Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC1=C(C#N)C(=O)N(c2ccc(C(C)(C)C)cc2)CC1
InChiKey
MMGCAOITFVZXIE-UHFFFAOYSA-N
Route Content Hash
07c90ffef3a8e75c2b74726426dd7e3322887367c875e33923f4d3999b97fdc6
Route Signature
49b85d14a238fc7076ce460da8f330e160973f67f35efde7aadb36e2277e0754
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ag6022c7qddrkn9wsn3",
"signature": "49b85d14a238fc7076ce460da8f330e160973f67f35efde7aadb36e2277e0754",
"contentHash": "07c90ffef3a8e75c2b74726426dd7e3322887367c875e33923f4d3999b97fdc6",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0ag6022b7qdd3t6fkg93",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03954",
"moleculeId": "c5tdhx6m213rtoj88qtv2h94",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "c5tdhx6m213rtoj88qtv2h94",
"inchikey": "MMGCAOITFVZXIE-UHFFFAOYSA-N",
"smiles": "COC1=C(C#N)C(=O)N(c2ccc(C(C)(C)C)cc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ag7022d7qdd48zxgab7",
"routeId": "cmisc0ag6022c7qddrkn9wsn3",
"moleculeId": "c5tdhx6m213rtoj88qtv2h94",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100197591A1;0491;920132\",\"rsmi\":\"O[CH3:1].[OH:2][C:3]1=[C:4]([C:5]#[N:6])[C:7](=[O:8])[N:9]([c:10]2[cH:11][cH:12][c:13]([C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][cH:19]2)[CH2:20][CH2:21]1>CC#N.CC(=O)O.CCOCC.C[Si](C)(C)C=[N+]=[N-]>[CH3:1][O:2][C:3]1=[C:4]([C:5]#[N:6])[C:7](=[O:8])[N:9]([c:10]2[cH:11][cH:12][c:13]([C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][cH:19]2)[CH2:20][CH2:21]1\"}",
"molecule": {
"id": "c5tdhx6m213rtoj88qtv2h94",
"inchikey": "MMGCAOITFVZXIE-UHFFFAOYSA-N",
"smiles": "COC1=C(C#N)C(=O)N(c2ccc(C(C)(C)C)cc2)CC1"
},
"children": [
{
"id": "cmisc0ag7022e7qdd9i2nip9r",
"routeId": "cmisc0ag6022c7qddrkn9wsn3",
"moleculeId": "kdjxv9undbjgx4lv3wq8nfp4",
"parentId": "cmisc0ag7022d7qdd48zxgab7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100197591A1;0488;920131\",\"rsmi\":\"CCO[C:12]([CH2:11][CH2:10][N:9]([c:8]1[cH:7][cH:6][c:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[cH:20][cH:19]1)[C:17]([CH2:14][C:15]#[N:16])=[O:18])=[O:13]>CO>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8]([N:9]2[CH2:10][CH2:11][C:12]([OH:13])=[C:14]([C:15]#[N:16])[C:17]2=[O:18])[cH:19][cH:20]1\"}",
"molecule": {
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"inchikey": "JPPZBHZYAFFZTJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccc(N2CCC(O)=C(C#N)C2=O)cc1"
},
"children": [
{
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"moleculeId": "edtfgr3k7djn5nbdxlj52cyb",
"parentId": "cmisc0ag7022e7qdd9i2nip9r",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100197591A1;0485;920130\",\"rsmi\":\"O[C:9](=[O:10])[CH2:11][C:12]#[N:13].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][NH:8][c:14]1[cH:15][cH:16][c:17]([C:18]([CH3:19])([CH3:20])[CH3:21])[cH:22][cH:23]1>CCCCCCC.CCOC(C)=O.CN(C)C=O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][N:8]([C:9](=[O:10])[CH2:11][C:12]#[N:13])[c:14]1[cH:15][cH:16][c:17]([C:18]([CH3:19])([CH3:20])[CH3:21])[cH:22][cH:23]1\"}",
"molecule": {
"id": "edtfgr3k7djn5nbdxlj52cyb",
"inchikey": "FTOBNDBQVUJWEE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCN(C(=O)CC#N)c1ccc(C(C)(C)C)cc1"
},
"children": [
{
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"parentId": "cmisc0ag7022g7qddfo2axmr4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100197591A1;0483;920129\",\"rsmi\":\"O=S(=O)(O[c:9]1[cH:10][cH:11][c:12]([C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][cH:18]1)C(F)(F)F.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][NH2:8]>CC(=O)O.CC(=O)O.CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.CCN(C(C)C)C(C)C.Cl.O.O=C(O)O.[Cs+].[Cs+].[Pd+2]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][NH:8][c:9]1[cH:10][cH:11][c:12]([C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][cH:18]1\"}",
"molecule": {
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"inchikey": "GUHLIVBVLKNHHB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCNc1ccc(C(C)(C)C)cc1"
},
"children": [
{
"id": "cmisc0ag8022j7qddwpda7e7w",
"routeId": "cmisc0ag6022c7qddrkn9wsn3",
"moleculeId": "rvttsv4pg69nx5oekt0l59fg",
"parentId": "cmisc0ag7022h7qdd5k05pi8i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rvttsv4pg69nx5oekt0l59fg",
"inchikey": "LNLGXWZOBTUQSC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1"
},
"children": []
},
{
"id": "cmisc0ag8022k7qdd3gi4kw4p",
"routeId": "cmisc0ag6022c7qddrkn9wsn3",
"moleculeId": "b20ce5agers113md0yzkac50",
"parentId": "cmisc0ag7022h7qdd5k05pi8i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b20ce5agers113md0yzkac50",
"inchikey": "GSQBIOQCECCMOQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCN"
},
"children": []
}
]
},
{
"id": "cmisc0ag8022i7qdda86qomnw",
"routeId": "cmisc0ag6022c7qddrkn9wsn3",
"moleculeId": "zcd0imvl7zj8et3u56ly3j1d",
"parentId": "cmisc0ag7022g7qddfo2axmr4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zcd0imvl7zj8et3u56ly3j1d",
"inchikey": "MLIREBYILWEBDM-UHFFFAOYSA-N",
"smiles": "N#CCC(=O)O"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0ag7022f7qdd1md58t3z",
"routeId": "cmisc0ag6022c7qddrkn9wsn3",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc0ag7022d7qdd48zxgab7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
}
]
}
}