Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)C(=O)NCc1ccc(Cl)c(-n2nc(-c3ccc(C#CC(C)(C)C)c(F)c3)[nH]c2=O)c1
InChiKey
NQEQEGJGTIMTFM-UHFFFAOYSA-N
Route Content Hash
96feae3e154f8300dcee9bd27416564e5020defbf8baaf395a68161a91ce46a7
Route Signature
e5e425a3b0ce6781e3123b27c70fec0fd31db71f128205a1b0bb4a38bace8d22
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc084r02815iddeimeu1ej",
"signature": "e5e425a3b0ce6781e3123b27c70fec0fd31db71f128205a1b0bb4a38bace8d22",
"contentHash": "96feae3e154f8300dcee9bd27416564e5020defbf8baaf395a68161a91ce46a7",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc084r02805iddqf7mb370",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01049",
"moleculeId": "y7e4nxp652buxy6h2fvtj6vp",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "y7e4nxp652buxy6h2fvtj6vp",
"inchikey": "NQEQEGJGTIMTFM-UHFFFAOYSA-N",
"smiles": "CC(C)C(=O)NCc1ccc(Cl)c(-n2nc(-c3ccc(C#CC(C)(C)C)c(F)c3)[nH]c2=O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc084s02825idd29xngsdh",
"routeId": "cmisc084r02815iddeimeu1ej",
"moleculeId": "y7e4nxp652buxy6h2fvtj6vp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09439890B2;1132;1803861\",\"rsmi\":\"I[c:18]1[c:16]([F:17])[cH:15][c:14](-[c:13]2[n:12][n:11](-[c:10]3[cH:9][c:8]([CH2:7][NH:6][C:4]([CH:2]([CH3:1])[CH3:3])=[O:5])[cH:33][cH:32][c:30]3[Cl:31])[c:28](=[O:29])[nH:27]2)[cH:26][cH:25]1.[CH:19]#[C:20][C:21]([CH3:22])([CH3:23])[CH3:24]>CCCC[N+](CCCC)(CCCC)CCCC.CS(C)=O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.F>[CH3:1][CH:2]([CH3:3])[C:4](=[O:5])[NH:6][CH2:7][c:8]1[cH:9][c:10](-[n:11]2[n:12][c:13](-[c:14]3[cH:15][c:16]([F:17])[c:18]([C:19]#[C:20][C:21]([CH3:22])([CH3:23])[CH3:24])[cH:25][cH:26]3)[nH:27][c:28]2=[O:29])[c:30]([Cl:31])[cH:32][cH:33]1\"}",
"molecule": {
"id": "y7e4nxp652buxy6h2fvtj6vp",
"inchikey": "NQEQEGJGTIMTFM-UHFFFAOYSA-N",
"smiles": "CC(C)C(=O)NCc1ccc(Cl)c(-n2nc(-c3ccc(C#CC(C)(C)C)c(F)c3)[nH]c2=O)c1"
},
"children": [
{
"id": "cmisc084s02835iddicg4d18j",
"routeId": "cmisc084r02815iddeimeu1ej",
"moleculeId": "ymy6l498z48oadrgb4ozknus",
"parentId": "cmisc084s02825idd29xngsdh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ymy6l498z48oadrgb4ozknus",
"inchikey": "PPWNCLVNXGCGAF-UHFFFAOYSA-N",
"smiles": "C#CC(C)(C)C"
},
"children": []
},
{
"id": "cmisc084s02845iddy3kp9oj5",
"routeId": "cmisc084r02815iddeimeu1ej",
"moleculeId": "clx83hvva375nx4571ex0yh4",
"parentId": "cmisc084s02825idd29xngsdh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09439890B2;1131;1803860\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:12][NH:11][c:10]1[cH:9][c:8]([CH2:7][NH:6][C:4]([CH:2]([CH3:1])[CH3:3])=[O:5])[cH:28][cH:27][c:25]1[Cl:26].O=[C:13]([c:14]1[cH:15][c:16]([F:17])[c:18]([I:19])[cH:20][cH:21]1)[N:22]=[C:23]=[O:24]>ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH:2]([CH3:3])[C:4](=[O:5])[NH:6][CH2:7][c:8]1[cH:9][c:10](-[n:11]2[n:12][c:13](-[c:14]3[cH:15][c:16]([F:17])[c:18]([I:19])[cH:20][cH:21]3)[nH:22][c:23]2=[O:24])[c:25]([Cl:26])[cH:27][cH:28]1\"}",
"molecule": {
"id": "clx83hvva375nx4571ex0yh4",
"inchikey": "ABWDDRPCFJQDQR-UHFFFAOYSA-N",
"smiles": "CC(C)C(=O)NCc1ccc(Cl)c(-n2nc(-c3ccc(I)c(F)c3)[nH]c2=O)c1"
},
"children": [
{
"id": "cmisc084s02855iddx09kbtc2",
"routeId": "cmisc084r02815iddeimeu1ej",
"moleculeId": "sfehs1ifoyfwxu6igvafg8kq",
"parentId": "cmisc084s02845iddy3kp9oj5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09439890B2;0769;1803706\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19].[CH3:1][CH:2]([CH3:3])[C:4](=[O:5])[NH:6][CH2:7][c:8]1[cH:9][c:10]([NH:11][NH2:12])[c:20]([Cl:21])[cH:22][cH:23]1>CC#N.O.O=C(O)O.[Na+].[Na+]>[CH3:1][CH:2]([CH3:3])[C:4](=[O:5])[NH:6][CH2:7][c:8]1[cH:9][c:10]([NH:11][NH:12][C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[c:20]([Cl:21])[cH:22][cH:23]1\"}",
"molecule": {
"id": "sfehs1ifoyfwxu6igvafg8kq",
"inchikey": "DRURXXDJDCJTEK-UHFFFAOYSA-N",
"smiles": "CC(C)C(=O)NCc1ccc(Cl)c(NNC(=O)OC(C)(C)C)c1"
},
"children": [
{
"id": "cmisc084t02875iddid46n5oe",
"routeId": "cmisc084r02815iddeimeu1ej",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisc084s02855iddx09kbtc2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc084t02885idd0qsn7loz",
"routeId": "cmisc084r02815iddeimeu1ej",
"moleculeId": "tqmtdufxm4hvio9skbdk249p",
"parentId": "cmisc084s02855iddx09kbtc2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tqmtdufxm4hvio9skbdk249p",
"inchikey": "AVFCDDBPCILHDF-UHFFFAOYSA-N",
"smiles": "CC(C)C(=O)NCc1ccc(Cl)c(NN)c1"
},
"children": []
}
]
},
{
"id": "cmisc084t02865iddk46q8a3i",
"routeId": "cmisc084r02815iddeimeu1ej",
"moleculeId": "erhdkp9dfbt827bqowwkwkst",
"parentId": "cmisc084s02845iddy3kp9oj5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09439890B2;0781;1803712\",\"rsmi\":\"O=C(Cl)[C:2](Cl)=[O:1].[NH2:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([F:9])[c:10]([I:11])[cH:12][cH:13]1>ClCCCl>[O:1]=[C:2]=[N:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([F:9])[c:10]([I:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "erhdkp9dfbt827bqowwkwkst",
"inchikey": "WRKQVXWQQJQIER-UHFFFAOYSA-N",
"smiles": "O=C=NC(=O)c1ccc(I)c(F)c1"
},
"children": [
{
"id": "cmisc084t02895idd54mqmb4y",
"routeId": "cmisc084r02815iddeimeu1ej",
"moleculeId": "xkbyg7lutkw748cgsaszczqk",
"parentId": "cmisc084t02865iddk46q8a3i",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09439890B2;0780;1803711\",\"rsmi\":\"O[OH:3].[N:1]#[C:2][c:4]1[cH:5][c:6]([F:7])[c:8]([I:9])[cH:10][cH:11]1>CS(C)=O.O=C(O)O.[K+].[K+]>[NH2:1][C:2](=[O:3])[c:4]1[cH:5][c:6]([F:7])[c:8]([I:9])[cH:10][cH:11]1\"}",
"molecule": {
"id": "xkbyg7lutkw748cgsaszczqk",
"inchikey": "OSZKPQBHGLYYIZ-UHFFFAOYSA-N",
"smiles": "NC(=O)c1ccc(I)c(F)c1"
},
"children": [
{
"id": "cmisc084t028b5iddvz73wsxh",
"routeId": "cmisc084r02815iddeimeu1ej",
"moleculeId": "yub3ks27o7q9lyav442f6v5f",
"parentId": "cmisc084t02895idd54mqmb4y",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yub3ks27o7q9lyav442f6v5f",
"inchikey": "NPKQMCCUPXZXFI-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(I)c(F)c1"
},
"children": []
},
{
"id": "cmisc084t028c5iddsvx0z1gg",
"routeId": "cmisc084r02815iddeimeu1ej",
"moleculeId": "egrkkqcilpqq2c2pmm1aqlx7",
"parentId": "cmisc084t02895idd54mqmb4y",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "egrkkqcilpqq2c2pmm1aqlx7",
"inchikey": "MHAJPDPJQMAIIY-UHFFFAOYSA-N",
"smiles": "OO"
},
"children": []
}
]
},
{
"id": "cmisc084t028a5idd7s7qm0nj",
"routeId": "cmisc084r02815iddeimeu1ej",
"moleculeId": "fw0t29y7yy7syjrkr0i131fb",
"parentId": "cmisc084t02865iddk46q8a3i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fw0t29y7yy7syjrkr0i131fb",
"inchikey": "CTSLXHKWHWQRSH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(=O)Cl"
},
"children": []
}
]
}
]
}
]
}
}