Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(c1ccc(Cl)nn1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChiKey
JRTWWAQVDSZFCX-UHFFFAOYSA-N
Route Content Hash
6a4fad36f25f2156e5fd323da02ce6136ba146921e6a83cd8e90e15d52ed2e43
Route Signature
3d301d4753787a915588e5e7fb4a811b4b9bd2cf5c8e5bd982b44f59d82b6af2
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": "cmisc000u01dk19dd85kvfjhe",
"signature": "3d301d4753787a915588e5e7fb4a811b4b9bd2cf5c8e5bd982b44f59d82b6af2",
"contentHash": "6a4fad36f25f2156e5fd323da02ce6136ba146921e6a83cd8e90e15d52ed2e43",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc000u01dj19ddsz0mcyvz",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-06848",
"moleculeId": "shyqcat50ehahq4rewiivwup",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "shyqcat50ehahq4rewiivwup",
"inchikey": "JRTWWAQVDSZFCX-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(Cl)nn1)N1CCC(c2ccccc2C(F)(F)F)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc000v01dl19ddri6n9oqi",
"routeId": "cmisc000u01dk19dd85kvfjhe",
"moleculeId": "shyqcat50ehahq4rewiivwup",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160046648A1;0693;1840513\",\"rsmi\":\"O[C:2](=[O:1])[c:3]1[cH:4][cH:5][c:6]([Cl:7])[n:8][n:9]1.[NH:10]1[CH2:11][CH2:12][CH:13]([c:14]2[c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21][cH:22][cH:23]2)[CH2:24][CH2:25]1>Cl>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([Cl:7])[n:8][n:9]1)[N:10]1[CH2:11][CH2:12][CH:13]([c:14]2[c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21][cH:22][cH:23]2)[CH2:24][CH2:25]1\"}",
"molecule": {
"id": "shyqcat50ehahq4rewiivwup",
"inchikey": "JRTWWAQVDSZFCX-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(Cl)nn1)N1CCC(c2ccccc2C(F)(F)F)CC1"
},
"children": [
{
"id": "cmisc000v01dm19ddhctw545u",
"routeId": "cmisc000u01dk19dd85kvfjhe",
"moleculeId": "dmmlp1khpvoqpx11nujvbeuv",
"parentId": "cmisc000v01dl19ddri6n9oqi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160046648A1;0490;1840457\",\"rsmi\":\"c1ccc(C[N:10]2[CH2:9][CH:8]=[C:7]([c:6]3[c:5]([C:2]([F:1])([F:3])[F:4])[cH:16][cH:15][cH:14][cH:13]3)[CH2:12][CH2:11]2)cc1>CO.O=CO.N.[Pd]>[F:1][C:2]([F:3])([F:4])[c:5]1[c:6]([CH:7]2[CH2:8][CH2:9][NH:10][CH2:11][CH2:12]2)[cH:13][cH:14][cH:15][cH:16]1\"}",
"molecule": {
"id": "dmmlp1khpvoqpx11nujvbeuv",
"inchikey": "KFWQOXAWVPAOKE-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccccc1C1CCNCC1"
},
"children": [
{
"id": "cmisc000v01do19ddkkp7wxjt",
"routeId": "cmisc000u01dk19dd85kvfjhe",
"moleculeId": "xwk6ypwl2kwbju7mnpj9a8lk",
"parentId": "cmisc000v01dm19ddhctw545u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160046648A1;0489;1840456\",\"rsmi\":\"O[C:7]1([c:6]2[c:5]([C:2]([F:1])([F:3])[F:4])[cH:23][cH:22][cH:21][cH:20]2)[CH2:8][CH2:9][N:10]([CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[CH2:18][CH2:19]1>ClCCl.O=C(O)O.O=S(Cl)Cl.[Na+]>[F:1][C:2]([F:3])([F:4])[c:5]1[c:6]([C:7]2=[CH:8][CH2:9][N:10]([CH2:11][c:12]3[cH:13][cH:14][cH:15][cH:16][cH:17]3)[CH2:18][CH2:19]2)[cH:20][cH:21][cH:22][cH:23]1\"}",
"molecule": {
"id": "xwk6ypwl2kwbju7mnpj9a8lk",
"inchikey": "VYMPDZPBMSMVPJ-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccccc1C1=CCN(Cc2ccccc2)CC1"
},
"children": [
{
"id": "cmisc000w01dp19ddtse4dd9h",
"routeId": "cmisc000u01dk19dd85kvfjhe",
"moleculeId": "v7kln6inr2zgkrzdq88qyqof",
"parentId": "cmisc000v01do19ddkkp7wxjt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160046648A1;0488;1840455\",\"rsmi\":\"Br[c:3]1[c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][cH:10][cH:11][cH:12]1.[O:1]=[C:2]1[CH2:13][CH2:14][N:15]([CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[CH2:23][CH2:24]1>C1CCOC1.[Li]CCCC>[OH:1][C:2]1([c:3]2[c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][cH:10][cH:11][cH:12]2)[CH2:13][CH2:14][N:15]([CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[CH2:23][CH2:24]1\"}",
"molecule": {
"id": "v7kln6inr2zgkrzdq88qyqof",
"inchikey": "YFVBEBRJPYXQLL-UHFFFAOYSA-N",
"smiles": "OC1(c2ccccc2C(F)(F)F)CCN(Cc2ccccc2)CC1"
},
"children": [
{
"id": "cmisc000w01dq19ddwy0as4l2",
"routeId": "cmisc000u01dk19dd85kvfjhe",
"moleculeId": "yp0tljjbdg9pq1ih33k2hhdp",
"parentId": "cmisc000w01dp19ddtse4dd9h",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yp0tljjbdg9pq1ih33k2hhdp",
"inchikey": "RWXUNIMBRXGNEP-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccccc1Br"
},
"children": []
},
{
"id": "cmisc000w01dr19dd31ibg6fo",
"routeId": "cmisc000u01dk19dd85kvfjhe",
"moleculeId": "ranyn7tx89o3rdxmlbznwii3",
"parentId": "cmisc000w01dp19ddtse4dd9h",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ranyn7tx89o3rdxmlbznwii3",
"inchikey": "SJZKULRDWHPHGG-UHFFFAOYSA-N",
"smiles": "O=C1CCN(Cc2ccccc2)CC1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc000v01dn19ddr6ul4xed",
"routeId": "cmisc000u01dk19dd85kvfjhe",
"moleculeId": "r3uomekngf12ibl9k0ik8l5n",
"parentId": "cmisc000v01dl19ddri6n9oqi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "r3uomekngf12ibl9k0ik8l5n",
"inchikey": "HHGZQZULOHYEOH-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(Cl)nn1"
},
"children": []
}
]
}
}