Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)n1ccc2cc(Oc3ccnc(Nc4cccc(N)c4)n3)ccc21
InChiKey
QYYXNGRNBKDFKN-UHFFFAOYSA-N
Route Content Hash
d39c25371c5d563879cb54faf54495eb3dfdec340136cd5841e9047c74fb0e26
Route Signature
85d22d5c3ad61918658d1323e45de8db30084d0d889a6b8d09dffd6049767186
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": "cmisc002o01k819ddyapzmocc",
"signature": "85d22d5c3ad61918658d1323e45de8db30084d0d889a6b8d09dffd6049767186",
"contentHash": "d39c25371c5d563879cb54faf54495eb3dfdec340136cd5841e9047c74fb0e26",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cy100yha8ddogpmacla",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04204",
"moleculeId": "kx5j754n1zx6ycbde82td7yp",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "kx5j754n1zx6ycbde82td7yp",
"inchikey": "QYYXNGRNBKDFKN-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)n1ccc2cc(Oc3ccnc(Nc4cccc(N)c4)n3)ccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc002p01k919dd1evyalj5",
"routeId": "cmisc002o01k819ddyapzmocc",
"moleculeId": "kx5j754n1zx6ycbde82td7yp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090149467A1;0478;720496\",\"rsmi\":\"O=[N+:22]([O-])[c:21]1[cH:20][c:19]([NH:18][c:17]2[n:16][c:15]([O:14][c:13]3[cH:12][c:11]4[cH:10][cH:9][n:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[c:31]4[cH:30][cH:29]3)[cH:28][cH:27][n:26]2)[cH:25][cH:24][cH:23]1>CO.[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[n:8]1[cH:9][cH:10][c:11]2[cH:12][c:13]([O:14][c:15]3[n:16][c:17]([NH:18][c:19]4[cH:20][c:21]([NH2:22])[cH:23][cH:24][cH:25]4)[n:26][cH:27][cH:28]3)[cH:29][cH:30][c:31]12\"}",
"molecule": {
"id": "kx5j754n1zx6ycbde82td7yp",
"inchikey": "QYYXNGRNBKDFKN-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)n1ccc2cc(Oc3ccnc(Nc4cccc(N)c4)n3)ccc21"
},
"children": [
{
"id": "cmisc002p01ka19ddajfaam2p",
"routeId": "cmisc002o01k819ddyapzmocc",
"moleculeId": "etfnj44y4sorrrb02da2fc8k",
"parentId": "cmisc002p01k919dd1evyalj5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090149467A1;0477;720495\",\"rsmi\":\"Cl[c:17]1[n:16][c:15]([O:14][c:13]2[cH:12][c:11]3[cH:10][cH:9][n:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[c:33]3[cH:32][cH:31]2)[cH:30][cH:29][n:28]1.[NH2:18][c:19]1[cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26][cH:27]1>C1COCCO1.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(O)O.[Cs+].[Cs+].[Pd].[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[n:8]1[cH:9][cH:10][c:11]2[cH:12][c:13]([O:14][c:15]3[n:16][c:17]([NH:18][c:19]4[cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26][cH:27]4)[n:28][cH:29][cH:30]3)[cH:31][cH:32][c:33]12\"}",
"molecule": {
"id": "etfnj44y4sorrrb02da2fc8k",
"inchikey": "PIXXQEOWUAUOAQ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)n1ccc2cc(Oc3ccnc(Nc4cccc([N+](=O)[O-])c4)n3)ccc21"
},
"children": [
{
"id": "cmisc002q01kb19ddbbodrt60",
"routeId": "cmisc002o01k819ddyapzmocc",
"moleculeId": "gnow7lm2h1hzi619kr34oodf",
"parentId": "cmisc002p01ka19ddajfaam2p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090149467A1;0476;720494\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[nH:8]1[cH:9][cH:10][c:11]2[cH:12][c:13]([O:14][c:15]3[n:16][c:17]([Cl:18])[n:19][cH:20][cH:21]3)[cH:22][cH:23][c:24]12>CCN(CC)CC.CN(C)c1ccncc1.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[n:8]1[cH:9][cH:10][c:11]2[cH:12][c:13]([O:14][c:15]3[n:16][c:17]([Cl:18])[n:19][cH:20][cH:21]3)[cH:22][cH:23][c:24]12\"}",
"molecule": {
"id": "gnow7lm2h1hzi619kr34oodf",
"inchikey": "YWKRVLOFEVZWIR-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)n1ccc2cc(Oc3ccnc(Cl)n3)ccc21"
},
"children": [
{
"id": "cmisc002q01kd19ddppwe2j03",
"routeId": "cmisc002o01k819ddyapzmocc",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisc002q01kb19ddbbodrt60",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc002q01ke19dd8gme8du7",
"routeId": "cmisc002o01k819ddyapzmocc",
"moleculeId": "cwcc914oesxalzo95l8kowaq",
"parentId": "cmisc002q01kb19ddbbodrt60",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090149467A1;0475;720493\",\"rsmi\":\"Cl[c:6]1[cH:5][cH:4][n:3][c:2]([Cl:1])[n:17]1.[OH:7][c:8]1[cH:9][cH:10][c:11]2[nH:12][cH:13][cH:14][c:15]2[cH:16]1>CCOC(C)=O.CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[Cl:1][c:2]1[n:3][cH:4][cH:5][c:6]([O:7][c:8]2[cH:9][cH:10][c:11]3[nH:12][cH:13][cH:14][c:15]3[cH:16]2)[n:17]1\"}",
"molecule": {
"id": "cwcc914oesxalzo95l8kowaq",
"inchikey": "OWBJBDFVKKNCFD-UHFFFAOYSA-N",
"smiles": "Clc1nccc(Oc2ccc3[nH]ccc3c2)n1"
},
"children": [
{
"id": "cmisc002q01kf19ddjgzgkp4f",
"routeId": "cmisc002o01k819ddyapzmocc",
"moleculeId": "qjtwukkrny5wal6i480tkaj9",
"parentId": "cmisc002q01ke19dd8gme8du7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qjtwukkrny5wal6i480tkaj9",
"inchikey": "BTTNYQZNBZNDOR-UHFFFAOYSA-N",
"smiles": "Clc1ccnc(Cl)n1"
},
"children": []
},
{
"id": "cmisc002q01kg19ddaiz9bdu0",
"routeId": "cmisc002o01k819ddyapzmocc",
"moleculeId": "jpq80o39093pppeqozhpcj97",
"parentId": "cmisc002q01ke19dd8gme8du7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jpq80o39093pppeqozhpcj97",
"inchikey": "LMIQERWZRIFWNZ-UHFFFAOYSA-N",
"smiles": "Oc1ccc2[nH]ccc2c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc002q01kc19ddzu4s0jaq",
"routeId": "cmisc002o01k819ddyapzmocc",
"moleculeId": "svmjxyqau8ckj9xpqjmp2p7p",
"parentId": "cmisc002p01ka19ddajfaam2p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "svmjxyqau8ckj9xpqjmp2p7p",
"inchikey": "XJCVRTZCHMZPBD-UHFFFAOYSA-N",
"smiles": "Nc1cccc([N+](=O)[O-])c1"
},
"children": []
}
]
}
]
}
}