Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCNC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)[C@@H](C)O
InChiKey
VALIHLZYUNVCJI-HQJQHLMTSA-N
Route Content Hash
1082386bfadcf8b435ade43c09720beab3842e4abee623323edce6fc137f7676
Route Signature
6c0769ae58d457336f8eeeb18365e416b153cc880ea0c07106d62e8add4f1073
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b3404ld7qddxsonf84g",
"signature": "6c0769ae58d457336f8eeeb18365e416b153cc880ea0c07106d62e8add4f1073",
"contentHash": "1082386bfadcf8b435ade43c09720beab3842e4abee623323edce6fc137f7676",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b3404lc7qdd7qivr17g",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00283",
"moleculeId": "ff7ftu0u0mb5vf7pp66o7fdx",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ff7ftu0u0mb5vf7pp66o7fdx",
"inchikey": "VALIHLZYUNVCJI-HQJQHLMTSA-N",
"smiles": "CCNC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)[C@@H](C)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b3504le7qdd2od0vq3u",
"routeId": "cmisc0b3404ld7qddxsonf84g",
"moleculeId": "ff7ftu0u0mb5vf7pp66o7fdx",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160002269A1;0219;1815127\",\"rsmi\":\"c1ccc(C[O:12][c:11]2[c:10]([C:8]([NH:7][C@H:6]([C:4]([NH:3][CH2:2][CH3:1])=[O:5])[C@@H:20]([CH3:21])[OH:22])=[O:9])[cH:19][cH:18][c:14]([N+:15](=[O:16])[O-:17])[cH:13]2)cc1>CCCCCC.CO.ClC(Cl)Cl.ClC(Cl)Cl.ClCCl>[CH3:1][CH2:2][NH:3][C:4](=[O:5])[C@@H:6]([NH:7][C:8](=[O:9])[c:10]1[c:11]([OH:12])[cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19]1)[C@@H:20]([CH3:21])[OH:22]\"}",
"molecule": {
"id": "ff7ftu0u0mb5vf7pp66o7fdx",
"inchikey": "VALIHLZYUNVCJI-HQJQHLMTSA-N",
"smiles": "CCNC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)[C@@H](C)O"
},
"children": [
{
"id": "cmisc0b3504lf7qddmiejmaz6",
"routeId": "cmisc0b3404ld7qddxsonf84g",
"moleculeId": "gy74kvpvml12kpbqmdewebhv",
"parentId": "cmisc0b3504le7qdd2od0vq3u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160002269A1;0218;1815126\",\"rsmi\":\"O[C:4](=[O:5])[C@@H:6]([NH:7][C:8](=[O:9])[c:10]1[c:11]([O:12][CH2:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26]1)[C@@H:27]([CH3:28])[OH:29].[CH3:1][CH2:2][NH2:3]>C(=NC1CCCCC1)=NC1CCCCC1.C1CCOC1.CO.O.O=C1CCC(=O)N1O>[CH3:1][CH2:2][NH:3][C:4](=[O:5])[C@@H:6]([NH:7][C:8](=[O:9])[c:10]1[c:11]([O:12][CH2:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26]1)[C@@H:27]([CH3:28])[OH:29]\"}",
"molecule": {
"id": "gy74kvpvml12kpbqmdewebhv",
"inchikey": "JXXNLAVROLQWAX-ACJLOTCBSA-N",
"smiles": "CCNC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1OCc1ccccc1)[C@@H](C)O"
},
"children": [
{
"id": "cmisc0b3504lg7qddj9d8j87w",
"routeId": "cmisc0b3404ld7qddxsonf84g",
"moleculeId": "xcvdofvkqv7k5e22exglishr",
"parentId": "cmisc0b3504lf7qddmiejmaz6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xcvdofvkqv7k5e22exglishr",
"inchikey": "QUSNBJAOOMFDIB-UHFFFAOYSA-N",
"smiles": "CCN"
},
"children": []
},
{
"id": "cmisc0b3504lh7qdd9b5qujpu",
"routeId": "cmisc0b3404ld7qddxsonf84g",
"moleculeId": "bnsea5swcporqqzdvdbyli9q",
"parentId": "cmisc0b3504lf7qddmiejmaz6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160002269A1;0217;1815125\",\"rsmi\":\"C[O:27][C:25]([C@H:4]([C@@H:2]([CH3:1])[OH:3])[NH:5][C:6](=[O:7])[c:8]1[c:9]([O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][c:19]([N+:20](=[O:21])[O-:22])[cH:23][cH:24]1)=[O:26]>CO.ClC(Cl)Cl.[Na+].O>[CH3:1][C@@H:2]([OH:3])[C@H:4]([NH:5][C:6](=[O:7])[c:8]1[c:9]([O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][c:19]([N+:20](=[O:21])[O-:22])[cH:23][cH:24]1)[C:25](=[O:26])[OH:27]\"}",
"molecule": {
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"inchikey": "HWOHXZCRANRXGS-BZNIZROVSA-N",
"smiles": "C[C@@H](O)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1OCc1ccccc1)C(=O)O"
},
"children": [
{
"id": "cmisc0b3504li7qddvkit16dd",
"routeId": "cmisc0b3404ld7qddxsonf84g",
"moleculeId": "m60eugsjkt5a9weag8qhfp2k",
"parentId": "cmisc0b3504lh7qdd9b5qujpu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160002269A1;0216;1815124\",\"rsmi\":\"O=[C:7]([OH:8])[c:9]1[c:10]([O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19][c:20]([N+:21](=[O:22])[O-:23])[cH:24][cH:25]1.[CH3:1][O:2][C:3](=[O:4])[C@@H:5]([NH2:6])[C@@H:26]([CH3:27])[OH:28]>C(=NC1CCCCC1)=NC1CCCCC1.CCN(CC)CC.CCOC(C)=O.Cl.ClCCl.On1nnc2ccccc21>[CH3:1][O:2][C:3](=[O:4])[C@@H:5]([NH:6][C:7](=[O:8])[c:9]1[c:10]([O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19][c:20]([N+:21](=[O:22])[O-:23])[cH:24][cH:25]1)[C@@H:26]([CH3:27])[OH:28]\"}",
"molecule": {
"id": "m60eugsjkt5a9weag8qhfp2k",
"inchikey": "FVSPTIWRRSLZJY-PXAZEXFGSA-N",
"smiles": "COC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1OCc1ccccc1)[C@@H](C)O"
},
"children": [
{
"id": "cmisc0b3504lj7qdd0z3i8ix4",
"routeId": "cmisc0b3404ld7qddxsonf84g",
"moleculeId": "sncuqe44nrui8et3asompotc",
"parentId": "cmisc0b3504li7qddvkit16dd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sncuqe44nrui8et3asompotc",
"inchikey": "TVHCXXXXQNWQLP-DMTCNVIQSA-N",
"smiles": "COC(=O)[C@@H](N)[C@@H](C)O"
},
"children": []
},
{
"id": "cmisc0b3604lk7qdd9f4i91cq",
"routeId": "cmisc0b3404ld7qddxsonf84g",
"moleculeId": "m3svvfiw1w10t4la2y7cj0op",
"parentId": "cmisc0b3504li7qddvkit16dd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160002269A1;0215;1815123\",\"rsmi\":\"C[O:3][C:2](=[O:1])[c:4]1[c:5]([O:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1>C1CCOC1.CO.Cl.[Na+].O>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([O:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "m3svvfiw1w10t4la2y7cj0op",
"inchikey": "LXYSQNGVLVKMDZ-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc([N+](=O)[O-])cc1OCc1ccccc1"
},
"children": [
{
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"routeId": "cmisc0b3404ld7qddxsonf84g",
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"parentId": "cmisc0b3604lk7qdd9f4i91cq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160002269A1;0214;1815122\",\"rsmi\":\"Br[CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:15][c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21]1>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21]1\"}",
"molecule": {
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"smiles": "COC(=O)c1ccc([N+](=O)[O-])cc1OCc1ccccc1"
},
"children": [
{
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"molecule": {
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"smiles": "BrCc1ccccc1"
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{
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"metadata": "{\"ID\":\"US20160002269A1;0213;1815121\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1.[CH3:1][OH:2]>O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1\"}",
"molecule": {
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"molecule": {
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"smiles": "CO"
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{
"id": "cmisc0b3604lp7qddvo2a3fym",
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"molecule": {
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"smiles": "O=C(O)c1ccc([N+](=O)[O-])cc1O"
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}
]
}
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}
]
}
]
}
]
}
]
}
]
}
}