Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)CC(=O)Nc1cnc(Nc2cnc(C#N)cn2)cc1OCC1CCNCC1
InChiKey
XZWYXBPMIPCKRO-UHFFFAOYSA-N
Route Content Hash
d54514d19c6e45d4fcb37e6b6e9d6d36867e843c111e454b76bd0b9872136da1
Route Signature
0b9ebe9df32810a8a8fb53b5007cb94cd52d471324ee6fed26f78fdf2dbd12ef
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00f502xs19dddbccvpr9",
"signature": "0b9ebe9df32810a8a8fb53b5007cb94cd52d471324ee6fed26f78fdf2dbd12ef",
"contentHash": "d54514d19c6e45d4fcb37e6b6e9d6d36867e843c111e454b76bd0b9872136da1",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00f502xr19ddjqt8l0cr",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-04544",
"moleculeId": "jd3a6jdiymyr4igdr9ndy5pl",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jd3a6jdiymyr4igdr9ndy5pl",
"inchikey": "XZWYXBPMIPCKRO-UHFFFAOYSA-N",
"smiles": "CN(C)CC(=O)Nc1cnc(Nc2cnc(C#N)cn2)cc1OCC1CCNCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00f502xt19dd04p24yp8",
"routeId": "cmisc00f502xs19dddbccvpr9",
"moleculeId": "jd3a6jdiymyr4igdr9ndy5pl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120040967A1;1457;1180890\",\"rsmi\":\"CC(C)(C)OC(=O)[N:15]1[CH2:14][CH2:13][CH:12]([CH2:11][O:10][c:9]2[c:8]([NH:7][C:5]([CH2:4][N:2]([CH3:1])[CH3:3])=[O:6])[cH:30][n:29][c:19]([NH:20][c:21]3[n:22][cH:23][c:24]([C:25]#[N:26])[n:27][cH:28]3)[cH:18]2)[CH2:17][CH2:16]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][N:2]([CH3:3])[CH2:4][C:5](=[O:6])[NH:7][c:8]1[c:9]([O:10][CH2:11][CH:12]2[CH2:13][CH2:14][NH:15][CH2:16][CH2:17]2)[cH:18][c:19]([NH:20][c:21]2[n:22][cH:23][c:24]([C:25]#[N:26])[n:27][cH:28]2)[n:29][cH:30]1\"}",
"molecule": {
"id": "jd3a6jdiymyr4igdr9ndy5pl",
"inchikey": "XZWYXBPMIPCKRO-UHFFFAOYSA-N",
"smiles": "CN(C)CC(=O)Nc1cnc(Nc2cnc(C#N)cn2)cc1OCC1CCNCC1"
},
"children": [
{
"id": "cmisc00f602xu19ddpap9hg4e",
"routeId": "cmisc00f502xs19dddbccvpr9",
"moleculeId": "dd6q0odcwozwuigjmmfer8as",
"parentId": "cmisc00f502xt19dd04p24yp8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120040967A1;1454;1180889\",\"rsmi\":\"O[C:5]([CH2:4][N:2]([CH3:1])[CH3:3])=[O:6].[NH2:7][c:8]1[cH:9][n:10][c:11]([NH:12][c:13]2[n:14][cH:15][c:16]([C:17]#[N:18])[n:19][cH:20]2)[cH:21][c:22]1[O:23][CH2:24][CH:25]1[CH2:26][CH2:27][N:28]([C:29](=[O:30])[O:31][C:32]([CH3:33])([CH3:34])[CH3:35])[CH2:36][CH2:37]1>CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.O.On1nnc2ccccc21>[CH3:1][N:2]([CH3:3])[CH2:4][C:5](=[O:6])[NH:7][c:8]1[cH:9][n:10][c:11]([NH:12][c:13]2[n:14][cH:15][c:16]([C:17]#[N:18])[n:19][cH:20]2)[cH:21][c:22]1[O:23][CH2:24][CH:25]1[CH2:26][CH2:27][N:28]([C:29](=[O:30])[O:31][C:32]([CH3:33])([CH3:34])[CH3:35])[CH2:36][CH2:37]1\"}",
"molecule": {
"id": "dd6q0odcwozwuigjmmfer8as",
"inchikey": "NQROCICBOBFVMC-UHFFFAOYSA-N",
"smiles": "CN(C)CC(=O)Nc1cnc(Nc2cnc(C#N)cn2)cc1OCC1CCN(C(=O)OC(C)(C)C)CC1"
},
"children": [
{
"id": "cmisc00f602xv19ddydnyckjp",
"routeId": "cmisc00f502xs19dddbccvpr9",
"moleculeId": "i0qdj7yuqlhgxu0ewodwlxh1",
"parentId": "cmisc00f602xu19ddpap9hg4e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120040967A1;1448;1180888\",\"rsmi\":\"O=[N+:29]([O-])[c:28]1[c:14]([O:13][CH2:12][CH:11]2[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:31][CH2:30]2)[cH:15][c:16]([NH:17][c:18]2[n:19][cH:20][c:21]([C:22]#[N:23])[n:24][cH:25]2)[n:26][cH:27]1>CCO.Cl[Sn]Cl.O.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([CH2:12][O:13][c:14]2[cH:15][c:16]([NH:17][c:18]3[n:19][cH:20][c:21]([C:22]#[N:23])[n:24][cH:25]3)[n:26][cH:27][c:28]2[NH2:29])[CH2:30][CH2:31]1\"}",
"molecule": {
"id": "i0qdj7yuqlhgxu0ewodwlxh1",
"inchikey": "FZVPHAQWBDDMOL-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(COc2cc(Nc3cnc(C#N)cn3)ncc2N)CC1"
},
"children": [
{
"id": "cmisc00f602xx19ddmmlawva8",
"routeId": "cmisc00f502xs19dddbccvpr9",
"moleculeId": "vbt9c6r4ktnh6wgmz8o0r4r2",
"parentId": "cmisc00f602xv19ddydnyckjp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120040967A1;1445;1180887\",\"rsmi\":\"Br[c:16]1[cH:15][c:14]([O:13][CH2:12][CH:11]2[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:33][CH2:32]2)[c:28]([N+:29](=[O:30])[O-:31])[cH:27][n:26]1.[NH2:17][c:18]1[n:19][cH:20][c:21]([C:22]#[N:23])[n:24][cH:25]1>CC(=O)O.CC(=O)O.CC(C)(C)O.CN(C)C=O.Cc1ccccc1.[Na+].[Pd+2]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([CH2:12][O:13][c:14]2[cH:15][c:16]([NH:17][c:18]3[n:19][cH:20][c:21]([C:22]#[N:23])[n:24][cH:25]3)[n:26][cH:27][c:28]2[N+:29](=[O:30])[O-:31])[CH2:32][CH2:33]1\"}",
"molecule": {
"id": "vbt9c6r4ktnh6wgmz8o0r4r2",
"inchikey": "MUPJQNCYUZYQBS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(COc2cc(Nc3cnc(C#N)cn3)ncc2[N+](=O)[O-])CC1"
},
"children": [
{
"id": "cmisc00f602xy19dd4gm0oa5i",
"routeId": "cmisc00f502xs19dddbccvpr9",
"moleculeId": "j8ztigirm1gqf7pgablzu4y4",
"parentId": "cmisc00f602xx19ddmmlawva8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120040967A1;1442;1180886\",\"rsmi\":\"Cl[c:14]1[cH:15][c:16]([Br:17])[n:18][cH:19][c:20]1[N+:21](=[O:22])[O-:23].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([CH2:12][OH:13])[CH2:24][CH2:25]1>CCOCC.CN(C)C=O.[HH].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([CH2:12][O:13][c:14]2[cH:15][c:16]([Br:17])[n:18][cH:19][c:20]2[N+:21](=[O:22])[O-:23])[CH2:24][CH2:25]1\"}",
"molecule": {
"id": "j8ztigirm1gqf7pgablzu4y4",
"inchikey": "VXMQNHNWUQFPNM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(COc2cc(Br)ncc2[N+](=O)[O-])CC1"
},
"children": [
{
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"routeId": "cmisc00f502xs19dddbccvpr9",
"moleculeId": "oy2pqpkqiq9cb36a0og96pz0",
"parentId": "cmisc00f602xy19dd4gm0oa5i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "CTEDVGRUGMPBHE-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(CO)CC1"
},
"children": []
},
{
"id": "cmisc00f602y119ddtb5iclrj",
"routeId": "cmisc00f502xs19dddbccvpr9",
"moleculeId": "nozq5dp6xprs30h8a2g7km5p",
"parentId": "cmisc00f602xy19dd4gm0oa5i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nozq5dp6xprs30h8a2g7km5p",
"inchikey": "HJWNYVVSEUNNMO-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cnc(Br)cc1Cl"
},
"children": []
}
]
},
{
"id": "cmisc00f602xz19ddvuna1frr",
"routeId": "cmisc00f502xs19dddbccvpr9",
"moleculeId": "naew851000lz6cxg75ssj4vy",
"parentId": "cmisc00f602xx19ddmmlawva8",
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"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "naew851000lz6cxg75ssj4vy",
"inchikey": "VYANAPRTDDQFJY-UHFFFAOYSA-N",
"smiles": "N#Cc1cnc(N)cn1"
},
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}
]
}
]
},
{
"id": "cmisc00f602xw19ddk7hxgheb",
"routeId": "cmisc00f502xs19dddbccvpr9",
"moleculeId": "keoh2tto8yrx1m8xe6g509ye",
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"reactionHash": null,
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"molecule": {
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"inchikey": "FFDGPVCHZBVARC-UHFFFAOYSA-N",
"smiles": "CN(C)CC(=O)O"
},
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}
]
}
]
}
}