Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C/C=C/c1c(N)nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)OC
InChiKey
IGRCMXOIFRZXHX-SNAWJCMRSA-N
Route Content Hash
8cfde320faf4e2a92b6345dfb6ab1a9fb84c51ae4ad5ef71c03c444f5288da6d
Route Signature
3973d39e9ad2876b648c2808aa54a3f2c1577a6ad0fc82a1c5a69cbb381868fb
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": "cmisbzt1300tlxvddg440fl1d",
"signature": "3973d39e9ad2876b648c2808aa54a3f2c1577a6ad0fc82a1c5a69cbb381868fb",
"contentHash": "8cfde320faf4e2a92b6345dfb6ab1a9fb84c51ae4ad5ef71c03c444f5288da6d",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzt1300tkxvdd21cpbvld",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-069/190",
"moleculeId": "usast54236q6i9pnqbxnm3nj",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "usast54236q6i9pnqbxnm3nj",
"inchikey": "IGRCMXOIFRZXHX-SNAWJCMRSA-N",
"smiles": "C/C=C/c1c(N)nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt1300tmxvddop4gy0wd",
"routeId": "cmisbzt1300tlxvddg440fl1d",
"moleculeId": "usast54236q6i9pnqbxnm3nj",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "usast54236q6i9pnqbxnm3nj",
"inchikey": "IGRCMXOIFRZXHX-SNAWJCMRSA-N",
"smiles": "C/C=C/c1c(N)nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)OC"
},
"children": [
{
"id": "cmisbzt1300tnxvdde8pyc3p3",
"routeId": "cmisbzt1300tlxvddg440fl1d",
"moleculeId": "fsm3rn04ip51arfil700c65b",
"parentId": "cmisbzt1300tmxvddop4gy0wd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fsm3rn04ip51arfil700c65b",
"inchikey": "CBMCZKMIOZYAHS-NSCUHMNNSA-N",
"smiles": "C/C=C/B(O)O"
},
"children": []
},
{
"id": "cmisbzt1400toxvdd50gq37fh",
"routeId": "cmisbzt1300tlxvddg440fl1d",
"moleculeId": "whdjsu8ntpoba1qya6ycss5f",
"parentId": "cmisbzt1300tmxvddop4gy0wd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "whdjsu8ntpoba1qya6ycss5f",
"inchikey": "IHZPLGTVBORBIU-UHFFFAOYSA-N",
"smiles": "COC(=O)c1nc(-c2ccc(Cl)c(OC)c2F)nc(N)c1Br"
},
"children": [
{
"id": "cmisbzt1400tpxvdd511yvwqk",
"routeId": "cmisbzt1300tlxvddg440fl1d",
"moleculeId": "mgftxbakzdpu0lm81s3uct8c",
"parentId": "cmisbzt1400toxvdd50gq37fh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "mgftxbakzdpu0lm81s3uct8c",
"inchikey": "MPYDPOKKQASFKL-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(N)nc(-c2ccc(Cl)c(OC)c2F)n1"
},
"children": [
{
"id": "cmisbzt1400trxvdd06pm85bl",
"routeId": "cmisbzt1300tlxvddg440fl1d",
"moleculeId": "ii63dy6ms4na8w3hn8rsra4j",
"parentId": "cmisbzt1400tpxvdd511yvwqk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ii63dy6ms4na8w3hn8rsra4j",
"inchikey": "DZPNGOOGJKXYRF-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(N)nc(Cl)n1"
},
"children": []
},
{
"id": "cmisbzt1400tsxvddh13vlg7p",
"routeId": "cmisbzt1300tlxvddg440fl1d",
"moleculeId": "yw61zgt0irmsfobjhzf83y0p",
"parentId": "cmisbzt1400tpxvdd511yvwqk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yw61zgt0irmsfobjhzf83y0p",
"inchikey": "GDJCQSNQOHRAGY-UHFFFAOYSA-N",
"smiles": "COc1c(Cl)ccc(B(O)O)c1F"
},
"children": []
}
]
},
{
"id": "cmisbzt1400tqxvdd8afz74f4",
"routeId": "cmisbzt1300tlxvddg440fl1d",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisbzt1400toxvdd50gq37fh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
]
}
}