Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCS(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccc(-c4ccccn4)cc23)c1
InChiKey
UYKVRQGEEOOOKW-UHFFFAOYSA-N
Route Content Hash
9d615898964bc48e3fae2d665d0f4f900be16bcf4452e5cb8d0c589712bf2cbf
Route Signature
e766440042ace0f2f72548db0ebc53e0c731b5caca017850ab672e22f6785e3d
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc006i01yl19ddb8rhxgy9",
"signature": "e766440042ace0f2f72548db0ebc53e0c731b5caca017850ab672e22f6785e3d",
"contentHash": "9d615898964bc48e3fae2d665d0f4f900be16bcf4452e5cb8d0c589712bf2cbf",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc006h01yk19dd9jrny4zm",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-04018",
"moleculeId": "j1i1a65yr7eszsjctv2oufoz",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "j1i1a65yr7eszsjctv2oufoz",
"inchikey": "UYKVRQGEEOOOKW-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccc(-c4ccccn4)cc23)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc006i01ym19ddujfdyy2g",
"routeId": "cmisc006i01yl19ddb8rhxgy9",
"moleculeId": "j1i1a65yr7eszsjctv2oufoz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160115134A1;0518;1870163\",\"rsmi\":\"Br[c:10]1[cH:11][n:12]([CH3:13])[c:14](=[O:15])[c:16]2[cH:17][cH:18][c:19](-[c:20]3[n:21][cH:22][cH:23][cH:24][cH:25]3)[cH:26][c:27]12.OB(O)[c:9]1[cH:8][c:7]([NH:6][S:3]([CH2:2][CH3:1])(=[O:4])=[O:5])[cH:30][cH:29][cH:28]1>C1COCCO1.Cl[Pd]Cl.N#N.O=P(O)(O)O.[Fe+2].[K+].[K+].[K+]>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[NH:6][c:7]1[cH:8][c:9](-[c:10]2[cH:11][n:12]([CH3:13])[c:14](=[O:15])[c:16]3[cH:17][cH:18][c:19](-[c:20]4[n:21][cH:22][cH:23][cH:24][cH:25]4)[cH:26][c:27]23)[cH:28][cH:29][cH:30]1\"}",
"molecule": {
"id": "j1i1a65yr7eszsjctv2oufoz",
"inchikey": "UYKVRQGEEOOOKW-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccc(-c4ccccn4)cc23)c1"
},
"children": [
{
"id": "cmisc006i01yn19ddv3hlkt4r",
"routeId": "cmisc006i01yl19ddb8rhxgy9",
"moleculeId": "lhy3aybvobh5j38xzb57o5qu",
"parentId": "cmisc006i01ym19ddujfdyy2g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lhy3aybvobh5j38xzb57o5qu",
"inchikey": "UODGYEZPCAFKEA-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)Nc1cccc(B(O)O)c1"
},
"children": []
},
{
"id": "cmisc006i01yo19ddq5d490hl",
"routeId": "cmisc006i01yl19ddb8rhxgy9",
"moleculeId": "gajpl8b8lwn8xhzj5weuzr08",
"parentId": "cmisc006i01ym19ddujfdyy2g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160115134A1;0516;1870162\",\"rsmi\":\"Br[Br:5].[CH3:1][n:2]1[cH:3][cH:4][c:6]2[cH:7][c:8](-[c:9]3[n:10][cH:11][cH:12][cH:13][cH:14]3)[cH:15][cH:16][c:17]2[c:18]1=[O:19]>CC(=O)O>[CH3:1][n:2]1[cH:3][c:4]([Br:5])[c:6]2[cH:7][c:8](-[c:9]3[n:10][cH:11][cH:12][cH:13][cH:14]3)[cH:15][cH:16][c:17]2[c:18]1=[O:19]\"}",
"molecule": {
"id": "gajpl8b8lwn8xhzj5weuzr08",
"inchikey": "FFNPOHXCTWNPAJ-UHFFFAOYSA-N",
"smiles": "Cn1cc(Br)c2cc(-c3ccccn3)ccc2c1=O"
},
"children": [
{
"id": "cmisc006j01yp19ddksai0llj",
"routeId": "cmisc006i01yl19ddb8rhxgy9",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc006i01yo19ddq5d490hl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisc006j01yq19ddldf9tw1j",
"routeId": "cmisc006i01yl19ddb8rhxgy9",
"moleculeId": "owc148j1t3i2b1omjn3ci38r",
"parentId": "cmisc006i01yo19ddq5d490hl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160115134A1;0514;1870161\",\"rsmi\":\"Br[c:8]1[n:9][cH:10][cH:11][cH:12][cH:13]1.CC1(C)OB([c:7]2[cH:6][c:5]3[cH:4][cH:3][n:2]([CH3:1])[c:17](=[O:18])[c:16]3[cH:15][cH:14]2)OC1(C)C>CS(C)=O.Cl[Pd]Cl.O=C(O)O.[Fe+2].[Na+]>[CH3:1][n:2]1[cH:3][cH:4][c:5]2[cH:6][c:7](-[c:8]3[n:9][cH:10][cH:11][cH:12][cH:13]3)[cH:14][cH:15][c:16]2[c:17]1=[O:18]\"}",
"molecule": {
"id": "owc148j1t3i2b1omjn3ci38r",
"inchikey": "ZJWLINIEQNDOEO-UHFFFAOYSA-N",
"smiles": "Cn1ccc2cc(-c3ccccn3)ccc2c1=O"
},
"children": [
{
"id": "cmisc006j01yr19ddzuo8tyfx",
"routeId": "cmisc006i01yl19ddb8rhxgy9",
"moleculeId": "w5fla2807spo0lnc76ivkx6n",
"parentId": "cmisc006j01yq19ddldf9tw1j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "w5fla2807spo0lnc76ivkx6n",
"inchikey": "IMRWILPUOVGIMU-UHFFFAOYSA-N",
"smiles": "Brc1ccccn1"
},
"children": []
},
{
"id": "cmisc006j01ys19ddcyhgb6ra",
"routeId": "cmisc006i01yl19ddb8rhxgy9",
"moleculeId": "rz6znzbjr42pklfe7g0sjrjr",
"parentId": "cmisc006j01yq19ddldf9tw1j",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160115134A1;0512;1870160\",\"rsmi\":\"Br[c:7]1[cH:6][c:5]2[cH:4][cH:3][n:2]([CH3:1])[c:20](=[O:21])[c:19]2[cH:18][cH:17]1.CC1(C)OB([B:8]2[O:9][C:10]([CH3:11])([CH3:12])[C:13]([CH3:14])([CH3:15])[O:16]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.N#N.[Fe+2].[K+]>[CH3:1][n:2]1[cH:3][cH:4][c:5]2[cH:6][c:7]([B:8]3[O:9][C:10]([CH3:11])([CH3:12])[C:13]([CH3:14])([CH3:15])[O:16]3)[cH:17][cH:18][c:19]2[c:20]1=[O:21]\"}",
"molecule": {
"id": "rz6znzbjr42pklfe7g0sjrjr",
"inchikey": "HEQORDWDHUJCNR-UHFFFAOYSA-N",
"smiles": "Cn1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1=O"
},
"children": [
{
"id": "cmisc006j01yt19dd4624ob50",
"routeId": "cmisc006i01yl19ddb8rhxgy9",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc006j01ys19ddcyhgb6ra",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc006j01yu19dd35guypcr",
"routeId": "cmisc006i01yl19ddb8rhxgy9",
"moleculeId": "osx7tvvtqzzhbc0ui8clzqcc",
"parentId": "cmisc006j01ys19ddcyhgb6ra",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "osx7tvvtqzzhbc0ui8clzqcc",
"inchikey": "XWALISSRSGMCSU-UHFFFAOYSA-N",
"smiles": "Cn1ccc2cc(Br)ccc2c1=O"
},
"children": []
}
]
}
]
}
]
}
]
}
}