Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n([C@H]2CC[C@H](OCC3(C(C)=O)CCC3)CC2)c2ncnn12
InChiKey
VFMCVWWHZZDNCT-QVYRIUEQSA-N
Route Content Hash
50f053d73c6852a1f3ec4cd9163b8b5f37430e85f68cb638727fc43d93e89869
Route Signature
61f0ef612b56d43c5aec08d95fff496944282460f7d07926cabc6d4696b85fca
Synthesis route with 7 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzszz00p5xvddx19l07fu",
"signature": "61f0ef612b56d43c5aec08d95fff496944282460f7d07926cabc6d4696b85fca",
"contentHash": "50f053d73c6852a1f3ec4cd9163b8b5f37430e85f68cb638727fc43d93e89869",
"length": 7,
"isConvergent": true
},
"target": {
"id": "cmisbzszz00p4xvddbo2socmz",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-059/190",
"moleculeId": "v7onu68p9cku8ufqnpt7xrqi",
"routeLength": 7,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "v7onu68p9cku8ufqnpt7xrqi",
"inchikey": "VFMCVWWHZZDNCT-QVYRIUEQSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n([C@H]2CC[C@H](OCC3(C(C)=O)CCC3)CC2)c2ncnn12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt0000p6xvddjl969rq2",
"routeId": "cmisbzszz00p5xvddx19l07fu",
"moleculeId": "v7onu68p9cku8ufqnpt7xrqi",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "v7onu68p9cku8ufqnpt7xrqi",
"inchikey": "VFMCVWWHZZDNCT-QVYRIUEQSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n([C@H]2CC[C@H](OCC3(C(C)=O)CCC3)CC2)c2ncnn12"
},
"children": [
{
"id": "cmisbzt0000p7xvdd6d3xdom9",
"routeId": "cmisbzszz00p5xvddx19l07fu",
"moleculeId": "aip4qgfoygql05vylt645npq",
"parentId": "cmisbzt0000p6xvddjl969rq2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "aip4qgfoygql05vylt645npq",
"inchikey": "PRZWBBGPEDPQCS-SAFZNAJFSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n([C@H]2CC[C@H](OCC3(C(C)O)CCC3)CC2)c2ncnn12"
},
"children": [
{
"id": "cmisbzt0000p8xvdd0mb1qn9c",
"routeId": "cmisbzszz00p5xvddx19l07fu",
"moleculeId": "z7we2qsfwmo1ekwklsdht6qh",
"parentId": "cmisbzt0000p7xvdd6d3xdom9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "z7we2qsfwmo1ekwklsdht6qh",
"inchikey": "VPLOGDWCKCPDLG-UHFFFAOYSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC3(CC2)OCC2(CCC2)CO3)c2ncnn12"
},
"children": [
{
"id": "cmisbzt0100paxvddonlnbmtq",
"routeId": "cmisbzszz00p5xvddx19l07fu",
"moleculeId": "p2x2456qe6rtovch1j70iyyl",
"parentId": "cmisbzt0000p8xvdd0mb1qn9c",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "p2x2456qe6rtovch1j70iyyl",
"inchikey": "YVAMCUOZTIGWME-UHFFFAOYSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC(=O)CC2)c2ncnn12"
},
"children": [
{
"id": "cmisbzt0100pcxvdd5q0humo2",
"routeId": "cmisbzszz00p5xvddx19l07fu",
"moleculeId": "rzs4jsg6553gz8nun4psxqbq",
"parentId": "cmisbzt0100paxvddonlnbmtq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "rzs4jsg6553gz8nun4psxqbq",
"inchikey": "MKUDVIUNKSQEDK-UHFFFAOYSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC3(CC2)OCCO3)c2ncnn12"
},
"children": [
{
"id": "cmisbzt0100pdxvddesyhzouw",
"routeId": "cmisbzszz00p5xvddx19l07fu",
"moleculeId": "yvr8exr5ivuuhzvhmiuec3hm",
"parentId": "cmisbzt0100pcxvdd5q0humo2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "yvr8exr5ivuuhzvhmiuec3hm",
"inchikey": "BQADKDMOQSVMSX-UHFFFAOYSA-N",
"smiles": "CCCC(=O)C(Cc1ccc(-c2ccccc2C#N)cc1F)C(=O)OCC"
},
"children": [
{
"id": "cmisbzt0100pfxvddkitfil9e",
"routeId": "cmisbzszz00p5xvddx19l07fu",
"moleculeId": "mnvuwee50m0nr8p78drjzgs2",
"parentId": "cmisbzt0100pdxvddesyhzouw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mnvuwee50m0nr8p78drjzgs2",
"inchikey": "KQWWVLVLVYYYDT-UHFFFAOYSA-N",
"smiles": "CCCC(=O)CC(=O)OCC"
},
"children": []
},
{
"id": "cmisbzt0100pgxvddxsqa1owo",
"routeId": "cmisbzszz00p5xvddx19l07fu",
"moleculeId": "buxuzyotgc6iw8m1oamyxigs",
"parentId": "cmisbzt0100pdxvddesyhzouw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "buxuzyotgc6iw8m1oamyxigs",
"inchikey": "NJPYERBPKMGOCR-UHFFFAOYSA-N",
"smiles": "N#Cc1ccccc1-c1ccc(CBr)c(F)c1"
},
"children": [
{
"id": "cmisbzt0200pjxvdd8gb62u1b",
"routeId": "cmisbzszz00p5xvddx19l07fu",
"moleculeId": "jm9yq8965vmph9neowskupb1",
"parentId": "cmisbzt0100pgxvddxsqa1owo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jm9yq8965vmph9neowskupb1",
"inchikey": "QOJOHIJJQKQFGY-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2ccccc2C#N)cc1F"
},
"children": []
},
{
"id": "cmisbzt0200pkxvddjfaqjwtm",
"routeId": "cmisbzszz00p5xvddx19l07fu",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisbzt0100pgxvddxsqa1owo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzt0100pexvddcg2n3aea",
"routeId": "cmisbzszz00p5xvddx19l07fu",
"moleculeId": "jmuunde9747ly6q232y30fzf",
"parentId": "cmisbzt0100pcxvdd5q0humo2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "jmuunde9747ly6q232y30fzf",
"inchikey": "WMWBIQNXFPZDPJ-UHFFFAOYSA-N",
"smiles": "c1nnc(NC2CCC3(CC2)OCCO3)[nH]1"
},
"children": [
{
"id": "cmisbzt0100phxvdda3yl8ya8",
"routeId": "cmisbzszz00p5xvddx19l07fu",
"moleculeId": "qlnuavr4uxjyge2tfipydkf5",
"parentId": "cmisbzt0100pexvddcg2n3aea",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qlnuavr4uxjyge2tfipydkf5",
"inchikey": "KLSJWNVTNUYHDU-UHFFFAOYSA-N",
"smiles": "Nc1nc[nH]n1"
},
"children": []
},
{
"id": "cmisbzt0200pixvdd04tmqvw1",
"routeId": "cmisbzszz00p5xvddx19l07fu",
"moleculeId": "g3vps7vhn9wdjxua1bzqf7fl",
"parentId": "cmisbzt0100pexvddcg2n3aea",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "g3vps7vhn9wdjxua1bzqf7fl",
"inchikey": "VKRKCBWIVLSRBJ-UHFFFAOYSA-N",
"smiles": "O=C1CCC2(CC1)OCCO2"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisbzt0100pbxvddya1d9o7w",
"routeId": "cmisbzszz00p5xvddx19l07fu",
"moleculeId": "eryf90bzqov9667iejj99i7w",
"parentId": "cmisbzt0000p8xvdd0mb1qn9c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eryf90bzqov9667iejj99i7w",
"inchikey": "AEBIBBWVNCPTNL-UHFFFAOYSA-N",
"smiles": "OCC1(CO)CCC1"
},
"children": []
}
]
},
{
"id": "cmisbzt0000p9xvddekb03qvd",
"routeId": "cmisbzszz00p5xvddx19l07fu",
"moleculeId": "rb81i7q1psto92f0oj21a5bn",
"parentId": "cmisbzt0000p7xvdd6d3xdom9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rb81i7q1psto92f0oj21a5bn",
"inchikey": "IUDSCMPRPHGDII-UHFFFAOYSA-N",
"smiles": "[BH3-]C#N"
},
"children": []
}
]
}
]
}
}