Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C
InChiKey
MKNNDKWVVPFOTK-UHFFFAOYSA-N
Route Content Hash
c8df4ce7368a73e514653275b9619e84bef469f3c21ae787764fee900d4917e1
Route Signature
a509e683dcf7be55f1e375df7b80f4829b25e8905789dd4d781a0cd884fa6a23
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzuu00r819ddb6f2tex9",
"signature": "a509e683dcf7be55f1e375df7b80f4829b25e8905789dd4d781a0cd884fa6a23",
"contentHash": "c8df4ce7368a73e514653275b9619e84bef469f3c21ae787764fee900d4917e1",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0ctm00hna8ddwzdspxwn",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05765",
"moleculeId": "yoc6vtj3e5i3be9jjinl1aiw",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "yoc6vtj3e5i3be9jjinl1aiw",
"inchikey": "MKNNDKWVVPFOTK-UHFFFAOYSA-N",
"smiles": "CCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzuu00r919ddou7gez7q",
"routeId": "cmisbzzuu00r819ddb6f2tex9",
"moleculeId": "yoc6vtj3e5i3be9jjinl1aiw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100173944A1;0141;910640\",\"rsmi\":\"CC(=O)O[CH2:10][c:9]1[c:7]([CH3:8])[c:6]([O:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:23][cH:22][n:21]1.[SH:11][c:12]1[n:13][c:14]2[c:15]([cH:16][cH:17][cH:18][cH:19]2)[nH:20]1>CO.CO.ClC(Cl)Cl.O=S(Cl)Cl.[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([CH3:8])[c:9]([CH2:10][S:11][c:12]2[n:13][c:14]3[c:15]([cH:16][cH:17][cH:18][cH:19]3)[nH:20]2)[n:21][cH:22][cH:23]1\"}",
"molecule": {
"id": "yoc6vtj3e5i3be9jjinl1aiw",
"inchikey": "MKNNDKWVVPFOTK-UHFFFAOYSA-N",
"smiles": "CCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C"
},
"children": [
{
"id": "cmisbzzuv00ra19ddoawcuxul",
"routeId": "cmisbzzuu00r819ddb6f2tex9",
"moleculeId": "sipe2tuifgkqhefc4w76596z",
"parentId": "cmisbzzuu00r919ddou7gez7q",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100173944A1;0108;910615\",\"rsmi\":\"CC(=O)[O:11][C:12]([CH3:13])=[O:14].[O-][n+:15]1[c:9]([CH3:10])[c:7]([CH3:8])[c:6]([O:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:17][cH:16]1>>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([CH3:8])[c:9]([CH2:10][O:11][C:12]([CH3:13])=[O:14])[n:15][cH:16][cH:17]1\"}",
"molecule": {
"id": "sipe2tuifgkqhefc4w76596z",
"inchikey": "SOXJHWNDCCZTMO-UHFFFAOYSA-N",
"smiles": "CCCCOc1ccnc(COC(C)=O)c1C"
},
"children": [
{
"id": "cmisbzzuv00rc19ddrn8bud44",
"routeId": "cmisbzzuu00r819ddb6f2tex9",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisbzzuv00ra19ddoawcuxul",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"children": []
},
{
"id": "cmisbzzuv00rd19ddpo4r8pxg",
"routeId": "cmisbzzuu00r819ddb6f2tex9",
"moleculeId": "xz38hvh7tcc07f5lljekgtmn",
"parentId": "cmisbzzuv00ra19ddoawcuxul",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100173944A1;0107;910614\",\"rsmi\":\"Cl[c:6]1[c:7]([CH3:8])[c:9]([CH3:10])[n+:11]([O-:12])[cH:13][cH:14]1.[CH3:1][CH2:2][CH2:3][CH2:4][OH:5]>CS(C)=O.O.[HH].[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([CH3:8])[c:9]([CH3:10])[n+:11]([O-:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "xz38hvh7tcc07f5lljekgtmn",
"inchikey": "PSKLYOBGCSOOEW-UHFFFAOYSA-N",
"smiles": "CCCCOc1cc[n+]([O-])c(C)c1C"
},
"children": [
{
"id": "cmisbzzuv00re19ddkw4kpq50",
"routeId": "cmisbzzuu00r819ddb6f2tex9",
"moleculeId": "cgu5fzfe9iz6tw2abca2nnfu",
"parentId": "cmisbzzuv00rd19ddpo4r8pxg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cgu5fzfe9iz6tw2abca2nnfu",
"inchikey": "LRHPLDYGYMQRHN-UHFFFAOYSA-N",
"smiles": "CCCCO"
},
"children": []
},
{
"id": "cmisbzzuv00rf19dd7jzpwl2g",
"routeId": "cmisbzzuu00r819ddb6f2tex9",
"moleculeId": "gwa6dd6usaxy4ntdoon3cglo",
"parentId": "cmisbzzuv00rd19ddpo4r8pxg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gwa6dd6usaxy4ntdoon3cglo",
"inchikey": "MCUYHRNUDDANSO-UHFFFAOYSA-N",
"smiles": "Cc1c(Cl)cc[n+]([O-])c1C"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzzuv00rb19ddcer7ext9",
"routeId": "cmisbzzuu00r819ddb6f2tex9",
"moleculeId": "nr2wj0op2jqftsfe9bebkmrn",
"parentId": "cmisbzzuu00r919ddou7gez7q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nr2wj0op2jqftsfe9bebkmrn",
"inchikey": "YHMYGUUIMTVXNW-UHFFFAOYSA-N",
"smiles": "Sc1nc2ccccc2[nH]1"
},
"children": []
}
]
}
}