Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C)c(Nc2nc3cccc(CBr)c3s2)c(C)c1
InChiKey
PDURYSFELRUNPS-UHFFFAOYSA-N
Route Content Hash
b3bf8368fd2b8c5a7d380135078ebdff7623e930646d91b836ea090a497fe943
Route Signature
4af26b7916db178cb9b369cb9aa9ed622d4d9854ad6c31d41a51c30cffefe52b
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00b002h219dduk749noi",
"signature": "4af26b7916db178cb9b369cb9aa9ed622d4d9854ad6c31d41a51c30cffefe52b",
"contentHash": "b3bf8368fd2b8c5a7d380135078ebdff7623e930646d91b836ea090a497fe943",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d2x01jka8ddocs3vmxg",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00681",
"moleculeId": "cn6mii0f9hfcis00bz4i1do1",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "cn6mii0f9hfcis00bz4i1do1",
"inchikey": "PDURYSFELRUNPS-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(Nc2nc3cccc(CBr)c3s2)c(C)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00b102h319ddqb2vlch6",
"routeId": "cmisc00b002h219dduk749noi",
"moleculeId": "cn6mii0f9hfcis00bz4i1do1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070135452A1;0444;463963\",\"rsmi\":\"BrP(Br)[Br:15].O[CH2:14][c:13]1[c:11]2[c:10]([n:9][c:8]([NH:7][c:6]3[c:4]([CH3:5])[cH:3][c:2]([CH3:1])[cH:21][c:19]3[CH3:20])[s:12]2)[cH:18][cH:17][cH:16]1>ClCCl.c1ccncc1>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[c:6]([NH:7][c:8]2[n:9][c:10]3[c:11]([s:12]2)[c:13]([CH2:14][Br:15])[cH:16][cH:17][cH:18]3)[c:19]([CH3:20])[cH:21]1\"}",
"molecule": {
"id": "cn6mii0f9hfcis00bz4i1do1",
"inchikey": "PDURYSFELRUNPS-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(Nc2nc3cccc(CBr)c3s2)c(C)c1"
},
"children": [
{
"id": "cmisc00b102h419ddj5cmvbxq",
"routeId": "cmisc00b002h219dduk749noi",
"moleculeId": "yp1gsf7hv8ml78bgl0wbgxes",
"parentId": "cmisc00b102h319ddqb2vlch6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yp1gsf7hv8ml78bgl0wbgxes",
"inchikey": "IPNPIHIZVLFAFP-UHFFFAOYSA-N",
"smiles": "BrP(Br)Br"
},
"children": []
},
{
"id": "cmisc00b102h519ddhxuha6su",
"routeId": "cmisc00b002h219dduk749noi",
"moleculeId": "l971l3f0hgnjotvm43o9pkyv",
"parentId": "cmisc00b102h319ddqb2vlch6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070135452A1;0442;463962\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[c:6]([NH:7][C:8]([NH:9][c:10]2[cH:11][c:13]([CH2:14][OH:15])[cH:16][cH:17][cH:18]2)=[S:12])[c:19]([CH3:20])[cH:21]1>BrBr.CC(=O)O>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[c:6]([NH:7][c:8]2[n:9][c:10]3[c:11]([s:12]2)[c:13]([CH2:14][OH:15])[cH:16][cH:17][cH:18]3)[c:19]([CH3:20])[cH:21]1\"}",
"molecule": {
"id": "l971l3f0hgnjotvm43o9pkyv",
"inchikey": "VBESKIAEWORCCZ-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(Nc2nc3cccc(CO)c3s2)c(C)c1"
},
"children": [
{
"id": "cmisc00b102h619ddo8r4qbjn",
"routeId": "cmisc00b002h219dduk749noi",
"moleculeId": "frg7xupjnktauwzeaa411bbo",
"parentId": "cmisc00b102h519ddhxuha6su",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070135452A1;0440;463961\",\"rsmi\":\"CC(C)(C)[Si](C)(C)[O:15][CH2:14][c:13]1[cH:12][c:11]([NH:10][C:8]([NH:7][c:6]2[c:4]([CH3:5])[cH:3][c:2]([CH3:1])[cH:21][c:19]2[CH3:20])=[S:9])[cH:18][cH:17][cH:16]1>CCO.Cl.O>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[c:6]([NH:7][C:8](=[S:9])[NH:10][c:11]2[cH:12][c:13]([CH2:14][OH:15])[cH:16][cH:17][cH:18]2)[c:19]([CH3:20])[cH:21]1\"}",
"molecule": {
"id": "frg7xupjnktauwzeaa411bbo",
"inchikey": "XPMKBGRHYQWRJC-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(NC(=S)Nc2cccc(CO)c2)c(C)c1"
},
"children": [
{
"id": "cmisc00b102h719dddfhktbne",
"routeId": "cmisc00b002h219dduk749noi",
"moleculeId": "tugbwbonrywkq2nl0urqegju",
"parentId": "cmisc00b102h619ddo8r4qbjn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070135452A1;0438;463960\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[c:6]([N:7]=[C:8]=[S:9])[c:26]([CH3:27])[cH:28]1.[NH2:10][c:11]1[cH:12][c:13]([CH2:14][O:15][Si:16]([CH3:17])([CH3:18])[C:19]([CH3:20])([CH3:21])[CH3:22])[cH:23][cH:24][cH:25]1>CO>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[c:6]([NH:7][C:8](=[S:9])[NH:10][c:11]2[cH:12][c:13]([CH2:14][O:15][Si:16]([CH3:17])([CH3:18])[C:19]([CH3:20])([CH3:21])[CH3:22])[cH:23][cH:24][cH:25]2)[c:26]([CH3:27])[cH:28]1\"}",
"molecule": {
"id": "tugbwbonrywkq2nl0urqegju",
"inchikey": "FPTLOVDASJHYRQ-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(NC(=S)Nc2cccc(CO[Si](C)(C)C(C)(C)C)c2)c(C)c1"
},
"children": [
{
"id": "cmisc00b102h819ddpalo089i",
"routeId": "cmisc00b002h219dduk749noi",
"moleculeId": "zx8ue43xvi997046nd6dh4q0",
"parentId": "cmisc00b102h719dddfhktbne",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070135452A1;0436;463959\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH2:9][c:10]1[cH:11][cH:12][cH:13][c:14]([NH2:15])[cH:16]1>CN(C)C=O.O.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][cH:12][cH:13][c:14]([NH2:15])[cH:16]1\"}",
"molecule": {
"id": "zx8ue43xvi997046nd6dh4q0",
"inchikey": "VLODOLKTCMEMIT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1cccc(N)c1"
},
"children": [
{
"id": "cmisc00b202ha19ddw2ovz8u8",
"routeId": "cmisc00b002h219dduk749noi",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisc00b102h819ddpalo089i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisc00b302hb19ddksptc8mc",
"routeId": "cmisc00b002h219dduk749noi",
"moleculeId": "qqd847paiuxkkwc801k4sq6i",
"parentId": "cmisc00b102h819ddpalo089i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qqd847paiuxkkwc801k4sq6i",
"inchikey": "OJZQOQNSUZLSMV-UHFFFAOYSA-N",
"smiles": "Nc1cccc(CO)c1"
},
"children": []
}
]
},
{
"id": "cmisc00b202h919dde5l0dxez",
"routeId": "cmisc00b002h219dduk749noi",
"moleculeId": "sjd1k3av0c1z7q4dwmzrcff3",
"parentId": "cmisc00b102h719dddfhktbne",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sjd1k3av0c1z7q4dwmzrcff3",
"inchikey": "KKYMYPLVBCVDPL-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(N=C=S)c(C)c1"
},
"children": []
}
]
}
]
}
]
}
]
}
}