Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(Cc1cc(Br)ccc1OCc1cccs1)c1ccc(C(=O)O)cn1
InChiKey
IZCHVKFTPBAZSG-UHFFFAOYSA-N
Route Signature
c54afef46bc313f37a58ddb9cffcfe3bcd02770c9f1dbe1914abdbb032d355f0
Synthesis route with 4 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc083d02335iddzm7o48zy",
"signature": "c54afef46bc313f37a58ddb9cffcfe3bcd02770c9f1dbe1914abdbb032d355f0",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc083d02325idd7xgo1pi0",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01797",
"moleculeId": "jof7jkcgg7rxz4oynif02jpi",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "jof7jkcgg7rxz4oynif02jpi",
"inchikey": "IZCHVKFTPBAZSG-UHFFFAOYSA-N",
"smiles": "CCN(Cc1cc(Br)ccc1OCc1cccs1)c1ccc(C(=O)O)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc083e02345iddhs063khx",
"routeId": "cmisc083d02335iddzm7o48zy",
"moleculeId": "jof7jkcgg7rxz4oynif02jpi",
"parentId": null,
"reactionStepId": "x2vuhkukfbqdvxef2olz7icn",
"isLeaf": false,
"molecule": {
"id": "jof7jkcgg7rxz4oynif02jpi",
"inchikey": "IZCHVKFTPBAZSG-UHFFFAOYSA-N",
"smiles": "CCN(Cc1cc(Br)ccc1OCc1cccs1)c1ccc(C(=O)O)cn1"
},
"reactionStep": {
"id": "x2vuhkukfbqdvxef2olz7icn",
"reactionHash": "c4b7d9b2860576f0a7aa86b68286d84d176faecad43182d11f801da62e4d9997",
"template": null,
"metadata": "{\"ID\":\"US05843942;;424370\",\"rsmi\":\"C[O:25][C:23]([c:22]1[cH:21][n:20][c:19]([N:3]([CH2:2][CH3:1])[CH2:4][c:5]2[c:6]([O:7][CH2:8][c:9]3[cH:10][cH:11][cH:12][s:13]3)[cH:14][cH:15][c:16]([Br:17])[cH:18]2)[cH:27][cH:26]1)=[O:24]>CO.[Na+].O>[CH3:1][CH2:2][N:3]([CH2:4][c:5]1[c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][s:13]2)[cH:14][cH:15][c:16]([Br:17])[cH:18]1)[c:19]1[n:20][cH:21][c:22]([C:23](=[O:24])[OH:25])[cH:26][cH:27]1\"}"
},
"children": [
{
"id": "cmisc083e02355idd3bekf494",
"routeId": "cmisc083d02335iddzm7o48zy",
"moleculeId": "ey0v756v8632zqbzdkimaya8",
"parentId": "cmisc083e02345iddhs063khx",
"reactionStepId": "pw8rurylgcii5tbjyk41i7um",
"isLeaf": false,
"molecule": {
"id": "ey0v756v8632zqbzdkimaya8",
"inchikey": "HXFFUAZVHOYYAF-UHFFFAOYSA-N",
"smiles": "CCN(Cc1cc(Br)ccc1OCc1cccs1)c1ccc(C(=O)OC)cn1"
},
"reactionStep": {
"id": "pw8rurylgcii5tbjyk41i7um",
"reactionHash": "78970209a06a60d76a49d5c9d9f5e712033516f537f5fdb09fa3864d7c29113e",
"template": null,
"metadata": "{\"ID\":\"US05843942;;424374\",\"rsmi\":\"Br[CH2:4][c:5]1[c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][s:13]2)[cH:14][cH:15][c:16]([Br:17])[cH:18]1.[CH3:1][CH2:2][NH:3][c:19]1[n:20][cH:21][c:22]([C:23](=[O:24])[O:25][CH3:26])[cH:27][cH:28]1>CN(C)C=O.Cl.[HH].N.[Na+]>[CH3:1][CH2:2][N:3]([CH2:4][c:5]1[c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][s:13]2)[cH:14][cH:15][c:16]([Br:17])[cH:18]1)[c:19]1[n:20][cH:21][c:22]([C:23](=[O:24])[O:25][CH3:26])[cH:27][cH:28]1\"}"
},
"children": [
{
"id": "cmisc083e02365iddw5pl0puy",
"routeId": "cmisc083d02335iddzm7o48zy",
"moleculeId": "tl3tlufe88p21wdhwf04lohm",
"parentId": "cmisc083e02355idd3bekf494",
"reactionStepId": "xro5mtw24xkmm7uxlw64itl7",
"isLeaf": false,
"molecule": {
"id": "tl3tlufe88p21wdhwf04lohm",
"inchikey": "BVBJDUJANBKRSB-UHFFFAOYSA-N",
"smiles": "BrCc1cc(Br)ccc1OCc1cccs1"
},
"reactionStep": {
"id": "xro5mtw24xkmm7uxlw64itl7",
"reactionHash": "6431ce225331695005352b54a051de9cdaa4dd75546977be802582d2d99578ea",
"template": null,
"metadata": "{\"ID\":\"US05843942;;424373\",\"rsmi\":\"BrC(Br)(Br)[Br:1].O[CH2:2][c:3]1[c:4]([O:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][s:11]2)[cH:12][cH:13][c:14]([Br:15])[cH:16]1>ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[Br:1][CH2:2][c:3]1[c:4]([O:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][s:11]2)[cH:12][cH:13][c:14]([Br:15])[cH:16]1\"}"
},
"children": [
{
"id": "cmisc083e02385iddt6o3f4pq",
"routeId": "cmisc083d02335iddzm7o48zy",
"moleculeId": "gqpjuc094lyi4ogtblhkjyxy",
"parentId": "cmisc083e02365iddw5pl0puy",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "gqpjuc094lyi4ogtblhkjyxy",
"inchikey": "HJUGFYREWKUQJT-UHFFFAOYSA-N",
"smiles": "BrC(Br)(Br)Br"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc083e02395iddp3lvj4i9",
"routeId": "cmisc083d02335iddzm7o48zy",
"moleculeId": "zifmn79eut6g7n9pdnnh1883",
"parentId": "cmisc083e02365iddw5pl0puy",
"reactionStepId": "xycl6236g9yq0dmyy6imyqbk",
"isLeaf": false,
"molecule": {
"id": "zifmn79eut6g7n9pdnnh1883",
"inchikey": "HZWNWHYPLRFREI-UHFFFAOYSA-N",
"smiles": "OCc1cc(Br)ccc1OCc1cccs1"
},
"reactionStep": {
"id": "xycl6236g9yq0dmyy6imyqbk",
"reactionHash": "ad7b791c092705b7fc78af77a7cc53dedb80a51e4a1b2e01eeb6b37561603a33",
"template": null,
"metadata": "{\"ID\":\"US05843942;;424372\",\"rsmi\":\"C[O:1][C:2](=O)[c:3]1[c:4]([O:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][s:11]2)[cH:12][cH:13][c:14]([Br:15])[cH:16]1>CC(C)C[AlH]CC(C)C.ClCCl>[OH:1][CH2:2][c:3]1[c:4]([O:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][s:11]2)[cH:12][cH:13][c:14]([Br:15])[cH:16]1\"}"
},
"children": [
{
"id": "cmisc083f023c5iddi7mplbnu",
"routeId": "cmisc083d02335iddzm7o48zy",
"moleculeId": "jbzjeh20mqjgxuoazjgqy85q",
"parentId": "cmisc083e02395iddp3lvj4i9",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jbzjeh20mqjgxuoazjgqy85q",
"inchikey": "FZNSFFOEEFZHFJ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Br)ccc1OCc1cccs1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc083e02375iddjt5ly3db",
"routeId": "cmisc083d02335iddzm7o48zy",
"moleculeId": "k6wy6c2libkvjvaqvwsgelnb",
"parentId": "cmisc083e02355idd3bekf494",
"reactionStepId": "zrxjmjqvt1ioijg3hcqdry5l",
"isLeaf": false,
"molecule": {
"id": "k6wy6c2libkvjvaqvwsgelnb",
"inchikey": "MWRWWXCNTRUSJT-UHFFFAOYSA-N",
"smiles": "CCNc1ccc(C(=O)OC)cn1"
},
"reactionStep": {
"id": "zrxjmjqvt1ioijg3hcqdry5l",
"reactionHash": "73c5510add73fb53b8705141d8d8e58cbc620c7df0f2d6c0f312a96257a05d47",
"template": null,
"metadata": "{\"ID\":\"US05843942;;424376\",\"rsmi\":\"O[C:8]([c:7]1[cH:6][n:5][c:4]([NH:3][CH2:2][CH3:1])[cH:13][cH:12]1)=[O:9].[OH:10][CH3:11]>O=S(=O)(O)O>[CH3:1][CH2:2][NH:3][c:4]1[n:5][cH:6][c:7]([C:8](=[O:9])[O:10][CH3:11])[cH:12][cH:13]1\"}"
},
"children": [
{
"id": "cmisc083e023a5iddvqfwsnnx",
"routeId": "cmisc083d02335iddzm7o48zy",
"moleculeId": "vw448aqc0h2ejalwpea6135f",
"parentId": "cmisc083e02375iddjt5ly3db",
"reactionStepId": "ulctlm8y0snmxiu5381jcaq5",
"isLeaf": false,
"molecule": {
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"inchikey": "SDLJJCXFXNLGDB-UHFFFAOYSA-N",
"smiles": "CCNc1ccc(C(=O)O)cn1"
},
"reactionStep": {
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"reactionHash": "aa180cb1177fe3b6d30968fc90a6b10380055ae87b24791c94109197d37ca380",
"template": null,
"metadata": "{\"ID\":\"US05843942;;424375\",\"rsmi\":\"Cl[c:4]1[n:5][cH:6][c:7]([C:8](=[O:9])[OH:10])[cH:11][cH:12]1.[CH3:1][CH2:2][NH2:3]>>[CH3:1][CH2:2][NH:3][c:4]1[n:5][cH:6][c:7]([C:8](=[O:9])[OH:10])[cH:11][cH:12]1\"}"
},
"children": [
{
"id": "cmisc083f023d5idd2gapfx5n",
"routeId": "cmisc083d02335iddzm7o48zy",
"moleculeId": "xcvdofvkqv7k5e22exglishr",
"parentId": "cmisc083e023a5iddvqfwsnnx",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "QUSNBJAOOMFDIB-UHFFFAOYSA-N",
"smiles": "CCN"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc083f023e5iddks5ohl08",
"routeId": "cmisc083d02335iddzm7o48zy",
"moleculeId": "svze2xplwkrxdj3p6tg87923",
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"isLeaf": true,
"molecule": {
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"inchikey": "UAWMVMPAYRWUFX-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(Cl)nc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc083f023b5iddn6v3d9r4",
"routeId": "cmisc083d02335iddzm7o48zy",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
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"molecule": {
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"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
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"children": []
}
]
}
]
}
]
}
}