Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)Cc1ccc(C#Cc2cc(OC(C)C)c3c(c2)C(C)(C)CCC3=O)cc1
InChiKey
GBBHOZSTTYVTLQ-UHFFFAOYSA-N
Route Content Hash
5ad1e019d0dade2723920380b1542a359683838952cdcf5170e589215e329e61
Route Signature
b97b97b99869dfeeb194125c306df94b8e284a0c828547b88015deea66bd0eea
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": "cmisc0ap703167qddnnciba32",
"signature": "b97b97b99869dfeeb194125c306df94b8e284a0c828547b88015deea66bd0eea",
"contentHash": "5ad1e019d0dade2723920380b1542a359683838952cdcf5170e589215e329e61",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0ap603157qdd1cvjlrol",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00135",
"moleculeId": "tyv0ubf2mahagri8z8mo9rjz",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tyv0ubf2mahagri8z8mo9rjz",
"inchikey": "GBBHOZSTTYVTLQ-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1ccc(C#Cc2cc(OC(C)C)c3c(c2)C(C)(C)CCC3=O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ap803177qddkxkzptsv",
"routeId": "cmisc0ap703167qddnnciba32",
"moleculeId": "tyv0ubf2mahagri8z8mo9rjz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07638648B2;0722;947623\",\"rsmi\":\"I[c:9]1[cH:8][cH:7][c:6]([CH2:5][C:3]([O:2][CH3:1])=[O:4])[cH:30][cH:29]1.[CH:10]#[C:11][c:12]1[cH:13][c:14]2[c:15]([c:23]([O:24][CH:25]([CH3:26])[CH3:27])[cH:28]1)[C:16](=[O:17])[CH2:18][CH2:19][C:20]2([CH3:21])[CH3:22]>C1CCOC1.CCCCCC.CCN(CC)CC.CCOC(C)=O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I>[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][cH:8][c:9]([C:10]#[C:11][c:12]2[cH:13][c:14]3[c:15]([c:23]([O:24][CH:25]([CH3:26])[CH3:27])[cH:28]2)[C:16](=[O:17])[CH2:18][CH2:19][C:20]3([CH3:21])[CH3:22])[cH:29][cH:30]1\"}",
"molecule": {
"id": "tyv0ubf2mahagri8z8mo9rjz",
"inchikey": "GBBHOZSTTYVTLQ-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1ccc(C#Cc2cc(OC(C)C)c3c(c2)C(C)(C)CCC3=O)cc1"
},
"children": [
{
"id": "cmisc0ap803187qddap6u8xo6",
"routeId": "cmisc0ap703167qddnnciba32",
"moleculeId": "u06e5jw7t9e1bxipwonnokbk",
"parentId": "cmisc0ap803177qddkxkzptsv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07638648B2;0720;947622\",\"rsmi\":\"C[Si](C)(C)[C:1]#[C:2][c:3]1[cH:4][c:5]([O:6][CH:7]([CH3:8])[CH3:9])[c:10]2[c:18]([cH:19]1)[C:15]([CH3:16])([CH3:17])[CH2:14][CH2:13][C:11]2=[O:12]>CO.O=C(O)O.[K+].[K+]>[CH:1]#[C:2][c:3]1[cH:4][c:5]([O:6][CH:7]([CH3:8])[CH3:9])[c:10]2[c:18]([cH:19]1)[C:15]([CH3:16])([CH3:17])[CH2:14][CH2:13][C:11]2=[O:12]\"}",
"molecule": {
"id": "u06e5jw7t9e1bxipwonnokbk",
"inchikey": "DBRXFZQTXVZBMC-UHFFFAOYSA-N",
"smiles": "C#Cc1cc(OC(C)C)c2c(c1)C(C)(C)CCC2=O"
},
"children": [
{
"id": "cmisc0ap8031a7qddgp2nq69d",
"routeId": "cmisc0ap703167qddnnciba32",
"moleculeId": "wu5h62hv7h0t218ofsaayfqy",
"parentId": "cmisc0ap803187qddap6u8xo6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07638648B2;0718;947621\",\"rsmi\":\"I[CH:2]([CH3:1])[CH3:3].[OH:4][c:5]1[c:6]2[c:14]([cH:15][c:16]([C:17]#[C:18][Si:19]([CH3:20])([CH3:21])[CH3:22])[cH:23]1)[C:11]([CH3:12])([CH3:13])[CH2:10][CH2:9][C:7]2=[O:8]>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]2[c:14]([cH:15][c:16]([C:17]#[C:18][Si:19]([CH3:20])([CH3:21])[CH3:22])[cH:23]1)[C:11]([CH3:12])([CH3:13])[CH2:10][CH2:9][C:7]2=[O:8]\"}",
"molecule": {
"id": "wu5h62hv7h0t218ofsaayfqy",
"inchikey": "YEXGXMJLMGXNLU-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1cc(C#C[Si](C)(C)C)cc2c1C(=O)CCC2(C)C"
},
"children": [
{
"id": "cmisc0ap8031b7qddqppe58dy",
"routeId": "cmisc0ap703167qddnnciba32",
"moleculeId": "xcws61u1ty1es8n3ubax7i1u",
"parentId": "cmisc0ap8031a7qddgp2nq69d",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xcws61u1ty1es8n3ubax7i1u",
"inchikey": "FMKOJHQHASLBPH-UHFFFAOYSA-N",
"smiles": "CC(C)I"
},
"children": []
},
{
"id": "cmisc0ap8031c7qdd3pbukw0q",
"routeId": "cmisc0ap703167qddnnciba32",
"moleculeId": "ov18umam7s2b2jtavardulnv",
"parentId": "cmisc0ap8031a7qddgp2nq69d",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07638648B2;0571;947550\",\"rsmi\":\"Br[c:12]1[cH:11][c:9]([OH:10])[c:8]2[c:20]([cH:19]1)[C:2]([CH3:1])([CH3:3])[CH2:4][CH2:5][C:6]2=[O:7].[CH:13]#[C:14][Si:15]([CH3:16])([CH3:17])[CH3:18]>CCCCCC.CCN(CC)CC.CCOC(C)=O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I>[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][C:6](=[O:7])[c:8]2[c:9]([OH:10])[cH:11][c:12]([C:13]#[C:14][Si:15]([CH3:16])([CH3:17])[CH3:18])[cH:19][c:20]21\"}",
"molecule": {
"id": "ov18umam7s2b2jtavardulnv",
"inchikey": "RNTVAPJYIHGXEA-UHFFFAOYSA-N",
"smiles": "CC1(C)CCC(=O)c2c(O)cc(C#C[Si](C)(C)C)cc21"
},
"children": [
{
"id": "cmisc0ap8031d7qdd8uc8oaro",
"routeId": "cmisc0ap703167qddnnciba32",
"moleculeId": "cssxldth70rl6oepzax0zncs",
"parentId": "cmisc0ap8031c7qdd3pbukw0q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cssxldth70rl6oepzax0zncs",
"inchikey": "CWMFRHBXRUITQE-UHFFFAOYSA-N",
"smiles": "C#C[Si](C)(C)C"
},
"children": []
},
{
"id": "cmisc0ap9031e7qddjtzih88n",
"routeId": "cmisc0ap703167qddnnciba32",
"moleculeId": "tfy90ra6xqft3vqqx2h4g6ot",
"parentId": "cmisc0ap8031c7qdd3pbukw0q",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07638648B2;0569;947549\",\"rsmi\":\"C[O:10][c:9]1[c:8]2[c:15]([cH:14][c:12]([Br:13])[cH:11]1)[C:2]([CH3:1])([CH3:3])[CH2:4][CH2:5][C:6]2=[O:7]>ClCCl.O.[Al+3].Cl.Cl.Cl>[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][C:6](=[O:7])[c:8]2[c:9]([OH:10])[cH:11][c:12]([Br:13])[cH:14][c:15]21\"}",
"molecule": {
"id": "tfy90ra6xqft3vqqx2h4g6ot",
"inchikey": "LCTKBYBCVVBKLG-UHFFFAOYSA-N",
"smiles": "CC1(C)CCC(=O)c2c(O)cc(Br)cc21"
},
"children": [
{
"id": "cmisc0ap9031f7qdde0ai76gk",
"routeId": "cmisc0ap703167qddnnciba32",
"moleculeId": "kcktjqs3adv9erhnklp6hev7",
"parentId": "cmisc0ap9031e7qddjtzih88n",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07638648B2;0567;947548\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]2[c:12]([cH:13][c:14]([Br:15])[cH:16]1)[C:9]([CH3:10])([CH3:11])[CH2:8][CH2:7][CH2:5]2.[OH2:6]>CC(=O)O.CCCCCC.CCOC(C)=O.[Cr+6].[O-2].[O-2].[O-2]>[CH3:1][O:2][c:3]1[c:4]2[c:12]([cH:13][c:14]([Br:15])[cH:16]1)[C:9]([CH3:10])([CH3:11])[CH2:8][CH2:7][C:5]2=[O:6]\"}",
"molecule": {
"id": "kcktjqs3adv9erhnklp6hev7",
"inchikey": "YWTITWZHVYDTNO-UHFFFAOYSA-N",
"smiles": "COc1cc(Br)cc2c1C(=O)CCC2(C)C"
},
"children": [
{
"id": "cmisc0ap9031g7qdd75c1pt63",
"routeId": "cmisc0ap703167qddnnciba32",
"moleculeId": "mx3ld2jaxhm72sy7117cfwnv",
"parentId": "cmisc0ap9031f7qdde0ai76gk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mx3ld2jaxhm72sy7117cfwnv",
"inchikey": "HECMVQJEBMLRKB-UHFFFAOYSA-N",
"smiles": "COc1cc(Br)cc2c1CCCC2(C)C"
},
"children": []
},
{
"id": "cmisc0ap9031h7qdd9oiz16ce",
"routeId": "cmisc0ap703167qddnnciba32",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisc0ap9031f7qdde0ai76gk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
}
]
}
]
}
]
}
]
}
]
},
{
"id": "cmisc0ap803197qddf30d2gwi",
"routeId": "cmisc0ap703167qddnnciba32",
"moleculeId": "jcm6f6kf5840zvkowqkrtx4q",
"parentId": "cmisc0ap803177qddkxkzptsv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jcm6f6kf5840zvkowqkrtx4q",
"inchikey": "IYIVBGQBEMSRLO-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1ccc(I)cc1"
},
"children": []
}
]
}
}