Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H](N)[C@H](O)c1ccc(OCc2ccccc2)c(NS(C)(=O)=O)c1
InChiKey
WEEAPKOEDWMKEO-SJCJKPOMSA-N
Route Content Hash
00c0fef10c035c38e836b62b3054c2b8750f69fd99852e427152ee1a83fbb5f2
Route Signature
82c39695c362926d052fb0c4b0456bd69a860c2b7d3cd8fe8976f20940154f75
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0au603kp7qdd61e3nong",
"signature": "82c39695c362926d052fb0c4b0456bd69a860c2b7d3cd8fe8976f20940154f75",
"contentHash": "00c0fef10c035c38e836b62b3054c2b8750f69fd99852e427152ee1a83fbb5f2",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0au603ko7qddb8tei1i2",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00547",
"moleculeId": "dru89hnyxm6g01kjw85hoakx",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "dru89hnyxm6g01kjw85hoakx",
"inchikey": "WEEAPKOEDWMKEO-SJCJKPOMSA-N",
"smiles": "C[C@H](N)[C@H](O)c1ccc(OCc2ccccc2)c(NS(C)(=O)=O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0au703kq7qddwjxij892",
"routeId": "cmisc0au603kp7qdd61e3nong",
"moleculeId": "dru89hnyxm6g01kjw85hoakx",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070078184A1;0232;447211\",\"rsmi\":\"O=C(C(F)(F)F)[NH:3][C@@H:2]([CH3:1])[C@H:4]([OH:5])[c:6]1[cH:7][c:8]([NH:9][S:10]([CH3:11])(=[O:12])=[O:13])[c:14]([O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[cH:23][cH:24]1>CO.Cl.[Na+].O>[CH3:1][C@H:2]([NH2:3])[C@H:4]([OH:5])[c:6]1[cH:7][c:8]([NH:9][S:10]([CH3:11])(=[O:12])=[O:13])[c:14]([O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[cH:23][cH:24]1\"}",
"molecule": {
"id": "dru89hnyxm6g01kjw85hoakx",
"inchikey": "WEEAPKOEDWMKEO-SJCJKPOMSA-N",
"smiles": "C[C@H](N)[C@H](O)c1ccc(OCc2ccccc2)c(NS(C)(=O)=O)c1"
},
"children": [
{
"id": "cmisc0au703kr7qdd62iyymbo",
"routeId": "cmisc0au603kp7qdd61e3nong",
"moleculeId": "efu0q0enklfwoe4v7akk07y2",
"parentId": "cmisc0au703kq7qddwjxij892",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070078184A1;0230;447210\",\"rsmi\":\"Cl[S:16]([CH3:17])(=[O:18])=[O:19].[CH3:1][C@H:2]([NH:3][C:4](=[O:5])[C:6]([F:7])([F:8])[F:9])[C@H:10]([OH:11])[c:12]1[cH:13][c:14]([NH2:15])[c:20]([O:21][CH2:22][c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[cH:29][cH:30]1>CCOC(C)=O.O.c1ccncc1>[CH3:1][C@H:2]([NH:3][C:4](=[O:5])[C:6]([F:7])([F:8])[F:9])[C@H:10]([OH:11])[c:12]1[cH:13][c:14]([NH:15][S:16]([CH3:17])(=[O:18])=[O:19])[c:20]([O:21][CH2:22][c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[cH:29][cH:30]1\"}",
"molecule": {
"id": "efu0q0enklfwoe4v7akk07y2",
"inchikey": "UBEWMOHHEGJTRS-SJCJKPOMSA-N",
"smiles": "C[C@H](NC(=O)C(F)(F)F)[C@H](O)c1ccc(OCc2ccccc2)c(NS(C)(=O)=O)c1"
},
"children": [
{
"id": "cmisc0au703ks7qddnvn30lsd",
"routeId": "cmisc0au603kp7qdd61e3nong",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc0au703kr7qdd62iyymbo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc0au703kt7qdd9b06i15b",
"routeId": "cmisc0au603kp7qdd61e3nong",
"moleculeId": "i9pjgrnemuu87a7qlfofubw2",
"parentId": "cmisc0au703kr7qdd62iyymbo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070078184A1;0228;447209\",\"rsmi\":\"O=[N+:15]([O-])[c:14]1[cH:13][c:12]([C@H:10]([C@H:2]([CH3:1])[NH:3][C:4](=[O:5])[C:6]([F:7])([F:8])[F:9])[OH:11])[cH:26][cH:25][c:16]1[O:17][CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1>CCO.O.Cl.N.[Zn]>[CH3:1][C@H:2]([NH:3][C:4](=[O:5])[C:6]([F:7])([F:8])[F:9])[C@H:10]([OH:11])[c:12]1[cH:13][c:14]([NH2:15])[c:16]([O:17][CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25][cH:26]1\"}",
"molecule": {
"id": "i9pjgrnemuu87a7qlfofubw2",
"inchikey": "CUDBXGNHGBSBLH-ZBEGNZNMSA-N",
"smiles": "C[C@H](NC(=O)C(F)(F)F)[C@H](O)c1ccc(OCc2ccccc2)c(N)c1"
},
"children": [
{
"id": "cmisc0au703ku7qddz43ajxv5",
"routeId": "cmisc0au603kp7qdd61e3nong",
"moleculeId": "kg0ybb9lh78hyuwcsdvelyi5",
"parentId": "cmisc0au703kt7qdd9b06i15b",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070078184A1;0226;447208\",\"rsmi\":\"Br[CH2:20][c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1.[CH3:1][C@H:2]([NH:3][C:4](=[O:5])[C:6]([F:7])([F:8])[F:9])[C@H:10]([OH:11])[c:12]1[cH:13][c:14]([N+:15](=[O:16])[O-:17])[c:18]([OH:19])[cH:27][cH:28]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][C@H:2]([NH:3][C:4](=[O:5])[C:6]([F:7])([F:8])[F:9])[C@H:10]([OH:11])[c:12]1[cH:13][c:14]([N+:15](=[O:16])[O-:17])[c:18]([O:19][CH2:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:27][cH:28]1\"}",
"molecule": {
"id": "kg0ybb9lh78hyuwcsdvelyi5",
"inchikey": "KYTCFIAWGVQJJG-ZBEGNZNMSA-N",
"smiles": "C[C@H](NC(=O)C(F)(F)F)[C@H](O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisc0au803kv7qdd59xgck9n",
"routeId": "cmisc0au603kp7qdd61e3nong",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisc0au703ku7qddz43ajxv5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"children": []
},
{
"id": "cmisc0au803kw7qdd82hn3l1c",
"routeId": "cmisc0au603kp7qdd61e3nong",
"moleculeId": "zlkn67u6vmqgtbe0vqr3gjlp",
"parentId": "cmisc0au703ku7qddz43ajxv5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070078184A1;0224;447207\",\"rsmi\":\"O=[N+:15]([OH:16])[O-:17].[CH3:1][C@H:2]([NH:3][C:4](=[O:5])[C:6]([F:7])([F:8])[F:9])[C@H:10]([OH:11])[c:12]1[cH:13][cH:14][c:18]([OH:19])[cH:20][cH:21]1>CC(=O)O.CCOC(C)=O>[CH3:1][C@H:2]([NH:3][C:4](=[O:5])[C:6]([F:7])([F:8])[F:9])[C@H:10]([OH:11])[c:12]1[cH:13][c:14]([N+:15](=[O:16])[O-:17])[c:18]([OH:19])[cH:20][cH:21]1\"}",
"molecule": {
"id": "zlkn67u6vmqgtbe0vqr3gjlp",
"inchikey": "FKULUSXBFPYSOC-CDUCUWFYSA-N",
"smiles": "C[C@H](NC(=O)C(F)(F)F)[C@H](O)c1ccc(O)c([N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisc0au803kx7qddctb7z7ub",
"routeId": "cmisc0au603kp7qdd61e3nong",
"moleculeId": "vhcv5xq65g2imxa5kjblav4y",
"parentId": "cmisc0au803kw7qdd82hn3l1c",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070078184A1;0222;447206\",\"rsmi\":\"CCO[C:4](=[O:5])[C:6]([F:7])([F:8])[F:9].[CH3:1][C@H:2]([NH2:3])[C@H:10]([OH:11])[c:12]1[cH:13][cH:14][c:15]([OH:16])[cH:17][cH:18]1>CCO>[CH3:1][C@H:2]([NH:3][C:4](=[O:5])[C:6]([F:7])([F:8])[F:9])[C@H:10]([OH:11])[c:12]1[cH:13][cH:14][c:15]([OH:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "vhcv5xq65g2imxa5kjblav4y",
"inchikey": "DWKQMOCGCJMJLL-RCOVLWMOSA-N",
"smiles": "C[C@H](NC(=O)C(F)(F)F)[C@H](O)c1ccc(O)cc1"
},
"children": [
{
"id": "cmisc0au803kz7qddwt6od3xt",
"routeId": "cmisc0au603kp7qdd61e3nong",
"moleculeId": "zunzjpkhftkt9p5bpr3i0cnn",
"parentId": "cmisc0au803kx7qddctb7z7ub",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zunzjpkhftkt9p5bpr3i0cnn",
"inchikey": "STSCVKRWJPWALQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(F)(F)F"
},
"children": []
},
{
"id": "cmisc0au803l07qddce9vct8g",
"routeId": "cmisc0au603kp7qdd61e3nong",
"moleculeId": "gohuw24lq3umzlwmiah0c12q",
"parentId": "cmisc0au803kx7qddctb7z7ub",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gohuw24lq3umzlwmiah0c12q",
"inchikey": "JAYBQRKXEFDRER-RCOVLWMOSA-N",
"smiles": "C[C@H](N)[C@H](O)c1ccc(O)cc1"
},
"children": []
}
]
},
{
"id": "cmisc0au803ky7qddkrvrz28p",
"routeId": "cmisc0au603kp7qdd61e3nong",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc0au803kw7qdd82hn3l1c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}