Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[Si](C)(C)CCOCn1cnc2cc(-c3nc(CS(C)(=O)=O)cc(N4CCOCC4)n3)ccc21
InChiKey
FHINJXDGRBRLDQ-UHFFFAOYSA-N
Route Content Hash
95fe99f473e1eb8db3cd708207f4ce840a81bc4f1573472dba6ac8e7b066fc91
Route Signature
abc6d902c9119cf864403d48882310f236f550a223aef8a93bff2b9f5149e2dc
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwsr00guzfddymso1buk",
"signature": "abc6d902c9119cf864403d48882310f236f550a223aef8a93bff2b9f5149e2dc",
"contentHash": "95fe99f473e1eb8db3cd708207f4ce840a81bc4f1573472dba6ac8e7b066fc91",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc0frl00iibodd9sflr700",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-04499",
"moleculeId": "qicusq0ul2ai9tosw4z6egeo",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "qicusq0ul2ai9tosw4z6egeo",
"inchikey": "FHINJXDGRBRLDQ-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)CCOCn1cnc2cc(-c3nc(CS(C)(=O)=O)cc(N4CCOCC4)n3)ccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwss00gvzfddxdwy19ey",
"routeId": "cmisbzwsr00guzfddymso1buk",
"moleculeId": "qicusq0ul2ai9tosw4z6egeo",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110034454A1;0850;1011420\",\"rsmi\":\"CC1(C)OB([c:16]2[cH:15][cH:14][c:13]3[n:9]([CH2:8][O:7][CH2:6][CH2:5][Si:2]([CH3:1])([CH3:3])[CH3:4])[cH:10][n:11][c:12]3[cH:34]2)OC1(C)C.Cl[c:17]1[n:18][c:19]([N:20]2[CH2:21][CH2:22][O:23][CH2:24][CH2:25]2)[cH:26][c:27]([CH2:28][S:29]([CH3:30])(=[O:31])=[O:32])[n:33]1>CCO.CN(C)C=O.COCCOC.O.O=C(O)O.[Na+].[Na+]>[CH3:1][Si:2]([CH3:3])([CH3:4])[CH2:5][CH2:6][O:7][CH2:8][n:9]1[cH:10][n:11][c:12]2[c:13]1[cH:14][cH:15][c:16](-[c:17]1[n:18][c:19]([N:20]3[CH2:21][CH2:22][O:23][CH2:24][CH2:25]3)[cH:26][c:27]([CH2:28][S:29]([CH3:30])(=[O:31])=[O:32])[n:33]1)[cH:34]2\"}",
"molecule": {
"id": "qicusq0ul2ai9tosw4z6egeo",
"inchikey": "FHINJXDGRBRLDQ-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)CCOCn1cnc2cc(-c3nc(CS(C)(=O)=O)cc(N4CCOCC4)n3)ccc21"
},
"children": [
{
"id": "cmisbzwss00gwzfddslv45ypb",
"routeId": "cmisbzwsr00guzfddymso1buk",
"moleculeId": "f6ym63tw6qi8pnmqymi3wde2",
"parentId": "cmisbzwss00gvzfddxdwy19ey",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110034454A1;0853;1011421\",\"rsmi\":\"Br[c:6]1[cH:7][c:8]2[c:9]([cH:10][cH:11]1)[n:12]([CH2:13][O:14][CH2:15][CH2:16][Si:17]([CH3:18])([CH3:19])[CH3:20])[cH:21][n:22]2.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:24]([CH3:25])([CH3:26])[O:23]2)OC1(C)C>C1COCCO1.Cl[Pd]Cl.[Fe+2]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][c:8]3[c:9]([cH:10][cH:11]2)[n:12]([CH2:13][O:14][CH2:15][CH2:16][Si:17]([CH3:18])([CH3:19])[CH3:20])[cH:21][n:22]3)[O:23][C:24]1([CH3:25])[CH3:26]\"}",
"molecule": {
"id": "f6ym63tw6qi8pnmqymi3wde2",
"inchikey": "KWOYHFAZDBIHTK-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc3c(c2)ncn3COCC[Si](C)(C)C)OC1(C)C"
},
"children": [
{
"id": "cmisbzwss00gyzfddyf8anzoi",
"routeId": "cmisbzwsr00guzfddymso1buk",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisbzwss00gwzfddslv45ypb",
"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": "cmisbzwss00gzzfdd4a8z2wb0",
"routeId": "cmisbzwsr00guzfddymso1buk",
"moleculeId": "sr9hzpi20vef1348oqfazexl",
"parentId": "cmisbzwss00gwzfddslv45ypb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110034454A1;0856;1011422\",\"rsmi\":\"Cl[CH2:8][O:7][CH2:6][CH2:5][Si:2]([CH3:1])([CH3:3])[CH3:4].[n:9]1[cH:10][nH:11][c:12]2[c:13]1[cH:14][cH:15][c:16]([Br:17])[cH:18]2>CN(C)C=O.[HH].[Na+]>[CH3:1][Si:2]([CH3:3])([CH3:4])[CH2:5][CH2:6][O:7][CH2:8][n:9]1[cH:10][n:11][c:12]2[c:13]1[cH:14][cH:15][c:16]([Br:17])[cH:18]2\"}",
"molecule": {
"id": "sr9hzpi20vef1348oqfazexl",
"inchikey": "WDFWDWJBSNASHK-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)CCOCn1cnc2cc(Br)ccc21"
},
"children": [
{
"id": "cmisbzwst00h2zfddk8lgx6qb",
"routeId": "cmisbzwsr00guzfddymso1buk",
"moleculeId": "x5ec4ui0j7d6ia8p4hpdegx3",
"parentId": "cmisbzwss00gzzfdd4a8z2wb0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "x5ec4ui0j7d6ia8p4hpdegx3",
"inchikey": "GEDVWGDBMPJNEV-UHFFFAOYSA-N",
"smiles": "Brc1ccc2nc[nH]c2c1"
},
"children": []
},
{
"id": "cmisbzwst00h3zfddemyhlw9u",
"routeId": "cmisbzwsr00guzfddymso1buk",
"moleculeId": "k2f21ng76sl1n7wgze2cepa2",
"parentId": "cmisbzwss00gzzfdd4a8z2wb0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k2f21ng76sl1n7wgze2cepa2",
"inchikey": "BPXKZEMBEZGUAH-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)CCOCCl"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzwss00gxzfdd1lhwdhyn",
"routeId": "cmisbzwsr00guzfddymso1buk",
"moleculeId": "odj71ypit5rwa9on2kpqlm78",
"parentId": "cmisbzwss00gvzfddxdwy19ey",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110034454A1;0723;1011403\",\"rsmi\":\"Cl[c:11]1[n:10][c:8]([Cl:9])[n:7][c:6]([CH2:5][S:2]([CH3:1])(=[O:3])=[O:4])[cH:18]1.[NH:12]1[CH2:13][CH2:14][O:15][CH2:16][CH2:17]1>CCN(CC)CC.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[CH2:5][c:6]1[n:7][c:8]([Cl:9])[n:10][c:11]([N:12]2[CH2:13][CH2:14][O:15][CH2:16][CH2:17]2)[cH:18]1\"}",
"molecule": {
"id": "odj71ypit5rwa9on2kpqlm78",
"inchikey": "GUACFAIZFHQZLF-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cc1cc(N2CCOCC2)nc(Cl)n1"
},
"children": [
{
"id": "cmisbzwss00h0zfdd5jvq83qd",
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"moleculeId": "np4o8yh4scy7x9gcx1qgjoz6",
"parentId": "cmisbzwss00gxzfdd1lhwdhyn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "np4o8yh4scy7x9gcx1qgjoz6",
"inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N",
"smiles": "C1COCCN1"
},
"children": []
},
{
"id": "cmisbzwst00h1zfddw24za4lr",
"routeId": "cmisbzwsr00guzfddymso1buk",
"moleculeId": "zzbqv1qxnilch9nso362o423",
"parentId": "cmisbzwss00gxzfdd1lhwdhyn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zzbqv1qxnilch9nso362o423",
"inchikey": "XWBKVIYQDHDRBZ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cc1cc(Cl)nc(Cl)n1"
},
"children": []
}
]
}
]
}
}