Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4cnn(C)c4)nc23)CC1
InChiKey
FWTBATHWBPRQCL-UHFFFAOYSA-N
Route Signature
ae59b5f8ab916f15ef596cbc440239d3bfed652ae9d3c1d5cf2db01261abbe8b
Synthesis route with 7 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt5e01b5xvddjs84yg6d",
"signature": "ae59b5f8ab916f15ef596cbc440239d3bfed652ae9d3c1d5cf2db01261abbe8b",
"length": 7,
"isConvergent": true
},
"target": {
"id": "cmisbzt5e01b4xvddj8vhi0gy",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-112/190",
"moleculeId": "qtnjpsw7imyl4grginb5314h",
"routeLength": 7,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "qtnjpsw7imyl4grginb5314h",
"inchikey": "FWTBATHWBPRQCL-UHFFFAOYSA-N",
"smiles": "CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4cnn(C)c4)nc23)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt5e01b6xvddmfw30lu4",
"routeId": "cmisbzt5e01b5xvddjs84yg6d",
"moleculeId": "qtnjpsw7imyl4grginb5314h",
"parentId": null,
"reactionStepId": "uku89fed6rdx27ptuhf8sm25",
"isLeaf": false,
"molecule": {
"id": "qtnjpsw7imyl4grginb5314h",
"inchikey": "FWTBATHWBPRQCL-UHFFFAOYSA-N",
"smiles": "CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4cnn(C)c4)nc23)CC1"
},
"reactionStep": {
"id": "uku89fed6rdx27ptuhf8sm25",
"reactionHash": "1b7eb966b9924a204eb830c0985e36064ddda5b55decdd881f954b310da76ab2",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5f01b7xvdd53aqrsix",
"routeId": "cmisbzt5e01b5xvddjs84yg6d",
"moleculeId": "wxzmdssel0ax4revo041ru5m",
"parentId": "cmisbzt5e01b6xvddmfw30lu4",
"reactionStepId": "n8db0k0veht55w14zbptt51l",
"isLeaf": false,
"molecule": {
"id": "wxzmdssel0ax4revo041ru5m",
"inchikey": "MXKDDCWYBBGMBT-UHFFFAOYSA-N",
"smiles": "CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(Br)nc23)CC1"
},
"reactionStep": {
"id": "n8db0k0veht55w14zbptt51l",
"reactionHash": "5179c933e9c60ebf714fc8d1473f58e2fa325979101b0dd624406363603d6c8a",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5f01b9xvdd2oou7ms8",
"routeId": "cmisbzt5e01b5xvddjs84yg6d",
"moleculeId": "j0h1wxjyrcq2hee6cdkvjpcr",
"parentId": "cmisbzt5f01b7xvdd53aqrsix",
"reactionStepId": "uiofbwudszsn7dwhb2wcxxed",
"isLeaf": false,
"molecule": {
"id": "j0h1wxjyrcq2hee6cdkvjpcr",
"inchikey": "FHGCEOQUDJYGEQ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Br)nc2c1[nH]c1cc(N3CCN(C)CC3)ccc12"
},
"reactionStep": {
"id": "uiofbwudszsn7dwhb2wcxxed",
"reactionHash": "a2fa13a2c908af8f7e96d223cefc20fe1a58fb1aa7dd41e6c1dbba4e9d1f4bea",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5f01bbxvddhztf369r",
"routeId": "cmisbzt5e01b5xvddjs84yg6d",
"moleculeId": "xtt03653sbowyhdi16nqa750",
"parentId": "cmisbzt5f01b9xvdd2oou7ms8",
"reactionStepId": "kk6grd4p9fp57utcfvrq7st0",
"isLeaf": false,
"molecule": {
"id": "xtt03653sbowyhdi16nqa750",
"inchikey": "HAWPXGHAZFHHAD-UHFFFAOYSA-N",
"smiles": "CN(CCCl)CCCl"
},
"reactionStep": {
"id": "kk6grd4p9fp57utcfvrq7st0",
"reactionHash": "62c4cb4b188621f238087c676c186c13363313165f5efc732dd21abc66018333",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5f01bdxvddst6bgc6o",
"routeId": "cmisbzt5e01b5xvddjs84yg6d",
"moleculeId": "j0z9up7adad93e30qi0xqtl8",
"parentId": "cmisbzt5f01bbxvddhztf369r",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "j0z9up7adad93e30qi0xqtl8",
"inchikey": "TXFLGZOGNOOEFZ-UHFFFAOYSA-N",
"smiles": "ClCCNCCCl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt5f01bexvdd65qgf9q9",
"routeId": "cmisbzt5e01b5xvddjs84yg6d",
"moleculeId": "dyeojncnbz3zhmr7p10rfdd4",
"parentId": "cmisbzt5f01bbxvddhztf369r",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dyeojncnbz3zhmr7p10rfdd4",
"inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-N",
"smiles": "O=CO"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt5f01bcxvdd8zgn85qa",
"routeId": "cmisbzt5e01b5xvddjs84yg6d",
"moleculeId": "pfpy9b3triwnzl4pp0kw8tz8",
"parentId": "cmisbzt5f01b9xvdd2oou7ms8",
"reactionStepId": "j1o9x9dhmof432n3ggm1mswq",
"isLeaf": false,
"molecule": {
"id": "pfpy9b3triwnzl4pp0kw8tz8",
"inchikey": "DJCOBAQFAOORDL-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Br)nc2c1[nH]c1cc(N)ccc12"
},
"reactionStep": {
"id": "j1o9x9dhmof432n3ggm1mswq",
"reactionHash": "efefd06f99eea91537d1cd2d7033e3b24cee7d57d673246911b952be8c3b3858",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5g01bfxvdduntpyvzd",
"routeId": "cmisbzt5e01b5xvddjs84yg6d",
"moleculeId": "ynh6wx8zyv2rxieuff8y8she",
"parentId": "cmisbzt5f01bcxvdd8zgn85qa",
"reactionStepId": "fzln6gnyrjzs3bqjxvcsumta",
"isLeaf": false,
"molecule": {
"id": "ynh6wx8zyv2rxieuff8y8she",
"inchikey": "LZRBPEUUDUJNQW-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Br)nc2c1[nH]c1cc([N+](=O)[O-])ccc12"
},
"reactionStep": {
"id": "fzln6gnyrjzs3bqjxvcsumta",
"reactionHash": "8b5d35f00710f8d718259365f2233c79b7947f512e51742e71a29b617a9e5288",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5g01bgxvddnxkzv5vn",
"routeId": "cmisbzt5e01b5xvddjs84yg6d",
"moleculeId": "hqrvx6d7rubmw7e3r2okzgms",
"parentId": "cmisbzt5g01bfxvdduntpyvzd",
"reactionStepId": "e1r1ku6xd1aocsghx2gt4rs1",
"isLeaf": false,
"molecule": {
"id": "hqrvx6d7rubmw7e3r2okzgms",
"inchikey": "TUONNKTWGPEABR-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Br)nc(-c2ccc([N+](=O)[O-])cc2)c1N=[N+]=[N-]"
},
"reactionStep": {
"id": "e1r1ku6xd1aocsghx2gt4rs1",
"reactionHash": "5f57edac54cde84d62f3834d75d9442c3ba69a2edf748ac83002e6e899908e6e",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5g01bhxvddcxh0bnmu",
"routeId": "cmisbzt5e01b5xvddjs84yg6d",
"moleculeId": "l901aca66bz88hqiz2527gmi",
"parentId": "cmisbzt5g01bgxvddnxkzv5vn",
"reactionStepId": "hdebdmvlcf7pjob05ujyu079",
"isLeaf": false,
"molecule": {
"id": "l901aca66bz88hqiz2527gmi",
"inchikey": "JBFIHKPVGFXBKC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Br)nc(-c2ccc([N+](=O)[O-])cc2)c1N"
},
"reactionStep": {
"id": "hdebdmvlcf7pjob05ujyu079",
"reactionHash": "a67d9469d4895f3dfd5c9b699981055576e0a8236ac4ab12d36e8ba130dc5556",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5g01bjxvdd4lig83lp",
"routeId": "cmisbzt5e01b5xvddjs84yg6d",
"moleculeId": "hmq3gl2zqk42fyrsah6s1t20",
"parentId": "cmisbzt5g01bhxvddcxh0bnmu",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "hmq3gl2zqk42fyrsah6s1t20",
"inchikey": "XQIQDOXVQKDDSS-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Br)nc(Br)c1N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt5g01bkxvddpn3pd8lk",
"routeId": "cmisbzt5e01b5xvddjs84yg6d",
"moleculeId": "rc88wcuhrjp8v6h7erzh5kft",
"parentId": "cmisbzt5g01bhxvddcxh0bnmu",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "rc88wcuhrjp8v6h7erzh5kft",
"inchikey": "NSFJAFZHYOAMHL-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(B(O)O)cc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt5g01bixvdd0pu7xbnp",
"routeId": "cmisbzt5e01b5xvddjs84yg6d",
"moleculeId": "jzkrejctql8ug4a37xh36bie",
"parentId": "cmisbzt5g01bgxvddnxkzv5vn",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jzkrejctql8ug4a37xh36bie",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "cmisbzt5f01baxvddlebdorvq",
"routeId": "cmisbzt5e01b5xvddjs84yg6d",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzt5f01b7xvdd53aqrsix",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt5f01b8xvdd8m808qru",
"routeId": "cmisbzt5e01b5xvddjs84yg6d",
"moleculeId": "rybh8v5j44gesxkqk64wvuz5",
"parentId": "cmisbzt5e01b6xvddmfw30lu4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "rybh8v5j44gesxkqk64wvuz5",
"inchikey": "UCNGGGYMLHAMJG-UHFFFAOYSA-N",
"smiles": "Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1"
},
"reactionStep": null,
"children": []
}
]
}
}