Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)C(C)(C)CC(CCCCO)CCCc1cccnc1
InChiKey
KFYCGNIRGRTNNO-UHFFFAOYSA-N
Route Content Hash
fad2ef6f0defb4a94092bb4d1d40298ad0e0eb11c94814b6cb78af268b9cebd0
Route Signature
587ea474e349deefe80eb141550c36096b48dc76aaaf366fee49d3785af298da
Synthesis route with 12 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt3u0151xvdd2dxlkchc",
"signature": "587ea474e349deefe80eb141550c36096b48dc76aaaf366fee49d3785af298da",
"contentHash": "fad2ef6f0defb4a94092bb4d1d40298ad0e0eb11c94814b6cb78af268b9cebd0",
"length": 12,
"isConvergent": false
},
"target": {
"id": "cmisbzt3u0150xvddbfneumw2",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-097/190",
"moleculeId": "c2s8bn9gcq1jh8bavd2831k8",
"routeLength": 12,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "c2s8bn9gcq1jh8bavd2831k8",
"inchikey": "KFYCGNIRGRTNNO-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)(C)CC(CCCCO)CCCc1cccnc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt3v0152xvdd9jeq9pbf",
"routeId": "cmisbzt3u0151xvdd2dxlkchc",
"moleculeId": "c2s8bn9gcq1jh8bavd2831k8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "c2s8bn9gcq1jh8bavd2831k8",
"inchikey": "KFYCGNIRGRTNNO-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)(C)CC(CCCCO)CCCc1cccnc1"
},
"children": [
{
"id": "cmisbzt3w0153xvddal1wci5u",
"routeId": "cmisbzt3u0151xvdd2dxlkchc",
"moleculeId": "dbbqx4n9zqre6lbvyrfyyr6y",
"parentId": "cmisbzt3v0152xvdd9jeq9pbf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "dbbqx4n9zqre6lbvyrfyyr6y",
"inchikey": "MWFQTZDHOBMMPG-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)(C)CC(CCCCO[Si](C)(C)C(C)(C)C)CCCc1cccnc1"
},
"children": [
{
"id": "cmisbzt3w0154xvdd64qwe4fi",
"routeId": "cmisbzt3u0151xvdd2dxlkchc",
"moleculeId": "x9wypnwsn2vqch5jhzeqvfz4",
"parentId": "cmisbzt3w0153xvddal1wci5u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "x9wypnwsn2vqch5jhzeqvfz4",
"inchikey": "KHYZYMQQNMQMLI-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)(C)CC(CC=Cc1cccnc1)CCCCO[Si](C)(C)C(C)(C)C"
},
"children": [
{
"id": "cmisbzt3w0155xvdd2y0e430k",
"routeId": "cmisbzt3u0151xvdd2dxlkchc",
"moleculeId": "pmvfiqjh3e36u4c0vtoequk6",
"parentId": "cmisbzt3w0154xvdd64qwe4fi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "pmvfiqjh3e36u4c0vtoequk6",
"inchikey": "UYBNHSRYLDBQIQ-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)(C)CC(CC=O)CCCCO[Si](C)(C)C(C)(C)C"
},
"children": [
{
"id": "cmisbzt3w0157xvdd918ahpv5",
"routeId": "cmisbzt3u0151xvdd2dxlkchc",
"moleculeId": "vk7iwhs7azjycmgmxr3jc58b",
"parentId": "cmisbzt3w0155xvdd2y0e430k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "vk7iwhs7azjycmgmxr3jc58b",
"inchikey": "OWWULHWEGWYIDL-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)(C)CC(CCO)CCCCO[Si](C)(C)C(C)(C)C"
},
"children": [
{
"id": "cmisbzt3w0158xvddbdi3vw7m",
"routeId": "cmisbzt3u0151xvdd2dxlkchc",
"moleculeId": "ftwsbnz09iavnnm8x725axeu",
"parentId": "cmisbzt3w0157xvdd918ahpv5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ftwsbnz09iavnnm8x725axeu",
"inchikey": "HASXEACVHRPOHP-UHFFFAOYSA-N",
"smiles": "CC1(C)CC(CCCCO[Si](C)(C)C(C)(C)C)CCOC1=O"
},
"children": [
{
"id": "cmisbzt3x015bxvddo2lojd2r",
"routeId": "cmisbzt3u0151xvdd2dxlkchc",
"moleculeId": "rrw74fs6mf7e04uq8dnbaz1i",
"parentId": "cmisbzt3w0158xvddbdi3vw7m",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rrw74fs6mf7e04uq8dnbaz1i",
"inchikey": "UAOMVDZJSHZZME-UHFFFAOYSA-N",
"smiles": "CC(C)NC(C)C"
},
"children": []
},
{
"id": "cmisbzt3x015cxvddhcs1p81z",
"routeId": "cmisbzt3u0151xvdd2dxlkchc",
"moleculeId": "c5y7fo654bjf29vlaf9x5zfb",
"parentId": "cmisbzt3w0158xvddbdi3vw7m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "c5y7fo654bjf29vlaf9x5zfb",
"inchikey": "PHJHCOJHLJEYAY-UHFFFAOYSA-N",
"smiles": "CC1CC(CCCCO[Si](C)(C)C(C)(C)C)CCOC1=O"
},
"children": [
{
"id": "cmisbzt3x015dxvddiqurcfsj",
"routeId": "cmisbzt3u0151xvdd2dxlkchc",
"moleculeId": "f61fp6yj2b1mzbs9dod777ah",
"parentId": "cmisbzt3x015cxvddhcs1p81z",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "f61fp6yj2b1mzbs9dod777ah",
"inchikey": "LIUUFBCNNNWHLX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCCCC1CCOC(=O)CC1"
},
"children": [
{
"id": "cmisbzt3x015fxvddonhyyyt3",
"routeId": "cmisbzt3u0151xvdd2dxlkchc",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzt3x015dxvddiqurcfsj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisbzt3x015gxvdd32mnpthw",
"routeId": "cmisbzt3u0151xvdd2dxlkchc",
"moleculeId": "tnbxv5ve5nbldyjt80eg09vq",
"parentId": "cmisbzt3x015dxvddiqurcfsj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "tnbxv5ve5nbldyjt80eg09vq",
"inchikey": "BFOVQRMJPLPELD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(CCCCO)CCO1"
},
"children": [
{
"id": "cmisbzt3x015hxvddz25owhar",
"routeId": "cmisbzt3u0151xvdd2dxlkchc",
"moleculeId": "zjl0gr3hld2oe06tv2vsuso6",
"parentId": "cmisbzt3x015gxvdd32mnpthw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zjl0gr3hld2oe06tv2vsuso6",
"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"children": []
},
{
"id": "cmisbzt3y015ixvddbw2smb34",
"routeId": "cmisbzt3u0151xvdd2dxlkchc",
"moleculeId": "r2qnssr3s6ljjhanudvquaaf",
"parentId": "cmisbzt3x015gxvdd32mnpthw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "r2qnssr3s6ljjhanudvquaaf",
"inchikey": "WNDVFBMVRXXGMI-UHFFFAOYSA-N",
"smiles": "O=C1CCC(CCCCO)CC1"
},
"children": [
{
"id": "cmisbzt3y015jxvdd4getvlhu",
"routeId": "cmisbzt3u0151xvdd2dxlkchc",
"moleculeId": "zwb4wb8aymy6r1yyh8o2mjg4",
"parentId": "cmisbzt3y015ixvddbw2smb34",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "zwb4wb8aymy6r1yyh8o2mjg4",
"inchikey": "OXJSLIUWIAEXNH-UHFFFAOYSA-N",
"smiles": "O=C1CC=C(CCCCO)CC1"
},
"children": [
{
"id": "cmisbzt3z015kxvddtzvdp3pr",
"routeId": "cmisbzt3u0151xvdd2dxlkchc",
"moleculeId": "lhyc6pvxylf19ziqcy6itcgq",
"parentId": "cmisbzt3y015jxvdd4getvlhu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "lhyc6pvxylf19ziqcy6itcgq",
"inchikey": "ABTCFGSVOPYVDZ-UHFFFAOYSA-N",
"smiles": "COC1=CCC(CCCCO)=CC1"
},
"children": [
{
"id": "cmisbzt3z015lxvddy3q1c69w",
"routeId": "cmisbzt3u0151xvdd2dxlkchc",
"moleculeId": "pd4xmkd5ogswyug2f9pyer22",
"parentId": "cmisbzt3z015kxvddtzvdp3pr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pd4xmkd5ogswyug2f9pyer22",
"inchikey": "ONIBHZIXCLTLNO-UHFFFAOYSA-N",
"smiles": "COc1ccc(CCCCO)cc1"
},
"children": []
}
]
}
]
}
]
}
]
}
]
},
{
"id": "cmisbzt3x015exvddo7wx1s12",
"routeId": "cmisbzt3u0151xvdd2dxlkchc",
"moleculeId": "rrw74fs6mf7e04uq8dnbaz1i",
"parentId": "cmisbzt3x015cxvddhcs1p81z",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rrw74fs6mf7e04uq8dnbaz1i",
"inchikey": "UAOMVDZJSHZZME-UHFFFAOYSA-N",
"smiles": "CC(C)NC(C)C"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzt3w0159xvddedq6mbxl",
"routeId": "cmisbzt3u0151xvdd2dxlkchc",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisbzt3w0157xvdd918ahpv5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisbzt3w015axvddwduyqpy3",
"routeId": "cmisbzt3u0151xvdd2dxlkchc",
"moleculeId": "hiibuitr4cqom5tmfubi1sed",
"parentId": "cmisbzt3w0157xvdd918ahpv5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hiibuitr4cqom5tmfubi1sed",
"inchikey": "NBTOZLQBSIZIKS-UHFFFAOYSA-N",
"smiles": "C[O-]"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzt3w0156xvddwyutkihu",
"routeId": "cmisbzt3u0151xvdd2dxlkchc",
"moleculeId": "d0jah4oqjs4pt70cdtfizgub",
"parentId": "cmisbzt3w0154xvdd64qwe4fi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "d0jah4oqjs4pt70cdtfizgub",
"inchikey": "MUFCGZPTLGJYSL-UHFFFAOYSA-N",
"smiles": "c1ccc([P+](Cc2cccnc2)(c2ccccc2)c2ccccc2)cc1"
},
"children": []
}
]
}
]
}
]
}
}