Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(c1ccc(Oc2ccc(C(=O)O)cn2)cc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChiKey
AKKDGRFKYNZPRU-UHFFFAOYSA-N
Route Content Hash
b8bde56b20e5a961af9d4752df5c1baf6ac6686894f182a0b15597817485b7f0
Route Signature
ed56207aac80281bb22d85d79130be80f105c0a029779e98ff3a11241b299cb2
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": "cmisc00qp049b19ddqt7m97w0",
"signature": "ed56207aac80281bb22d85d79130be80f105c0a029779e98ff3a11241b299cb2",
"contentHash": "b8bde56b20e5a961af9d4752df5c1baf6ac6686894f182a0b15597817485b7f0",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0avy03rt7qdd0f9wd14c",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01229",
"moleculeId": "jj0zonk0woql5wyd4cptybir",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jj0zonk0woql5wyd4cptybir",
"inchikey": "AKKDGRFKYNZPRU-UHFFFAOYSA-N",
"smiles": "CC(c1ccc(Oc2ccc(C(=O)O)cn2)cc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00qr049c19ddyeh5zpy3",
"routeId": "cmisc00qp049b19ddqt7m97w0",
"moleculeId": "jj0zonk0woql5wyd4cptybir",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100249124A1;0986;948653\",\"rsmi\":\"C[O:15][C:13]([c:12]1[cH:11][n:10][c:9]([O:8][c:7]2[cH:6][c:4]([Cl:5])[c:3]([CH:2]([CH3:1])[C:20]([OH:21])([c:22]3[cH:23][c:24]4[c:25]([cH:26][cH:27]3)[O:28][CH2:29][C:30](=[O:31])[N:32]4[CH3:33])[C:34]([F:35])([F:36])[F:37])[cH:19][cH:18]2)[cH:17][cH:16]1)=[O:14]>[Li+].O>[CH3:1][CH:2]([c:3]1[c:4]([Cl:5])[cH:6][c:7]([O:8][c:9]2[n:10][cH:11][c:12]([C:13](=[O:14])[OH:15])[cH:16][cH:17]2)[cH:18][cH:19]1)[C:20]([OH:21])([c:22]1[cH:23][c:24]2[c:25]([cH:26][cH:27]1)[O:28][CH2:29][C:30](=[O:31])[N:32]2[CH3:33])[C:34]([F:35])([F:36])[F:37]\"}",
"molecule": {
"id": "jj0zonk0woql5wyd4cptybir",
"inchikey": "AKKDGRFKYNZPRU-UHFFFAOYSA-N",
"smiles": "CC(c1ccc(Oc2ccc(C(=O)O)cn2)cc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F"
},
"children": [
{
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"parentId": "cmisc00qr049c19ddyeh5zpy3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100249124A1;0984;948652\",\"rsmi\":\"Cl[c:8]1[n:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:38][cH:37]1.[OH:9][c:10]1[cH:11][c:12]([Cl:13])[c:14]([CH:15]([CH3:16])[C:17]([OH:18])([c:19]2[cH:20][c:21]3[c:22]([cH:23][cH:24]2)[O:25][CH2:26][C:27](=[O:28])[N:29]3[CH3:30])[C:31]([F:32])([F:33])[F:34])[cH:35][cH:36]1>O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][n:7][c:8]([O:9][c:10]2[cH:11][c:12]([Cl:13])[c:14]([CH:15]([CH3:16])[C:17]([OH:18])([c:19]3[cH:20][c:21]4[c:22]([cH:23][cH:24]3)[O:25][CH2:26][C:27](=[O:28])[N:29]4[CH3:30])[C:31]([F:32])([F:33])[F:34])[cH:35][cH:36]2)[cH:37][cH:38]1\"}",
"molecule": {
"id": "v5m9wkirw905z3taql30ktjx",
"inchikey": "IMMTXUVRKXLCTO-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(Oc2ccc(C(C)C(O)(c3ccc4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)nc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100249124A1;0582;948521\",\"rsmi\":\"C[O:8][c:7]1[cH:6][c:4]([Cl:5])[c:3]([CH:2]([CH3:1])[C:11]([OH:12])([c:13]2[cH:14][c:15]3[c:16]([cH:17][cH:18]2)[O:19][CH2:20][C:21](=[O:22])[N:23]3[CH3:24])[C:25]([F:26])([F:27])[F:28])[cH:10][cH:9]1>BrB(Br)Br.ClCCl>[CH3:1][CH:2]([c:3]1[c:4]([Cl:5])[cH:6][c:7]([OH:8])[cH:9][cH:10]1)[C:11]([OH:12])([c:13]1[cH:14][c:15]2[c:16]([cH:17][cH:18]1)[O:19][CH2:20][C:21](=[O:22])[N:23]2[CH3:24])[C:25]([F:26])([F:27])[F:28]\"}",
"molecule": {
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"inchikey": "XGTNDKIVFHAEHY-UHFFFAOYSA-N",
"smiles": "CC(c1ccc(O)cc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100249124A1;0581;948520\",\"rsmi\":\"C[Si](C)(C)[C:24]([F:25])([F:26])[F:27].[CH3:1][O:2][c:3]1[cH:4][c:5]([Cl:6])[c:7]([CH:8]([CH3:9])[C:10](=[O:11])[c:12]2[cH:13][c:14]3[c:15]([cH:16][cH:17]2)[O:18][CH2:19][C:20](=[O:21])[N:22]3[CH3:23])[cH:28][cH:29]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.C[N+](C)(C)C.F.F>[CH3:1][O:2][c:3]1[cH:4][c:5]([Cl:6])[c:7]([CH:8]([CH3:9])[C:10]([OH:11])([c:12]2[cH:13][c:14]3[c:15]([cH:16][cH:17]2)[O:18][CH2:19][C:20](=[O:21])[N:22]3[CH3:23])[C:24]([F:25])([F:26])[F:27])[cH:28][cH:29]1\"}",
"molecule": {
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"smiles": "COc1ccc(C(C)C(O)(c2ccc3c(c2)N(C)C(=O)CO3)C(F)(F)F)c(Cl)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100249124A1;0580;948519\",\"rsmi\":\"I[CH3:9].[CH3:1][O:2][c:3]1[cH:4][c:5]([Cl:6])[c:7]([CH2:8][C:10](=[O:11])[c:12]2[cH:13][c:14]3[c:15]([cH:16][cH:17]2)[O:18][CH2:19][C:20](=[O:21])[N:22]3[CH3:23])[cH:24][cH:25]1>C1CCOC1.[HH].[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([Cl:6])[c:7]([CH:8]([CH3:9])[C:10](=[O:11])[c:12]2[cH:13][c:14]3[c:15]([cH:16][cH:17]2)[O:18][CH2:19][C:20](=[O:21])[N:22]3[CH3:23])[cH:24][cH:25]1\"}",
"molecule": {
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"smiles": "COc1ccc(C(C)C(=O)c2ccc3c(c2)N(C)C(=O)CO3)c(Cl)c1"
},
"children": [
{
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{
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"metadata": "{\"ID\":\"US20100249124A1;0579;948518\",\"rsmi\":\"O[C:9]([CH2:8][c:7]1[c:5]([Cl:6])[cH:4][c:3]([O:2][CH3:1])[cH:24][cH:23]1)=[O:10].[cH:11]1[cH:12][c:13]2[c:14]([cH:15][cH:16]1)[O:17][CH2:18][C:19](=[O:20])[N:21]2[CH3:22]>C1CCOC1.CN(C)C=O.Cl.ClCCCl.O=C(Cl)C(=O)Cl.[Al+3].Cl.Cl.Cl>[CH3:1][O:2][c:3]1[cH:4][c:5]([Cl:6])[c:7]([CH2:8][C:9](=[O:10])[c:11]2[cH:12][c:13]3[c:14]([cH:15][cH:16]2)[O:17][CH2:18][C:19](=[O:20])[N:21]3[CH3:22])[cH:23][cH:24]1\"}",
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},
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{
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{
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{
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"molecule": {
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}
]
}
]
}
}