Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Nc1cccc(N2CCN(CCc3nn(C)c(=O)n3CC3CCCCC3)CC2)c1
InChiKey
FJRAORURQAFYNK-UHFFFAOYSA-N
Route Signature
60129c27e3921089eb3bdbb39585869af288553978513444d66d6e9dc4aafafc
Synthesis route with 7 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt7l01m3xvddlfeqd25o",
"signature": "60129c27e3921089eb3bdbb39585869af288553978513444d66d6e9dc4aafafc",
"length": 7,
"isConvergent": true
},
"target": {
"id": "cmisbzt7l01m2xvddqezm6awu",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-138/190",
"moleculeId": "nf239i2pmuwt89d3vrxc869n",
"routeLength": 7,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "nf239i2pmuwt89d3vrxc869n",
"inchikey": "FJRAORURQAFYNK-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(N2CCN(CCc3nn(C)c(=O)n3CC3CCCCC3)CC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisbzt7l01m3xvddlfeqd25o",
"moleculeId": "nf239i2pmuwt89d3vrxc869n",
"parentId": null,
"reactionStepId": "qbppedwopbupkl387xz840bz",
"isLeaf": false,
"molecule": {
"id": "nf239i2pmuwt89d3vrxc869n",
"inchikey": "FJRAORURQAFYNK-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(N2CCN(CCc3nn(C)c(=O)n3CC3CCCCC3)CC2)c1"
},
"reactionStep": {
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"reactionHash": "73994446c0ad29253ec86767c32caf3fa93e57221fa7607d16dda7d7c6a61045",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "m90p2lk96ygqofdrus740mq1",
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"reactionStepId": "msng8zbgxhhg3ce5pzknw4uz",
"isLeaf": false,
"molecule": {
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"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"reactionStep": {
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"reactionHash": "953ec97e47c3aef8c1394ce00bc21ffdb57c1f3ab6a19381ab01e40eafe751a6",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "xl5fohes695rot0m8eo89w66",
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"isLeaf": true,
"molecule": {
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"inchikey": "UERPUZBSSSAZJE-UHFFFAOYSA-N",
"smiles": "O=C1OC(=O)c2c(Cl)cccc21"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt7n01m6xvddmkosun33",
"routeId": "cmisbzt7l01m3xvddlfeqd25o",
"moleculeId": "n6af3693ynsn9zbqys86q9yu",
"parentId": "cmisbzt7m01m4xvddwwuhhwba",
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"isLeaf": false,
"molecule": {
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"inchikey": "LOXKJHDNJRBOOS-UHFFFAOYSA-N",
"smiles": "Cn1nc(CCN2CCN(c3cccc(N)c3)CC2)n(CC2CCCCC2)c1=O"
},
"reactionStep": {
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"reactionHash": "ec194ba29f85fa389531dee210f1e5398480cd118bec875ed8758bbb86da49c9",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "ak3zfo83repejpn4zpr142iq",
"parentId": "cmisbzt7n01m6xvddmkosun33",
"reactionStepId": "hrbfue9xgwalpp5t1c9poywb",
"isLeaf": false,
"molecule": {
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"inchikey": "OWXOFHPQLMLVIE-UHFFFAOYSA-N",
"smiles": "Cn1nc(CCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)n(CC2CCCCC2)c1=O"
},
"reactionStep": {
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"reactionHash": "4d6868837bd9c544049bda317e7d555849d1ff4b95c6168b388460800e98feba",
"template": null,
"metadata": "{}"
},
"children": [
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"isLeaf": true,
"molecule": {
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"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
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"children": []
},
{
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"isLeaf": false,
"molecule": {
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"inchikey": "MYMSARGMVCVHIC-UHFFFAOYSA-N",
"smiles": "O=c1[nH]nc(CCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)n1CC1CCCCC1"
},
"reactionStep": {
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"reactionHash": "9f912711a87d6c9f3f1baa8129d08a62caca6cc9833f2e1f28e9e2d1eb948548",
"template": null,
"metadata": "{}"
},
"children": [
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"moleculeId": "a4wnaixlbdsft0691rnpyfb1",
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"reactionStepId": "ena29y1sues1ywn45y79hs9w",
"isLeaf": false,
"molecule": {
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"inchikey": "QVYHBOQVXGUELX-UHFFFAOYSA-N",
"smiles": "O=C(CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1)NNC(=O)NCC1CCCCC1"
},
"reactionStep": {
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"reactionHash": "69a7a2be7840234e5c123a41e6e845e68d34918119af0ce4da1a59c560ed1694",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "ku8bdmmfpvdyfwaiipwqmdmf",
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"reactionStepId": "gsjhbwytcdrf9snuz35yjrdb",
"isLeaf": false,
"molecule": {
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"inchikey": "WIVWDZOBBFHYSR-UHFFFAOYSA-N",
"smiles": "NNC(=O)CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
},
"children": [
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"molecule": {
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"smiles": "CCOC(=O)CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1"
},
"reactionStep": {
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"metadata": "{}"
},
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{
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"isLeaf": true,
"molecule": {
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"inchikey": "FQTIYMRSUOADDK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCBr"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt7o01mhxvdd7vn4hi8x",
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"molecule": {
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"smiles": "O=[N+]([O-])c1cccc(N2CCNCC2)c1"
},
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}
]
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{
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"molecule": {
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"smiles": "NN"
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},
{
"id": "cmisbzt7n01mdxvdd30s2l7nh",
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"smiles": "O=C=NCC1CCCCC1"
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}
]
}
]
}
]
}
]
}
]
}
}