Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=[N+]([O-])c1c(Nc2ccc(I)cc2F)cc(F)cc1OCCC1CCNCC1
InChiKey
FPORCXDIUKDULN-UHFFFAOYSA-N
Route Content Hash
68607714ddb2c3e56a5104b4fef67bc1b6b05b4c3fd7ba0d33282eb636eb12a7
Route Signature
de3b57e944259fb856c0032bc144529093057e63833dddf6f351100d043e0274
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": "cmisbzzuf00pm19ddoenb185t",
"signature": "de3b57e944259fb856c0032bc144529093057e63833dddf6f351100d043e0274",
"contentHash": "68607714ddb2c3e56a5104b4fef67bc1b6b05b4c3fd7ba0d33282eb636eb12a7",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzuf00pl19dd00whwvtj",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-07921",
"moleculeId": "a0pydz2vq1sualnnbwbeobbg",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "a0pydz2vq1sualnnbwbeobbg",
"inchikey": "FPORCXDIUKDULN-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1c(Nc2ccc(I)cc2F)cc(F)cc1OCCC1CCNCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzug00pn19ddb9pne2zc",
"routeId": "cmisbzzuf00pm19ddoenb185t",
"moleculeId": "a0pydz2vq1sualnnbwbeobbg",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110071125A1;0239;1029077\",\"rsmi\":\"CC(C)(C)OC(=O)[N:26]1[CH2:25][CH2:24][CH:23]([CH2:22][CH2:21][O:20][c:19]2[c:4]([N+:2](=[O:1])[O-:3])[c:5]([NH:6][c:7]3[c:8]([F:9])[cH:10][c:11]([I:12])[cH:13][cH:14]3)[cH:15][c:16]([F:17])[cH:18]2)[CH2:28][CH2:27]1>CC#N.Cl>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([NH:6][c:7]2[c:8]([F:9])[cH:10][c:11]([I:12])[cH:13][cH:14]2)[cH:15][c:16]([F:17])[cH:18][c:19]1[O:20][CH2:21][CH2:22][CH:23]1[CH2:24][CH2:25][NH:26][CH2:27][CH2:28]1\"}",
"molecule": {
"id": "a0pydz2vq1sualnnbwbeobbg",
"inchikey": "FPORCXDIUKDULN-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1c(Nc2ccc(I)cc2F)cc(F)cc1OCCC1CCNCC1"
},
"children": [
{
"id": "cmisbzzug00po19ddsgybzxdb",
"routeId": "cmisbzzuf00pm19ddoenb185t",
"moleculeId": "won3k1hr1avcn5194vyhvq38",
"parentId": "cmisbzzug00pn19ddb9pne2zc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110071125A1;0237;1029076\",\"rsmi\":\"F[c:15]1[c:16]([N+:17](=[O:18])[O-:19])[c:20]([NH:21][c:22]2[c:23]([F:24])[cH:25][c:26]([I:27])[cH:28][cH:29]2)[cH:30][c:31]([F:32])[cH:33]1.[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][CH2:13][OH:14])[CH2:34][CH2:35]1>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][CH2:13][O:14][c:15]2[c:16]([N+:17](=[O:18])[O-:19])[c:20]([NH:21][c:22]3[c:23]([F:24])[cH:25][c:26]([I:27])[cH:28][cH:29]3)[cH:30][c:31]([F:32])[cH:33]2)[CH2:34][CH2:35]1\"}",
"molecule": {
"id": "won3k1hr1avcn5194vyhvq38",
"inchikey": "UZMCYKDNLYRBPL-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(CCOc2cc(F)cc(Nc3ccc(I)cc3F)c2[N+](=O)[O-])CC1"
},
"children": [
{
"id": "cmisbzzug00pp19ddrtfifk6t",
"routeId": "cmisbzzuf00pm19ddoenb185t",
"moleculeId": "a0psqsmwohqci1pt4a938uxl",
"parentId": "cmisbzzug00po19ddsgybzxdb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a0psqsmwohqci1pt4a938uxl",
"inchikey": "YBNJZIDYXCGAPX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(CCO)CC1"
},
"children": []
},
{
"id": "cmisbzzug00pq19ddb700fg1p",
"routeId": "cmisbzzuf00pm19ddoenb185t",
"moleculeId": "krw8opsio1impeupp7zxlgsr",
"parentId": "cmisbzzug00po19ddsgybzxdb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110071125A1;0230;1029074\",\"rsmi\":\"F[c:5]1[c:4]([N+:2](=[O:1])[O-:3])[c:19]([F:20])[cH:18][c:16]([F:17])[cH:15]1.[NH2:6][c:7]1[c:8]([F:9])[cH:10][c:11]([I:12])[cH:13][cH:14]1>C1CCOC1.CC(C)(C)O.[K+]>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([NH:6][c:7]2[c:8]([F:9])[cH:10][c:11]([I:12])[cH:13][cH:14]2)[cH:15][c:16]([F:17])[cH:18][c:19]1[F:20]\"}",
"molecule": {
"id": "krw8opsio1impeupp7zxlgsr",
"inchikey": "DWCAEDPPIODYKL-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1c(F)cc(F)cc1Nc1ccc(I)cc1F"
},
"children": [
{
"id": "cmisbzzuh00pr19ddymw93jau",
"routeId": "cmisbzzuf00pm19ddoenb185t",
"moleculeId": "y7i5ki6p5mramaz5q84bc6qq",
"parentId": "cmisbzzug00pq19ddb700fg1p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y7i5ki6p5mramaz5q84bc6qq",
"inchikey": "CUMTUBVTKOYYOU-UHFFFAOYSA-N",
"smiles": "Nc1ccc(I)cc1F"
},
"children": []
},
{
"id": "cmisbzzuh00ps19dd1igqzod8",
"routeId": "cmisbzzuf00pm19ddoenb185t",
"moleculeId": "f6319cddicvby800o94ce9xo",
"parentId": "cmisbzzug00pq19ddb700fg1p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f6319cddicvby800o94ce9xo",
"inchikey": "PWRFDGYYJWQIAB-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1c(F)cc(F)cc1F"
},
"children": []
}
]
}
]
}
]
}
}