Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1nc(-c2ccc(C(F)(F)F)cc2)cc1CCOc1ccc2ccn(CC(=O)O)c2c1
InChiKey
WTKBCGKJPAXWED-UHFFFAOYSA-N
Route Content Hash
c01dba1278ebb6a87636144a318b944d74e92dd81acc5dd1511c08d58af697db
Route Signature
728094929638161313abb73ce255b04e8a83490e37b44250aaae8135fdc45271
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": "cmisc084a026v5idd2mlty1sl",
"signature": "728094929638161313abb73ce255b04e8a83490e37b44250aaae8135fdc45271",
"contentHash": "c01dba1278ebb6a87636144a318b944d74e92dd81acc5dd1511c08d58af697db",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc084a026u5idd7ze8ieys",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00976",
"moleculeId": "nuhzso2h7skzvhefdjqsxdaa",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "nuhzso2h7skzvhefdjqsxdaa",
"inchikey": "WTKBCGKJPAXWED-UHFFFAOYSA-N",
"smiles": "Cn1nc(-c2ccc(C(F)(F)F)cc2)cc1CCOc1ccc2ccn(CC(=O)O)c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc084b026w5iddt8njtw69",
"routeId": "cmisc084a026v5idd2mlty1sl",
"moleculeId": "nuhzso2h7skzvhefdjqsxdaa",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050203160A1;0245;282790\",\"rsmi\":\"CC[O:30][C:28]([CH2:27][n:26]1[cH:25][cH:24][c:23]2[cH:22][cH:21][c:20]([O:19][CH2:18][CH2:17][c:16]3[n:2]([CH3:1])[n:3][c:4](-[c:5]4[cH:6][cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14]4)[cH:15]3)[cH:32][c:31]21)=[O:29]>[Li+].O>[CH3:1][n:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14]2)[cH:15][c:16]1[CH2:17][CH2:18][O:19][c:20]1[cH:21][cH:22][c:23]2[cH:24][cH:25][n:26]([CH2:27][C:28](=[O:29])[OH:30])[c:31]2[cH:32]1\"}",
"molecule": {
"id": "nuhzso2h7skzvhefdjqsxdaa",
"inchikey": "WTKBCGKJPAXWED-UHFFFAOYSA-N",
"smiles": "Cn1nc(-c2ccc(C(F)(F)F)cc2)cc1CCOc1ccc2ccn(CC(=O)O)c2c1"
},
"children": [
{
"id": "cmisc084c026x5idd1ezmfx7l",
"routeId": "cmisc084a026v5idd2mlty1sl",
"moleculeId": "p0kglhvyaj0kv75awg2fd92g",
"parentId": "cmisc084b026w5iddt8njtw69",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050203160A1;0243;282789\",\"rsmi\":\"O[CH2:15][CH2:16][c:17]1[cH:18][c:19](-[c:20]2[cH:21][cH:22][c:23]([C:24]([F:25])([F:26])[F:27])[cH:28][cH:29]2)[n:30][n:31]1[CH3:32].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[cH:8][cH:9][c:10]2[cH:11][cH:12][c:13]([OH:14])[cH:33][c:34]12>CC(C)(C)OC(=O)N=NC(=O)OC(C)(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[cH:8][cH:9][c:10]2[cH:11][cH:12][c:13]([O:14][CH2:15][CH2:16][c:17]3[cH:18][c:19](-[c:20]4[cH:21][cH:22][c:23]([C:24]([F:25])([F:26])[F:27])[cH:28][cH:29]4)[n:30][n:31]3[CH3:32])[cH:33][c:34]12\"}",
"molecule": {
"id": "p0kglhvyaj0kv75awg2fd92g",
"inchikey": "IAGVVUXZQIBWQH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cn1ccc2ccc(OCCc3cc(-c4ccc(C(F)(F)F)cc4)nn3C)cc21"
},
"children": [
{
"id": "cmisc084c026y5iddygn3oe0b",
"routeId": "cmisc084a026v5idd2mlty1sl",
"moleculeId": "qhe8ek5kkhd1rsva0219ndrp",
"parentId": "cmisc084c026x5idd1ezmfx7l",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050203160A1;0179;282758\",\"rsmi\":\"CC(C)(C)[Si](C)(C)[O:14][c:13]1[cH:12][cH:11][c:10]2[cH:9][cH:8][n:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:16]2[cH:15]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.F>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[cH:8][cH:9][c:10]2[cH:11][cH:12][c:13]([OH:14])[cH:15][c:16]12\"}",
"molecule": {
"id": "qhe8ek5kkhd1rsva0219ndrp",
"inchikey": "FKGZONICJNDKNT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cn1ccc2ccc(O)cc21"
},
"children": [
{
"id": "cmisc084c02705iddxld4ug9i",
"routeId": "cmisc084a026v5idd2mlty1sl",
"moleculeId": "y2vihvtu8v6d5afcr7gfmfcm",
"parentId": "cmisc084c026y5iddygn3oe0b",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050203160A1;0177;282757\",\"rsmi\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[nH:7]1[cH:8][cH:9][c:10]2[cH:11][cH:12][c:13]([O:14][Si:15]([CH3:16])([CH3:17])[C:18]([CH3:19])([CH3:20])[CH3:21])[cH:22][c:23]12>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[cH:8][cH:9][c:10]2[cH:11][cH:12][c:13]([O:14][Si:15]([CH3:16])([CH3:17])[C:18]([CH3:19])([CH3:20])[CH3:21])[cH:22][c:23]12\"}",
"molecule": {
"id": "y2vihvtu8v6d5afcr7gfmfcm",
"inchikey": "WQEUQOIMCJCSNS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cn1ccc2ccc(O[Si](C)(C)C(C)(C)C)cc21"
},
"children": [
{
"id": "cmisc084c02725iddgsf0a68l",
"routeId": "cmisc084a026v5idd2mlty1sl",
"moleculeId": "tny5vrua37h6m3zv1wbhm0z7",
"parentId": "cmisc084c02705iddxld4ug9i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tny5vrua37h6m3zv1wbhm0z7",
"inchikey": "DXVRGWFZTYZCFD-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc2cc[nH]c2c1"
},
"children": []
},
{
"id": "cmisc084c02735iddr3uvmu9z",
"routeId": "cmisc084a026v5idd2mlty1sl",
"moleculeId": "dm7clmt4s3j51ahty4s8dwwt",
"parentId": "cmisc084c02705iddxld4ug9i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dm7clmt4s3j51ahty4s8dwwt",
"inchikey": "PQJJJMRNHATNKG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CBr"
},
"children": []
}
]
}
]
},
{
"id": "cmisc084c026z5iddgh8iamky",
"routeId": "cmisc084a026v5idd2mlty1sl",
"moleculeId": "dtk7ukxtepdlfvjqos14ckye",
"parentId": "cmisc084c026x5idd1ezmfx7l",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050203160A1;0241;282788\",\"rsmi\":\"O=[C:18]([CH2:17][c:16]1[n:2]([CH3:1])[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14]2)[cH:15]1)[OH:19]>C1CCOC1>[CH3:1][n:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14]2)[cH:15][c:16]1[CH2:17][CH2:18][OH:19]\"}",
"molecule": {
"id": "dtk7ukxtepdlfvjqos14ckye",
"inchikey": "PEGCPLQYCLHAMC-UHFFFAOYSA-N",
"smiles": "Cn1nc(-c2ccc(C(F)(F)F)cc2)cc1CCO"
},
"children": [
{
"id": "cmisc084c02715idd9f37x1ps",
"routeId": "cmisc084a026v5idd2mlty1sl",
"moleculeId": "tgtgde4hxddvgl0znwv5qirn",
"parentId": "cmisc084c026z5iddgh8iamky",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050203160A1;0239;282787\",\"rsmi\":\"CC[OH:20].N#[C:18][CH2:17][c:16]1[n:2]([CH3:1])[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14]2)[cH:15]1.[OH2:19]>Cl.[Na+].O>[CH3:1][n:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14]2)[cH:15][c:16]1[CH2:17][C:18](=[O:19])[OH:20]\"}",
"molecule": {
"id": "tgtgde4hxddvgl0znwv5qirn",
"inchikey": "HSEXYKDVORPWDF-UHFFFAOYSA-N",
"smiles": "Cn1nc(-c2ccc(C(F)(F)F)cc2)cc1CC(=O)O"
},
"children": [
{
"id": "cmisc084d02745iddq7ho1omo",
"routeId": "cmisc084a026v5idd2mlty1sl",
"moleculeId": "i509yw5f6p415a6f7h630qex",
"parentId": "cmisc084c02715idd9f37x1ps",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i509yw5f6p415a6f7h630qex",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"children": []
},
{
"id": "cmisc084d02755idd8nwhlixd",
"routeId": "cmisc084a026v5idd2mlty1sl",
"moleculeId": "kllwfsviqykbjwihfma3063q",
"parentId": "cmisc084c02715idd9f37x1ps",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kllwfsviqykbjwihfma3063q",
"inchikey": "RJAADRXDMBMHPK-UHFFFAOYSA-N",
"smiles": "Cn1nc(-c2ccc(C(F)(F)F)cc2)cc1CC#N"
},
"children": []
},
{
"id": "cmisc084d02765idd8vlthk7z",
"routeId": "cmisc084a026v5idd2mlty1sl",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisc084c02715idd9f37x1ps",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
}
]
}
]
}
]
}
]
}
}