Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)CN(CCCOc2ccc(Cl)cc2C(N)=O)CCC1(O)Cc1ccc(Cl)cc1
InChiKey
OHADQSPORRHJRS-UHFFFAOYSA-N
Route Content Hash
dff4f58888db7e9cc204f7e937f39b9475161c1ae79ceb2633a54909b859a9b0
Route Signature
7e6d5b76cd383bac87fd96177246216572d45aaaecbf83293f277fc4f57ff09c
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwx500x9zfddxjfxf2wf",
"signature": "7e6d5b76cd383bac87fd96177246216572d45aaaecbf83293f277fc4f57ff09c",
"contentHash": "dff4f58888db7e9cc204f7e937f39b9475161c1ae79ceb2633a54909b859a9b0",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc0fw3013gboddjknw1dj6",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-01678",
"moleculeId": "ecqq1h6dxpr8dzo1cqocewxj",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ecqq1h6dxpr8dzo1cqocewxj",
"inchikey": "OHADQSPORRHJRS-UHFFFAOYSA-N",
"smiles": "CC1(C)CN(CCCOc2ccc(Cl)cc2C(N)=O)CCC1(O)Cc1ccc(Cl)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwx600xazfddom7ey35i",
"routeId": "cmisbzwx500x9zfddxjfxf2wf",
"moleculeId": "ecqq1h6dxpr8dzo1cqocewxj",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100168080A1;0648;905413\",\"rsmi\":\"CO[C:12]([c:11]1[c:10]([O:9][CH2:8][CH2:7][CH2:6][N:5]2[CH2:4][C:2]([CH3:1])([CH3:3])[C:22]([OH:23])([CH2:24][c:25]3[cH:26][cH:27][c:28]([Cl:29])[cH:30][cH:31]3)[CH2:21][CH2:20]2)[cH:19][cH:18][c:16]([Cl:17])[cH:15]1)=[O:14].[NH3:13]>CO>[CH3:1][C:2]1([CH3:3])[CH2:4][N:5]([CH2:6][CH2:7][CH2:8][O:9][c:10]2[c:11]([C:12]([NH2:13])=[O:14])[cH:15][c:16]([Cl:17])[cH:18][cH:19]2)[CH2:20][CH2:21][C:22]1([OH:23])[CH2:24][c:25]1[cH:26][cH:27][c:28]([Cl:29])[cH:30][cH:31]1\"}",
"molecule": {
"id": "ecqq1h6dxpr8dzo1cqocewxj",
"inchikey": "OHADQSPORRHJRS-UHFFFAOYSA-N",
"smiles": "CC1(C)CN(CCCOc2ccc(Cl)cc2C(N)=O)CCC1(O)Cc1ccc(Cl)cc1"
},
"children": [
{
"id": "cmisbzwx600xbzfddt1mw75ol",
"routeId": "cmisbzwx500x9zfddxjfxf2wf",
"moleculeId": "ew2k0xfhchiyrs06h4trk5sz",
"parentId": "cmisbzwx600xazfddom7ey35i",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100168080A1;0645;905411\",\"rsmi\":\"Br[CH2:10][CH2:9][CH2:8][O:7][c:6]1[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:32][c:30]([Cl:31])[cH:29][cH:28]1.[NH:11]1[CH2:12][CH2:13][C:14]([OH:15])([CH2:16][c:17]2[cH:18][cH:19][c:20]([Cl:21])[cH:22][cH:23]2)[C:24]([CH3:25])([CH3:26])[CH2:27]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([O:7][CH2:8][CH2:9][CH2:10][N:11]2[CH2:12][CH2:13][C:14]([OH:15])([CH2:16][c:17]3[cH:18][cH:19][c:20]([Cl:21])[cH:22][cH:23]3)[C:24]([CH3:25])([CH3:26])[CH2:27]2)[cH:28][cH:29][c:30]([Cl:31])[cH:32]1\"}",
"molecule": {
"id": "ew2k0xfhchiyrs06h4trk5sz",
"inchikey": "PBXFVAXVWGOLMA-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cl)ccc1OCCCN1CCC(O)(Cc2ccc(Cl)cc2)C(C)(C)C1"
},
"children": [
{
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"routeId": "cmisbzwx500x9zfddxjfxf2wf",
"moleculeId": "q4fw9stpihcvx9c06g0wzcxs",
"parentId": "cmisbzwx600xbzfddt1mw75ol",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100168080A1;0567;905386\",\"rsmi\":\"CC(C)(C)OC(=O)[N:5]1[CH2:4][C:2]([CH3:1])([CH3:3])[C:8]([OH:9])([CH2:10][c:11]2[cH:12][cH:13][c:14]([Cl:15])[cH:16][cH:17]2)[CH2:7][CH2:6]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][C:2]1([CH3:3])[CH2:4][NH:5][CH2:6][CH2:7][C:8]1([OH:9])[CH2:10][c:11]1[cH:12][cH:13][c:14]([Cl:15])[cH:16][cH:17]1\"}",
"molecule": {
"id": "q4fw9stpihcvx9c06g0wzcxs",
"inchikey": "NUUMJZMDCXPUBV-UHFFFAOYSA-N",
"smiles": "CC1(C)CNCCC1(O)Cc1ccc(Cl)cc1"
},
"children": [
{
"id": "cmisbzwx700xfzfdd82a3mvoh",
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"parentId": "cmisbzwx700xdzfddtl3btg8y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100168080A1;0566;905385\",\"rsmi\":\"Br[CH2:13][c:14]1[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11](=[O:12])[C:21]([CH3:22])([CH3:23])[CH2:24]1>C1CCOC1.CCOCC.Cl.N>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([OH:12])([CH2:13][c:14]2[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]2)[C:21]([CH3:22])([CH3:23])[CH2:24]1\"}",
"molecule": {
"id": "lgr7jc4l35u4ex7wicjk7hon",
"inchikey": "XCKMBTVTEXLKOS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(O)(Cc2ccc(Cl)cc2)C(C)(C)C1"
},
"children": [
{
"id": "cmisbzwx700xizfddyrd3w18i",
"routeId": "cmisbzwx500x9zfddxjfxf2wf",
"moleculeId": "d4zviiqq63ngkua6bgap3bpi",
"parentId": "cmisbzwx700xfzfdd82a3mvoh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "d4zviiqq63ngkua6bgap3bpi",
"inchikey": "MXCAGVCUIHYAGH-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(=O)C(C)(C)C1"
},
"children": []
},
{
"id": "cmisbzwx700xjzfddffeykwh6",
"routeId": "cmisbzwx500x9zfddxjfxf2wf",
"moleculeId": "yb4adfts3lhles5xegelorq6",
"parentId": "cmisbzwx700xfzfdd82a3mvoh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "KQNBRMUBPRGXSL-UHFFFAOYSA-N",
"smiles": "Clc1ccc(CBr)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzwx700xezfddsqw6gi5p",
"routeId": "cmisbzwx500x9zfddxjfxf2wf",
"moleculeId": "ruggx08itoimdslzj5tsml9l",
"parentId": "cmisbzwx600xbzfddt1mw75ol",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100168080A1;0644;905410\",\"rsmi\":\"O[c:16]1[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:6][cH:12][cH:13][c:14]1[Cl:15].[OH:7][CH2:8][CH2:9][CH2:10][Br:11]>C1CCOC1.CC(C)OC(=O)/N=N/C(=O)OC(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([O:7][CH2:8][CH2:9][CH2:10][Br:11])[cH:12][cH:13][c:14]([Cl:15])[cH:16]1\"}",
"molecule": {
"id": "ruggx08itoimdslzj5tsml9l",
"inchikey": "IRYADPLSERFDCW-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cl)ccc1OCCCBr"
},
"children": [
{
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"parentId": "cmisbzwx700xezfddsqw6gi5p",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "MVXSDDGVZSEOIS-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(Cl)c1O"
},
"children": []
},
{
"id": "cmisbzwx700xhzfdd97pfjsm0",
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"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "RQFUZUMFPRMVDX-UHFFFAOYSA-N",
"smiles": "OCCCBr"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzwx700xczfddkurrc0ds",
"routeId": "cmisbzwx500x9zfddxjfxf2wf",
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"parentId": "cmisbzwx600xazfddom7ey35i",
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"metadata": null,
"molecule": {
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"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
}
}