Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)c(F)c1)C(=O)O
InChiKey
FYJKTKOGUGCFQI-UHFFFAOYSA-N
Route Content Hash
c378b80385dbc1005524e7748fc10a56ad461bc3597f16b28f0b4dc5436a7a9c
Route Signature
259c81d524da05076dd2b6f4cc58ac2d5e6905cce90db5d059106a85cd8e9bf8
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": "cmisbzwwx00w5zfddhd3u8d2o",
"signature": "259c81d524da05076dd2b6f4cc58ac2d5e6905cce90db5d059106a85cd8e9bf8",
"contentHash": "c378b80385dbc1005524e7748fc10a56ad461bc3597f16b28f0b4dc5436a7a9c",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisbzwwx00w4zfddwpq0yo2c",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-03701",
"moleculeId": "hsaxewy1ihv7r0q2j9vsf40k",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "hsaxewy1ihv7r0q2j9vsf40k",
"inchikey": "FYJKTKOGUGCFQI-UHFFFAOYSA-N",
"smiles": "CC(Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)c(F)c1)C(=O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwwy00w6zfddjeeiaz1h",
"routeId": "cmisbzwwx00w5zfddhd3u8d2o",
"moleculeId": "hsaxewy1ihv7r0q2j9vsf40k",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070161681A1;0697;473683\",\"rsmi\":\"CC(C)(C)[O:33][C:31]([CH:2]([CH3:1])[O:3][c:4]1[cH:5][c:6]([F:7])[c:8]([CH2:9][NH:10][C:11](=[O:12])[c:13]2[cH:14][cH:15][cH:16][n:17][c:18]2[O:19][c:20]2[cH:21][c:22]3[n:23][o:24][n:25][c:26]3[cH:27][cH:28]2)[cH:29][cH:30]1)=[O:32]>O=CO>[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([F:7])[c:8]([CH2:9][NH:10][C:11](=[O:12])[c:13]2[cH:14][cH:15][cH:16][n:17][c:18]2[O:19][c:20]2[cH:21][c:22]3[n:23][o:24][n:25][c:26]3[cH:27][cH:28]2)[cH:29][cH:30]1)[C:31](=[O:32])[OH:33]\"}",
"molecule": {
"id": "hsaxewy1ihv7r0q2j9vsf40k",
"inchikey": "FYJKTKOGUGCFQI-UHFFFAOYSA-N",
"smiles": "CC(Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)c(F)c1)C(=O)O"
},
"children": [
{
"id": "cmisbzwwy00w7zfddp7ia1smb",
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"moleculeId": "w3nnr3bx8ib9il6hn2fumnm3",
"parentId": "cmisbzwwy00w6zfddjeeiaz1h",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070161681A1;0638;473668\",\"rsmi\":\"O[C:11](=[O:12])[c:13]1[cH:14][cH:15][cH:16][n:17][c:18]1[O:19][c:20]1[cH:21][c:22]2[n:23][o:24][n:25][c:26]2[cH:27][cH:28]1.[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([F:7])[c:8]([CH2:9][NH2:10])[cH:29][cH:30]1)[C:31](=[O:32])[O:33][C:34]([CH3:35])([CH3:36])[CH3:37]>COC(=O)COc1ccc(CN)c(F)c1.O=C(O)c1cccnc1Oc1ccc2c(c1)OCO2>[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([F:7])[c:8]([CH2:9][NH:10][C:11](=[O:12])[c:13]2[cH:14][cH:15][cH:16][n:17][c:18]2[O:19][c:20]2[cH:21][c:22]3[n:23][o:24][n:25][c:26]3[cH:27][cH:28]2)[cH:29][cH:30]1)[C:31](=[O:32])[O:33][C:34]([CH3:35])([CH3:36])[CH3:37]\"}",
"molecule": {
"id": "w3nnr3bx8ib9il6hn2fumnm3",
"inchikey": "HRPFDOKYHSVTJK-UHFFFAOYSA-N",
"smiles": "CC(Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)c(F)c1)C(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisbzwwy00w8zfdd8ghpsnwb",
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"moleculeId": "adnustordhwny01uts07wmea",
"parentId": "cmisbzwwy00w7zfddp7ia1smb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070161681A1;0602;473661\",\"rsmi\":\"[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([F:7])[c:8]([C:9]#[N:10])[cH:11][cH:12]1)[C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19]>CO.[H][H].O.O.[Pd+2]>[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([F:7])[c:8]([CH2:9][NH2:10])[cH:11][cH:12]1)[C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19]\"}",
"molecule": {
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"inchikey": "GPLAMASJBWSILU-UHFFFAOYSA-N",
"smiles": "CC(Oc1ccc(CN)c(F)c1)C(=O)OC(C)(C)C"
},
"children": [
{
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"moleculeId": "q8snkdsdz7qwmssvf1a2uftk",
"parentId": "cmisbzwwy00w8zfdd8ghpsnwb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070161681A1;0599;473660\",\"rsmi\":\"Br[CH:2]([CH3:1])[C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19].[OH:3][c:4]1[cH:5][c:6]([F:7])[c:8]([C:9]#[N:10])[cH:11][cH:12]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([F:7])[c:8]([C:9]#[N:10])[cH:11][cH:12]1)[C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19]\"}",
"molecule": {
"id": "q8snkdsdz7qwmssvf1a2uftk",
"inchikey": "ZZVXWQVPLDTRAY-UHFFFAOYSA-N",
"smiles": "CC(Oc1ccc(C#N)c(F)c1)C(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisbzwwz00wczfddj8q4sync",
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"moleculeId": "rqg62cwwqwi6vd78hqmvtgae",
"parentId": "cmisbzwwy00wazfddbq4wcxf0",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "rqg62cwwqwi6vd78hqmvtgae",
"inchikey": "CVAWKJKISIPBOD-UHFFFAOYSA-N",
"smiles": "CC(Br)C(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisbzwwz00wdzfdddt9yqwal",
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"moleculeId": "wev3h7p2yurq91qif2owgeln",
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"isLeaf": true,
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"molecule": {
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"inchikey": "REIVHYDACHXPNH-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(O)cc1F"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzwwy00w9zfdd5zottf8u",
"routeId": "cmisbzwwx00w5zfddhd3u8d2o",
"moleculeId": "miuu4pto206xq1iqw2mlt7uq",
"parentId": "cmisbzwwy00w7zfddp7ia1smb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070161681A1;0574;473653\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[c:5]([O:6][c:7]2[cH:8][c:9]3[n:10][o:11][n:12][c:13]3[cH:14][cH:15]2)[n:16][cH:17][cH:18][cH:19]1>C1CCOC1.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([O:6][c:7]2[cH:8][c:9]3[n:10][o:11][n:12][c:13]3[cH:14][cH:15]2)[n:16][cH:17][cH:18][cH:19]1\"}",
"molecule": {
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"inchikey": "PHWWRHJCMXOENH-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cccnc1Oc1ccc2nonc2c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20070161681A1;0570;473652\",\"rsmi\":\"Cl[c:7]1[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:21][cH:20][cH:19][n:18]1.[OH:8][c:9]1[cH:10][c:11]2[n:12][o:13][n:14][c:15]2[cH:16][cH:17]1>CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([O:8][c:9]2[cH:10][c:11]3[n:12][o:13][n:14][c:15]3[cH:16][cH:17]2)[n:18][cH:19][cH:20][cH:21]1\"}",
"molecule": {
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{
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]
}
]
}
]
}
}