Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1c[nH]c(-c2cc(Oc3cc(C(=O)Nc4cc(C)ccc4F)ccc3F)ccn2)c1
InChiKey
DYSHSHRKLARKDP-UHFFFAOYSA-N
Route Content Hash
e40dfeeb26539c40bb0a0f5552df675403ea5c4002347d5205b956b5399f625d
Route Signature
e97988e5a1ab5dbd9e65487ac8fddac5aa85d40fc694ba4222a3ea1438f40e3d
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": "cmisc07t401065iddu711qrdj",
"signature": "e97988e5a1ab5dbd9e65487ac8fddac5aa85d40fc694ba4222a3ea1438f40e3d",
"contentHash": "e40dfeeb26539c40bb0a0f5552df675403ea5c4002347d5205b956b5399f625d",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07t401055idd4fi8ew43",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-08885",
"moleculeId": "xmtjgeknf8e0srb0bx19k6pa",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "xmtjgeknf8e0srb0bx19k6pa",
"inchikey": "DYSHSHRKLARKDP-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c[nH]c(-c2cc(Oc3cc(C(=O)Nc4cc(C)ccc4F)ccc3F)ccn2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07t501075idd3wceih1e",
"routeId": "cmisc07t401065iddu711qrdj",
"moleculeId": "xmtjgeknf8e0srb0bx19k6pa",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140100212A1;0337;1511416\",\"rsmi\":\"CC1(C)OB([c:8]2[nH:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:34]2)OC1(C)C.Cl[c:9]1[n:10][cH:11][cH:12][c:13]([O:14][c:15]2[c:16]([F:17])[cH:18][cH:19][c:20]([C:21](=[O:22])[NH:23][c:24]3[c:25]([F:26])[cH:27][cH:28][c:29]([CH3:30])[cH:31]3)[cH:32]2)[cH:33]1>C1COCCO1.ClCCl.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][nH:7][c:8](-[c:9]2[n:10][cH:11][cH:12][c:13]([O:14][c:15]3[c:16]([F:17])[cH:18][cH:19][c:20]([C:21](=[O:22])[NH:23][c:24]4[c:25]([F:26])[cH:27][cH:28][c:29]([CH3:30])[cH:31]4)[cH:32]3)[cH:33]2)[cH:34]1\"}",
"molecule": {
"id": "xmtjgeknf8e0srb0bx19k6pa",
"inchikey": "DYSHSHRKLARKDP-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c[nH]c(-c2cc(Oc3cc(C(=O)Nc4cc(C)ccc4F)ccc3F)ccn2)c1"
},
"children": [
{
"id": "cmisc07t501085iddzdjnhs3i",
"routeId": "cmisc07t401065iddu711qrdj",
"moleculeId": "tv3cjk84mj0pnzow3gnxfbnm",
"parentId": "cmisc07t501075idd3wceih1e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140100212A1;0253;1511399\",\"rsmi\":\"CC1(C)OB([B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)OC1(C)C.[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][nH:7][cH:8][cH:18]1>C1CCCCC1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][nH:7][c:8]([B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[cH:18]1\"}",
"molecule": {
"id": "tv3cjk84mj0pnzow3gnxfbnm",
"inchikey": "BSVMPMYZRFLSEK-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c[nH]c(B2OC(C)(C)C(C)(C)O2)c1"
},
"children": [
{
"id": "cmisc07t5010a5idd4g25m6tm",
"routeId": "cmisc07t401065iddu711qrdj",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc07t501085iddzdjnhs3i",
"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": "cmisc07t5010b5iddb3a239h6",
"routeId": "cmisc07t401065iddu711qrdj",
"moleculeId": "vuhu4lowj9h6buy34zllf4y5",
"parentId": "cmisc07t501085iddzdjnhs3i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vuhu4lowj9h6buy34zllf4y5",
"inchikey": "WLBNVSIQCFHAQB-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc[nH]c1"
},
"children": []
}
]
},
{
"id": "cmisc07t501095iddt5sb6ib1",
"routeId": "cmisc07t401065iddu711qrdj",
"moleculeId": "k2bkyq5jqsic1ukominwgzxu",
"parentId": "cmisc07t501075idd3wceih1e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140100212A1;0334;1511415\",\"rsmi\":\"O=[C:6]([OH:7])[c:8]1[cH:9][c:10]([O:11][c:12]2[cH:13][c:14]([Cl:15])[n:16][cH:17][cH:18]2)[c:19]([F:20])[cH:21][cH:22]1.[CH3:1][c:2]1[cH:3][c:4]([NH2:5])[c:23]([F:24])[cH:25][cH:26]1>CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.CN1CCOCC1.F[PH](F)(F)(F)(F)F>[CH3:1][c:2]1[cH:3][c:4]([NH:5][C:6](=[O:7])[c:8]2[cH:9][c:10]([O:11][c:12]3[cH:13][c:14]([Cl:15])[n:16][cH:17][cH:18]3)[c:19]([F:20])[cH:21][cH:22]2)[c:23]([F:24])[cH:25][cH:26]1\"}",
"molecule": {
"id": "k2bkyq5jqsic1ukominwgzxu",
"inchikey": "XTEYIACHBSBCMJ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(F)c(NC(=O)c2ccc(F)c(Oc3ccnc(Cl)c3)c2)c1"
},
"children": [
{
"id": "cmisc07t6010c5idd2jyj7lk2",
"routeId": "cmisc07t401065iddu711qrdj",
"moleculeId": "gy51m2yj1cfsrbo0mtmadk2w",
"parentId": "cmisc07t501095iddt5sb6ib1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gy51m2yj1cfsrbo0mtmadk2w",
"inchikey": "QZUXMXZNVAJNSE-UHFFFAOYSA-N",
"smiles": "Cc1ccc(F)c(N)c1"
},
"children": []
},
{
"id": "cmisc07t6010d5iddvwqou909",
"routeId": "cmisc07t401065iddu711qrdj",
"moleculeId": "kc0c41fp2peyzpkwq3ozv7u3",
"parentId": "cmisc07t501095iddt5sb6ib1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140100212A1;0332;1511414\",\"rsmi\":\"C[O:3][C:2](=[O:1])[c:4]1[cH:5][c:6]([O:7][c:8]2[cH:9][c:10]([Cl:11])[n:12][cH:13][cH:14]2)[c:15]([F:16])[cH:17][cH:18]1>C1CCOC1.Cl.O.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6]([O:7][c:8]2[cH:9][c:10]([Cl:11])[n:12][cH:13][cH:14]2)[c:15]([F:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "kc0c41fp2peyzpkwq3ozv7u3",
"inchikey": "UTFGEGWNXLUHJK-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(F)c(Oc2ccnc(Cl)c2)c1"
},
"children": [
{
"id": "cmisc07t6010e5idd3nut4712",
"routeId": "cmisc07t401065iddu711qrdj",
"moleculeId": "h3j584ejl2mwz403acaa44o2",
"parentId": "cmisc07t6010d5iddvwqou909",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h3j584ejl2mwz403acaa44o2",
"inchikey": "XOGSUIDNRWBVEA-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(F)c(Oc2ccnc(Cl)c2)c1"
},
"children": []
}
]
}
]
}
]
}
}