwxnbqrgd8s5un6nhtee9",
"parentId": "cmisc0a5000xl7qdd87e4os1d",
"reactionStepId": "v3tcutzr5w9yij31g6fc16k1",
"isLeaf": false,
"molecule": {
"id": "dgkvwxnbqrgd8s5un6nhtee9",
"inchikey": "YERIUXACOMCCJG-UHFFFAOYSA-N",
"smiles": "NC(=S)c1ccccc1[N+](=O)[O-]"
},
"reactionStep": {
"id": "v3tcutzr5w9yij31g6fc16k1",
"reactionHash": "9b73c9c0b36e8bee10c21086ddc3d44bacb42177b288861092dedca897d83ac1",
"template": null,
"metadata": "{\"ID\":\"US20110039847A1;0299;1014933\",\"rsmi\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:3])S2)cc1.O=[C:2]([NH2:1])[c:4]1[c:5]([N+:6](=[O:7])[O-:8])[cH:9][cH:10][cH:11][cH:12]1>C1CCOC1>[NH2:1][C:2](=[S:3])[c:4]1[c:5]([N+:6](=[O:7])[O-:8])[cH:9][cH:10][cH:11][cH:12]1\"}"
},
"children": [
{
"id": "cmisc0a5000xo7qddsnngt11g",
"routeId": "cmisc0a4z00xj7qddalbppq3l",
"moleculeId": "zjekodfsed5v9biubn64b6dh",
"parentId": "cmisc0a5000xm7qdd4vnidryz",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zjekodfsed5v9biubn64b6dh",
"inchikey": "CFHGBZLNZZVTAY-UHFFFAOYSA-N",
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a5000xp7qddx0fp8rn7",
"routeId": "cmisc0a4z00xj7qddalbppq3l",
"moleculeId": "ly9mxcgrx7xwr6mxsstjxlnb",
"parentId": "cmisc0a5000xm7qdd4vnidryz",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ly9mxcgrx7xwr6mxsstjxlnb",
"inchikey": "KLGQWSOYKYFBTR-UHFFFAOYSA-N",
"smiles": "N=C(O)c1ccccc1[N+](=O)[O-]"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0a5000xn7qddc29cn3v2",
"routeId": "cmisc0a4z00xj7qddalbppq3l",
"moleculeId": "tkfga6keh1fleq5q8cqc1gkd",
"parentId": "cmisc0a5000xl7qdd87e4os1d",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "tkfga6keh1fleq5q8cqc1gkd",
"inchikey": "LIGACIXOYTUXAW-UHFFFAOYSA-N",
"smiles": "O=C(CBr)c1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}