Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2cnccn2)=NC1c1ccc(F)cc1Cl
InChiKey
JKUPDHLFBWRKPT-UHFFFAOYSA-N
Route Content Hash
1df241ab4b0597653d615e70ed9641fd4ebf3b23d2400e7f0207c505a0d84148
Route Signature
ee90d136b07a517c9c991cee001e140e4ab8562dbaf5887aaae7021b7b141e8e
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzu100o919ddgrtc5rkr",
"signature": "ee90d136b07a517c9c991cee001e140e4ab8562dbaf5887aaae7021b7b141e8e",
"contentHash": "1df241ab4b0597653d615e70ed9641fd4ebf3b23d2400e7f0207c505a0d84148",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0ct100f9a8dd8xuofrjf",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05322",
"moleculeId": "w0y5eukiej2xnwm1k6nf38qn",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "w0y5eukiej2xnwm1k6nf38qn",
"inchikey": "JKUPDHLFBWRKPT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2cnccn2)=NC1c1ccc(F)cc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzu200oa19ddj86q7mr3",
"routeId": "cmisbzzu100o919ddgrtc5rkr",
"moleculeId": "w0y5eukiej2xnwm1k6nf38qn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150152096A1;1028;1697862\",\"rsmi\":\"Br[CH2:8][C:7]1=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH:27]([c:28]2[c:29]([Cl:30])[cH:31][c:32]([F:33])[cH:34][cH:35]2)[N:26]=[C:19]([c:20]2[n:21][cH:22][cH:23][n:24][cH:25]2)[NH:18]1.[NH:9]1[CH2:10][CH2:11][O:12][CH2:13][CH:14]1[C:15](=[O:16])[OH:17]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([CH2:8][N:9]2[CH2:10][CH2:11][O:12][CH2:13][CH:14]2[C:15](=[O:16])[OH:17])[NH:18][C:19]([c:20]2[n:21][cH:22][cH:23][n:24][cH:25]2)=[N:26][CH:27]1[c:28]1[c:29]([Cl:30])[cH:31][c:32]([F:33])[cH:34][cH:35]1\"}",
"molecule": {
"id": "w0y5eukiej2xnwm1k6nf38qn",
"inchikey": "JKUPDHLFBWRKPT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2cnccn2)=NC1c1ccc(F)cc1Cl"
},
"children": [
{
"id": "cmisbzzu200ob19dds0e41f36",
"routeId": "cmisbzzu100o919ddgrtc5rkr",
"moleculeId": "l5lpnnaxjjd0cdqd8ams64ci",
"parentId": "cmisbzzu200oa19ddj86q7mr3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150152096A1;1025;1697861\",\"rsmi\":\"O=C1CCC(=O)N1[Br:9].[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([CH3:8])[NH:10][C:11]([c:12]2[n:13][cH:14][cH:15][n:16][cH:17]2)=[N:18][CH:19]1[c:20]1[c:21]([Cl:22])[cH:23][c:24]([F:25])[cH:26][cH:27]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([CH2:8][Br:9])[NH:10][C:11]([c:12]2[n:13][cH:14][cH:15][n:16][cH:17]2)=[N:18][CH:19]1[c:20]1[c:21]([Cl:22])[cH:23][c:24]([F:25])[cH:26][cH:27]1\"}",
"molecule": {
"id": "l5lpnnaxjjd0cdqd8ams64ci",
"inchikey": "XYDHLRZJMUYUNE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1=C(CBr)NC(c2cnccn2)=NC1c1ccc(F)cc1Cl"
},
"children": [
{
"id": "cmisbzzu200od19dddnjgtkg8",
"routeId": "cmisbzzu100o919ddgrtc5rkr",
"moleculeId": "xml083npptmni1t0r3ukdikc",
"parentId": "cmisbzzu200ob19dds0e41f36",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150152096A1;1022;1697860\",\"rsmi\":\"O=[C:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH3:8].O=[CH:18][c:19]1[c:20]([Cl:21])[cH:22][c:23]([F:24])[cH:25][cH:26]1.[NH2:9][C:10]([c:11]1[n:12][cH:13][cH:14][n:15][cH:16]1)=[NH:17]>Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([CH3:8])[NH:9][C:10]([c:11]2[n:12][cH:13][cH:14][n:15][cH:16]2)=[N:17][CH:18]1[c:19]1[c:20]([Cl:21])[cH:22][c:23]([F:24])[cH:25][cH:26]1\"}",
"molecule": {
"id": "xml083npptmni1t0r3ukdikc",
"inchikey": "JHYBXGXGXWYKKX-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1=C(C)NC(c2cnccn2)=NC1c1ccc(F)cc1Cl"
},
"children": [
{
"id": "cmisbzzu200of19ddw34ia8hs",
"routeId": "cmisbzzu100o919ddgrtc5rkr",
"moleculeId": "p7aj2ynod8c31w1ji6wlw8is",
"parentId": "cmisbzzu200od19dddnjgtkg8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p7aj2ynod8c31w1ji6wlw8is",
"inchikey": "XYIBRDXRRQCHLP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(C)=O"
},
"children": []
},
{
"id": "cmisbzzu200og19ddv6aogw65",
"routeId": "cmisbzzu100o919ddgrtc5rkr",
"moleculeId": "t9y487bv5ze2n07n2iamjrft",
"parentId": "cmisbzzu200od19dddnjgtkg8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "t9y487bv5ze2n07n2iamjrft",
"inchikey": "CEEVRMDYKKNRAW-UHFFFAOYSA-N",
"smiles": "N=C(N)c1cnccn1"
},
"children": []
},
{
"id": "cmisbzzu200oh19ddkgz8ky45",
"routeId": "cmisbzzu100o919ddgrtc5rkr",
"moleculeId": "uhlzde57wxup4az65g11pb95",
"parentId": "cmisbzzu200od19dddnjgtkg8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uhlzde57wxup4az65g11pb95",
"inchikey": "KMQWNQKESAHDKD-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(F)cc1Cl"
},
"children": []
}
]
},
{
"id": "cmisbzzu200oe19ddwfyld8qg",
"routeId": "cmisbzzu100o919ddgrtc5rkr",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisbzzu200ob19dds0e41f36",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
},
{
"id": "cmisbzzu200oc19ddmtft8h6n",
"routeId": "cmisbzzu100o919ddgrtc5rkr",
"moleculeId": "ydue8bo732ci2wqx662qsbop",
"parentId": "cmisbzzu200oa19ddj86q7mr3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ydue8bo732ci2wqx662qsbop",
"inchikey": "JUNOWSHJELIDQP-UHFFFAOYSA-N",
"smiles": "O=C(O)C1COCCN1"
},
"children": []
}
]
}
}