Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(F)C(c1cc(F)cc(CO)c1)C1CN(C(c2ccc(Cl)cc2)c2cccc(C#N)c2)C1
InChiKey
YJHLEOQQQIXEIK-UHFFFAOYSA-N
Route Content Hash
cd411d3b89edb390de56954f361095a7a5a601ec5fb2d376152318eb4bbfeccf
Route Signature
e0b4d8a76f3145c5afcf11699d1133b0d18eabba925949eda73d5b0aa0d95511
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0arh039w7qddvcnfg52e",
"signature": "e0b4d8a76f3145c5afcf11699d1133b0d18eabba925949eda73d5b0aa0d95511",
"contentHash": "cd411d3b89edb390de56954f361095a7a5a601ec5fb2d376152318eb4bbfeccf",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0arg039v7qdd480razpg",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03183",
"moleculeId": "l8fxi9pr4hq7ysy5z4hrmb2p",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "l8fxi9pr4hq7ysy5z4hrmb2p",
"inchikey": "YJHLEOQQQIXEIK-UHFFFAOYSA-N",
"smiles": "CC(C)(F)C(c1cc(F)cc(CO)c1)C1CN(C(c2ccc(Cl)cc2)c2cccc(C#N)c2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ari039x7qdduapicq4u",
"routeId": "cmisc0arh039w7qddvcnfg52e",
"moleculeId": "l8fxi9pr4hq7ysy5z4hrmb2p",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070123505A1;1430;459919\",\"rsmi\":\"CCO[C:12]([c:11]1[cH:10][c:8]([F:9])[cH:7][c:6]([CH:5]([C:2]([CH3:1])([CH3:3])[F:4])[CH:15]2[CH2:16][N:17]([CH:18]([c:19]3[cH:20][cH:21][c:22]([Cl:23])[cH:24][cH:25]3)[c:26]3[cH:27][cH:28][cH:29][c:30]([C:31]#[N:32])[cH:33]3)[CH2:34]2)[cH:14]1)=[O:13]>C1CCOC1.ClCCl.O.B.[Li+]>[CH3:1][C:2]([CH3:3])([F:4])[CH:5]([c:6]1[cH:7][c:8]([F:9])[cH:10][c:11]([CH2:12][OH:13])[cH:14]1)[CH:15]1[CH2:16][N:17]([CH:18]([c:19]2[cH:20][cH:21][c:22]([Cl:23])[cH:24][cH:25]2)[c:26]2[cH:27][cH:28][cH:29][c:30]([C:31]#[N:32])[cH:33]2)[CH2:34]1\"}",
"molecule": {
"id": "l8fxi9pr4hq7ysy5z4hrmb2p",
"inchikey": "YJHLEOQQQIXEIK-UHFFFAOYSA-N",
"smiles": "CC(C)(F)C(c1cc(F)cc(CO)c1)C1CN(C(c2ccc(Cl)cc2)c2cccc(C#N)c2)C1"
},
"children": [
{
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"moleculeId": "p37qva9ipq5coymxfazzk94b",
"parentId": "cmisc0ari039x7qdduapicq4u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070123505A1;1427;459916\",\"rsmi\":\"Br[CH:13]([c:14]1[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]1)[c:21]1[cH:22][c:23]([C:24]#[N:25])[cH:26][cH:27][cH:28]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([CH:9]([CH:10]2[CH2:11][NH:12][CH2:29]2)[C:30]([CH3:31])([CH3:32])[F:33])[cH:34][c:35]([F:36])[cH:37]1>CC#N.CCN(C(C)C)C(C)C>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([CH:9]([CH:10]2[CH2:11][N:12]([CH:13]([c:14]3[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]3)[c:21]3[cH:22][c:23]([C:24]#[N:25])[cH:26][cH:27][cH:28]3)[CH2:29]2)[C:30]([CH3:31])([CH3:32])[F:33])[cH:34][c:35]([F:36])[cH:37]1\"}",
"molecule": {
"id": "p37qva9ipq5coymxfazzk94b",
"inchikey": "UMQDWFJQAXKUQR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(F)cc(C(C2CN(C(c3ccc(Cl)cc3)c3cccc(C#N)c3)C2)C(C)(C)F)c1"
},
"children": [
{
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"routeId": "cmisc0arh039w7qddvcnfg52e",
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"parentId": "cmisc0ari039y7qddthfo1aaj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070123505A1;1426;459915\",\"rsmi\":\"c1ccc(C(c2ccccc2)[N:12]2[CH2:11][CH:10]([CH:9]([c:8]3[cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:21][c:19]([F:20])[cH:18]3)[C:14]([CH3:15])([CH3:16])[F:17])[CH2:13]2)cc1>CCO.OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O.[H][H].O.O.[Pd+2]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([CH:9]([CH:10]2[CH2:11][NH:12][CH2:13]2)[C:14]([CH3:15])([CH3:16])[F:17])[cH:18][c:19]([F:20])[cH:21]1\"}",
"molecule": {
"id": "azks5vu9pmwqhmutgn6qg09x",
"inchikey": "UTOADJYPRIHRQD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(F)cc(C(C2CNC2)C(C)(C)F)c1"
},
"children": [
{
"id": "cmisc0ari03a17qddfrxtu8bt",
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"moleculeId": "ry50rnovjbhstup5rfld481g",
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20070123505A1;1425;459914\",\"rsmi\":\"O[C:4](=[O:5])[c:6]1[cH:7][c:8]([CH:9]([CH:10]2[CH2:11][N:12]([CH:13]([c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[c:20]3[cH:21][cH:22][cH:23][cH:24][cH:25]3)[CH2:26]2)[C:27]([CH3:28])([CH3:29])[F:30])[cH:31][c:32]([F:33])[cH:34]1.[CH3:1][CH2:2][OH:3]>C1COCCO1.Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([CH:9]([CH:10]2[CH2:11][N:12]([CH:13]([c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[c:20]3[cH:21][cH:22][cH:23][cH:24][cH:25]3)[CH2:26]2)[C:27]([CH3:28])([CH3:29])[F:30])[cH:31][c:32]([F:33])[cH:34]1\"}",
"molecule": {
"id": "ry50rnovjbhstup5rfld481g",
"inchikey": "PZOSSEAGKOUUMA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(F)cc(C(C2CN(C(c3ccccc3)c3ccccc3)C2)C(C)(C)F)c1"
},
"children": [
{
"id": "cmisc0ari03a27qddwdjyxi0u",
"routeId": "cmisc0arh039w7qddvcnfg52e",
"moleculeId": "bggux06u1gn5auwu7cf6mas9",
"parentId": "cmisc0ari03a17qddfrxtu8bt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070123505A1;1424;459913\",\"rsmi\":\"CC[OH:14].N#[C:12][c:11]1[cH:10][c:8]([F:9])[cH:7][c:6]([CH:5]([C:2]([CH3:1])([CH3:3])[F:4])[CH:16]2[CH2:17][N:18]([CH:19]([c:20]3[cH:21][cH:22][cH:23][cH:24][cH:25]3)[c:26]3[cH:27][cH:28][cH:29][cH:30][cH:31]3)[CH2:32]2)[cH:15]1.[OH2:13]>Cl.[Na+]>[CH3:1][C:2]([CH3:3])([F:4])[CH:5]([c:6]1[cH:7][c:8]([F:9])[cH:10][c:11]([C:12](=[O:13])[OH:14])[cH:15]1)[CH:16]1[CH2:17][N:18]([CH:19]([c:20]2[cH:21][cH:22][cH:23][cH:24][cH:25]2)[c:26]2[cH:27][cH:28][cH:29][cH:30][cH:31]2)[CH2:32]1\"}",
"molecule": {
"id": "bggux06u1gn5auwu7cf6mas9",
"inchikey": "KBHQOLPJIRELOA-UHFFFAOYSA-N",
"smiles": "CC(C)(F)C(c1cc(F)cc(C(=O)O)c1)C1CN(C(c2ccccc2)c2ccccc2)C1"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US20070123505A1;1423;459912\",\"rsmi\":\"Br[c:11]1[cH:10][c:8]([F:9])[cH:7][c:6]([CH:5]([C:2]([CH3:1])([CH3:3])[F:4])[CH:15]2[CH2:16][N:17]([CH:18]([c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[c:25]3[cH:26][cH:27][cH:28][cH:29][cH:30]3)[CH2:31]2)[cH:14]1.[CH:12]#[N:13]>CN(C)C=O.O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.C#N.[Fe+2].[Pd].[Pd].[Zn+2]>[CH3:1][C:2]([CH3:3])([F:4])[CH:5]([c:6]1[cH:7][c:8]([F:9])[cH:10][c:11]([C:12]#[N:13])[cH:14]1)[CH:15]1[CH2:16][N:17]([CH:18]([c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[c:25]2[cH:26][cH:27][cH:28][cH:29][cH:30]2)[CH2:31]1\"}",
"molecule": {
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"smiles": "CC(C)(F)C(c1cc(F)cc(C#N)c1)C1CN(C(c2ccccc2)c2ccccc2)C1"
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"molecule": {
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{
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{
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"molecule": {
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"smiles": "CCO"
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{
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"molecule": {
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"smiles": "O"
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{
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"molecule": {
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"smiles": "CCO"
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{
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]
}
]
}
}