Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=[N+]([O-])c1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)C3)nc1
InChiKey
GODPLEVRIKBDCU-UHFFFAOYSA-N
Route Content Hash
353c880677a0ba3d8996f2d4e8999b2a339d50dae5a38aa42c7bb5194f246099
Route Signature
6ee3d5170281783fb4145a7e737193816ee3b1d4c443aeb3165da4d1b5a79aa3
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": "cmisc002x01l719ddma1n6li0",
"signature": "6ee3d5170281783fb4145a7e737193816ee3b1d4c443aeb3165da4d1b5a79aa3",
"contentHash": "353c880677a0ba3d8996f2d4e8999b2a339d50dae5a38aa42c7bb5194f246099",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cy300yqa8ddtj7go4cr",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01799",
"moleculeId": "mkvr1lywji5vtlt2lasc2iuv",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mkvr1lywji5vtlt2lasc2iuv",
"inchikey": "GODPLEVRIKBDCU-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)C3)nc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc002y01l819dd1znnmnru",
"routeId": "cmisc002x01l719ddma1n6li0",
"moleculeId": "mkvr1lywji5vtlt2lasc2iuv",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060241147A1;0188;400523\",\"rsmi\":\"Cl[c:7]1[n:6][cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:26][cH:25]1.[OH:8][c:9]1[cH:10][c:11]2[c:12]([cH:13][cH:14]1)[CH2:15][CH:16]([c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1)[CH2:23][CH2:24]2>CN(C)C=O.Cl.O.F.[K+]>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][n:6][c:7]([O:8][c:9]2[cH:10][c:11]3[c:12]([cH:13][cH:14]2)[CH2:15][CH:16]([c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[CH2:23][CH2:24]3)[cH:25][cH:26]1\"}",
"molecule": {
"id": "mkvr1lywji5vtlt2lasc2iuv",
"inchikey": "GODPLEVRIKBDCU-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)C3)nc1"
},
"children": [
{
"id": "cmisc002y01l919ddc89rhuib",
"routeId": "cmisc002x01l719ddma1n6li0",
"moleculeId": "s3nyvuiqgpnz4i7z7kwskdl6",
"parentId": "cmisc002y01l819dd1znnmnru",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s3nyvuiqgpnz4i7z7kwskdl6",
"inchikey": "BAZVFQBTJPBRTJ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Cl)nc1"
},
"children": []
},
{
"id": "cmisc002y01la19ddcib8o084",
"routeId": "cmisc002x01l719ddma1n6li0",
"moleculeId": "u2hgyp15c0469qoz62sde0sx",
"parentId": "cmisc002y01l819dd1znnmnru",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060241147A1;0187;400522\",\"rsmi\":\"O=[C:8]1[c:5]2[c:4]([cH:3][c:2]([OH:1])[cH:7][cH:6]2)[CH2:17][CH2:16][CH:9]1[c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1>CC[SiH](CC)CC.O=C(O)C(F)(F)F>[OH:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[CH2:8][CH:9]([c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1)[CH2:16][CH2:17]2\"}",
"molecule": {
"id": "u2hgyp15c0469qoz62sde0sx",
"inchikey": "UTVSNCZURCQGEV-UHFFFAOYSA-N",
"smiles": "Oc1ccc2c(c1)CCC(c1ccccc1)C2"
},
"children": [
{
"id": "cmisc002y01lb19dd8nupnkzs",
"routeId": "cmisc002x01l719ddma1n6li0",
"moleculeId": "gesbgdwn0i3wh8bv4dgwz3pz",
"parentId": "cmisc002y01la19ddcib8o084",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060241147A1;0186;400521\",\"rsmi\":\"C[O:7][c:6]1[cH:5][cH:4][c:3]2[c:9]([cH:8]1)[CH2:10][CH2:11][CH:12]([c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1)[C:2]2=[O:1]>Br.O>[O:1]=[C:2]1[c:3]2[cH:4][cH:5][c:6]([OH:7])[cH:8][c:9]2[CH2:10][CH2:11][CH:12]1[c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1\"}",
"molecule": {
"id": "gesbgdwn0i3wh8bv4dgwz3pz",
"inchikey": "QOWAWWLGBCNRSP-UHFFFAOYSA-N",
"smiles": "O=C1c2ccc(O)cc2CCC1c1ccccc1"
},
"children": [
{
"id": "cmisc002y01lc19ddhohfwxca",
"routeId": "cmisc002x01l719ddma1n6li0",
"moleculeId": "ahv1ksrrr4xkc0p228y37bpr",
"parentId": "cmisc002y01lb19dd8nupnkzs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060241147A1;0185;400520\",\"rsmi\":\"Br[c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:18]([cH:19]1)[CH2:17][CH2:16][CH2:9][C:7]2=[O:8]>CC(=O)O.CC(=O)O.CC(C)(C)O.Cc1ccccc1.Cl.[K+].N.[Pd+2].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:18]([cH:19]1)[CH2:17][CH2:16][CH:9]([c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1)[C:7]2=[O:8]\"}",
"molecule": {
"id": "ahv1ksrrr4xkc0p228y37bpr",
"inchikey": "XSTDIWNKASNIET-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(c1)CCC(c1ccccc1)C2=O"
},
"children": [
{
"id": "cmisc002z01ld19ddkowmnauv",
"routeId": "cmisc002x01l719ddma1n6li0",
"moleculeId": "c88wg7gqa952cnhhps3rro8s",
"parentId": "cmisc002y01lc19ddhohfwxca",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c88wg7gqa952cnhhps3rro8s",
"inchikey": "QARVLSVVCXYDNA-UHFFFAOYSA-N",
"smiles": "Brc1ccccc1"
},
"children": []
},
{
"id": "cmisc002z01le19dds7a1q7mr",
"routeId": "cmisc002x01l719ddma1n6li0",
"moleculeId": "fmuetvah6dede511rlqu251c",
"parentId": "cmisc002y01lc19ddhohfwxca",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fmuetvah6dede511rlqu251c",
"inchikey": "MNALUTYMBUBKNX-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(c1)CCCC2=O"
},
"children": []
}
]
}
]
}
]
}
]
}
}