Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@]1(F)CC(F)(F)[C@@](C)(c2cc(N)ccc2F)N=C1N
InChiKey
PRUQDTDRXAJTPT-NWDGAFQWSA-N
Route Signature
0a441bb33a2368aede5020cd03cd161c42e1f5936021b0c1963b9de6a89efe4b
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzswp00cbxvdd94slr4g3",
"signature": "0a441bb33a2368aede5020cd03cd161c42e1f5936021b0c1963b9de6a89efe4b",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzswp00caxvddguytgj3o",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-030/190",
"moleculeId": "am3alxe5th9patenjqvhbsr4",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "am3alxe5th9patenjqvhbsr4",
"inchikey": "PRUQDTDRXAJTPT-NWDGAFQWSA-N",
"smiles": "C[C@]1(F)CC(F)(F)[C@@](C)(c2cc(N)ccc2F)N=C1N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzswq00ccxvddqyczzukm",
"routeId": "cmisbzswp00cbxvdd94slr4g3",
"moleculeId": "am3alxe5th9patenjqvhbsr4",
"parentId": null,
"reactionStepId": "ox9sxl0v0hrhlw4rjt6q9u0g",
"isLeaf": false,
"molecule": {
"id": "am3alxe5th9patenjqvhbsr4",
"inchikey": "PRUQDTDRXAJTPT-NWDGAFQWSA-N",
"smiles": "C[C@]1(F)CC(F)(F)[C@@](C)(c2cc(N)ccc2F)N=C1N"
},
"reactionStep": {
"id": "ox9sxl0v0hrhlw4rjt6q9u0g",
"reactionHash": "7b9e4383bfcbc5047f478861e023867594121a1cee9e72cabfb5ee8768286b86",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzswq00cdxvdd1qb77w1u",
"routeId": "cmisbzswp00cbxvdd94slr4g3",
"moleculeId": "ble9i372wpil0yvxf3pt2hts",
"parentId": "cmisbzswq00ccxvddqyczzukm",
"reactionStepId": "v84osls63h1h3w7909vr3c1p",
"isLeaf": false,
"molecule": {
"id": "ble9i372wpil0yvxf3pt2hts",
"inchikey": "QJHKMXQSAYGCIJ-NWDGAFQWSA-N",
"smiles": "C[C@]1(F)CC(F)(F)[C@@](C)(c2cc(N)ccc2F)NC1=S"
},
"reactionStep": {
"id": "v84osls63h1h3w7909vr3c1p",
"reactionHash": "e877aea350ecef49eef9261673bf1ccef4fa9529240d000cba91834aca2e0d60",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzswq00cfxvdd7tu0ugbk",
"routeId": "cmisbzswp00cbxvdd94slr4g3",
"moleculeId": "qj80j6omo8774mgl3tptepjs",
"parentId": "cmisbzswq00cdxvdd1qb77w1u",
"reactionStepId": "lhi7qdivtqds6cxmcvd9h7hm",
"isLeaf": false,
"molecule": {
"id": "qj80j6omo8774mgl3tptepjs",
"inchikey": "BMMMHIUHYZZBFK-DLBZAZTESA-N",
"smiles": "CC(C)(C)OC(=O)Nc1ccc(F)c([C@@]2(C)NC(=S)[C@@](C)(F)CC2(F)F)c1"
},
"reactionStep": {
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"reactionHash": "50acf9186c70dff35d688075412c14c8009a7b129a564e7a576a690ccfb0b7e2",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "v4gir3c2spolgzlt0o3rmp04",
"parentId": "cmisbzswq00cfxvdd7tu0ugbk",
"reactionStepId": "ot3fg2zp7cf7qmww720ndde9",
"isLeaf": false,
"molecule": {
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"inchikey": "FVQQBTQDMQIGHL-ZYMOGRSISA-N",
"smiles": "CC(C)(C)OC(=O)Nc1ccc(F)c([C@@]2(C)NC(=O)C(C)(F)CC2(F)F)c1"
},
"reactionStep": {
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"reactionHash": "62f543366906db84695e688936c870ae08baaaf23b0165e2677c5e8745b7b387",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbzswp00cbxvdd94slr4g3",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisbzswr00cgxvdd8kkrpauz",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzswr00cjxvddsqjqvqz1",
"routeId": "cmisbzswp00cbxvdd94slr4g3",
"moleculeId": "w7xhrlcdbnxlbjx7ukmpl430",
"parentId": "cmisbzswr00cgxvdd8kkrpauz",
"reactionStepId": "uhc2c0cvbwzzfcd23vcpres6",
"isLeaf": false,
"molecule": {
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"inchikey": "IZMSNSNDXWJXIH-PIJUOVFKSA-N",
"smiles": "CC1(F)CC(F)(F)[C@@](C)(c2cc(N)ccc2F)NC1=O"
},
"reactionStep": {
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"reactionHash": "9a3b4431d9278bb037c52de5c2881fab5d6fa159277733e3022f043e225b28bf",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbzswp00cbxvdd94slr4g3",
"moleculeId": "r4rmcfoez00fkq0qynoha2gg",
"parentId": "cmisbzswr00cjxvddsqjqvqz1",
"reactionStepId": "tftz22khpy0p00tte3a97x7l",
"isLeaf": false,
"molecule": {
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"inchikey": "HBTPCQBCZDHGDH-PIJUOVFKSA-N",
"smiles": "CC1(F)CC(F)(F)[C@@](C)(c2cc([N+](=O)[O-])ccc2F)NC1=O"
},
"reactionStep": {
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"reactionHash": "7e7b8ac97ef5c354d3eb07db412ff571f159ca321adf875ead6eca0ae7818ee0",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzswr00clxvddgisrydsf",
"routeId": "cmisbzswp00cbxvdd94slr4g3",
"moleculeId": "tdlb50o1t8pw13jhlwkyjhm1",
"parentId": "cmisbzswr00ckxvddjl88g19a",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "tdlb50o1t8pw13jhlwkyjhm1",
"inchikey": "VVZLJDYZZRQXQL-PIJUOVFKSA-N",
"smiles": "CC1(F)CC(F)(F)[C@@](C)(c2ccccc2F)NC1=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzswr00cmxvdd346zt7gl",
"routeId": "cmisbzswp00cbxvdd94slr4g3",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisbzswr00ckxvddjl88g19a",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "cmisbzswr00chxvddd5zqgrh2",
"routeId": "cmisbzswp00cbxvdd94slr4g3",
"moleculeId": "zjekodfsed5v9biubn64b6dh",
"parentId": "cmisbzswq00cfxvdd7tu0ugbk",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "CFHGBZLNZZVTAY-UHFFFAOYSA-N",
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzswq00cexvddo5njrb54",
"routeId": "cmisbzswp00cbxvdd94slr4g3",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzswq00ccxvddqyczzukm",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
}
]
}
}