Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1ccccn1)N1CCC(c2ccc(OCc3ccccc3)cc2OCc2ccccc2)CC1
InChiKey
HTIRNRKLTJFMTQ-UHFFFAOYSA-N
Route Content Hash
8db43c1d1339eb69fc6b76e9f27da2b6ba5e905a59ea95c7e1c3c945b19f8683
Route Signature
43d1144966554c87e8d653e54255abe85c132d14c2efd0332b51cc45a9f14c95
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07iv001p5iddg50ttusf",
"signature": "43d1144966554c87e8d653e54255abe85c132d14c2efd0332b51cc45a9f14c95",
"contentHash": "8db43c1d1339eb69fc6b76e9f27da2b6ba5e905a59ea95c7e1c3c945b19f8683",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07iv001o5iddapezwm2k",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-08320",
"moleculeId": "wodrju2es7xbj5ycnhd7ac6k",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "wodrju2es7xbj5ycnhd7ac6k",
"inchikey": "HTIRNRKLTJFMTQ-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccccn1)N1CCC(c2ccc(OCc3ccccc3)cc2OCc2ccccc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07iw001q5idd4z7ley69",
"routeId": "cmisc07iv001p5iddg50ttusf",
"moleculeId": "wodrju2es7xbj5ycnhd7ac6k",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08299259B2;0341;1244956\",\"rsmi\":\"O=[N+]([O-])c1ccc(O[C:2](=[O:1])[NH:3][c:4]2[n:5][cH:6][cH:7][cH:8][cH:9]2)cc1.[NH:10]1[CH2:11][CH2:12][CH:13]([c:14]2[c:15]([O:16][CH2:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[cH:24][c:25]([O:26][CH2:27][c:28]3[cH:29][cH:30][cH:31][cH:32][cH:33]3)[cH:34][cH:35]2)[CH2:36][CH2:37]1>CCN(C(C)C)C(C)C.CN(C)C=O.O.Cl>[O:1]=[C:2]([NH:3][c:4]1[n:5][cH:6][cH:7][cH:8][cH:9]1)[N:10]1[CH2:11][CH2:12][CH:13]([c:14]2[c:15]([O:16][CH2:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[cH:24][c:25]([O:26][CH2:27][c:28]3[cH:29][cH:30][cH:31][cH:32][cH:33]3)[cH:34][cH:35]2)[CH2:36][CH2:37]1\"}",
"molecule": {
"id": "wodrju2es7xbj5ycnhd7ac6k",
"inchikey": "HTIRNRKLTJFMTQ-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccccn1)N1CCC(c2ccc(OCc3ccccc3)cc2OCc2ccccc2)CC1"
},
"children": [
{
"id": "cmisc07iw001r5idd5sym3hvs",
"routeId": "cmisc07iv001p5iddg50ttusf",
"moleculeId": "tduxwklly9iaemg347uyju5k",
"parentId": "cmisc07iw001q5idd4z7ley69",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08299259B2;0340;1244955\",\"rsmi\":\"Cl[C:2](=[O:1])[O:10][c:11]1[cH:12][cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19]1.[NH2:3][c:4]1[n:5][cH:6][cH:7][cH:8][cH:9]1>CCN(C(C)C)C(C)C.ClCCl.O>[O:1]=[C:2]([NH:3][c:4]1[n:5][cH:6][cH:7][cH:8][cH:9]1)[O:10][c:11]1[cH:12][cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19]1\"}",
"molecule": {
"id": "tduxwklly9iaemg347uyju5k",
"inchikey": "NJGCHMFTCBOWSA-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccccn1)Oc1ccc([N+](=O)[O-])cc1"
},
"children": [
{
"id": "cmisc07ix001t5idds9ndejkg",
"routeId": "cmisc07iv001p5iddg50ttusf",
"moleculeId": "qaovt4uzy7re1ygj7war9drb",
"parentId": "cmisc07iw001r5idd5sym3hvs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qaovt4uzy7re1ygj7war9drb",
"inchikey": "ICSNLGPSRYBMBD-UHFFFAOYSA-N",
"smiles": "Nc1ccccn1"
},
"children": []
},
{
"id": "cmisc07ix001u5iddvuxe1hey",
"routeId": "cmisc07iv001p5iddg50ttusf",
"moleculeId": "sh2my0ruvn2m5gc9llggwto3",
"parentId": "cmisc07iw001r5idd5sym3hvs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sh2my0ruvn2m5gc9llggwto3",
"inchikey": "NXLNNXIXOYSCMB-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Oc1ccc([N+](=O)[O-])cc1"
},
"children": []
}
]
},
{
"id": "cmisc07ix001s5iddazs4uae3",
"routeId": "cmisc07iv001p5iddg50ttusf",
"moleculeId": "m5exrq89ujzb1bzxgsisxihw",
"parentId": "cmisc07iw001q5idd4z7ley69",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08299259B2;0301;1244951\",\"rsmi\":\"CCOC(=O)[N:22]1[CH2:21][CH2:20][CH:19]([c:18]2[c:9]([O:10][CH2:11][c:12]3[cH:13][cH:14][cH:15][cH:16][cH:17]3)[cH:8][c:7]([O:6][CH2:5][c:4]3[cH:3][cH:2][cH:1][cH:28][cH:27]3)[cH:26][cH:25]2)[CH2:24][CH2:23]1>CCO.O.[Na+].O>[cH:1]1[cH:2][cH:3][c:4]([CH2:5][O:6][c:7]2[cH:8][c:9]([O:10][CH2:11][c:12]3[cH:13][cH:14][cH:15][cH:16][cH:17]3)[c:18]([CH:19]3[CH2:20][CH2:21][NH:22][CH2:23][CH2:24]3)[cH:25][cH:26]2)[cH:27][cH:28]1\"}",
"molecule": {
"id": "m5exrq89ujzb1bzxgsisxihw",
"inchikey": "MIHYTBNMRBCERJ-UHFFFAOYSA-N",
"smiles": "c1ccc(COc2ccc(C3CCNCC3)c(OCc3ccccc3)c2)cc1"
},
"children": [
{
"id": "cmisc07ix001v5iddnu7bc6c4",
"routeId": "cmisc07iv001p5iddg50ttusf",
"moleculeId": "z37w7wybint9rxe5evhu8pzr",
"parentId": "cmisc07ix001s5iddazs4uae3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z37w7wybint9rxe5evhu8pzr",
"inchikey": "JCVMMSFPMJKEQN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1CCC(c2ccc(OCc3ccccc3)cc2OCc2ccccc2)CC1"
},
"children": []
}
]
}
]
}
}