Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)C
InChiKey
AGGGWZCOULSEER-ATNAJCNCSA-N
Route Content Hash
6dfadede675d71206a15799b91ce3d0b6b22c2f0efe7b2e58eb125dc98031a34
Route Signature
0c7d376ca5222fc08e43f6f2c731cc3c4a1ac903b1319c617239299cd40ad680
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07sj00y45iddsweku88w",
"signature": "0c7d376ca5222fc08e43f6f2c731cc3c4a1ac903b1319c617239299cd40ad680",
"contentHash": "6dfadede675d71206a15799b91ce3d0b6b22c2f0efe7b2e58eb125dc98031a34",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07sj00y35iddd8d1acp0",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-04550",
"moleculeId": "x0prc36d1fezjrikahhm3atk",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "x0prc36d1fezjrikahhm3atk",
"inchikey": "AGGGWZCOULSEER-ATNAJCNCSA-N",
"smiles": "CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07sk00y55iddowmo5kkk",
"routeId": "cmisc07sj00y45iddsweku88w",
"moleculeId": "x0prc36d1fezjrikahhm3atk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08846696B2;0315;1518547\",\"rsmi\":\"F[c:5]1[n:6][c:7]([NH:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][n:14][cH:15]2)[c:16]2[n:17][cH:18][n:19]([CH:20]([CH3:21])[CH3:22])[c:23]2[n:24]1.[CH3:1][CH2:2][C@H:3]([NH2:4])[CH:25]([OH:26])[CH:27]([CH3:28])[CH3:29]>CCCCO.CCN(C(C)C)C(C)C.CS(C)=O>[CH3:1][CH2:2][C@H:3]([NH:4][c:5]1[n:6][c:7]([NH:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][n:14][cH:15]2)[c:16]2[n:17][cH:18][n:19]([CH:20]([CH3:21])[CH3:22])[c:23]2[n:24]1)[CH:25]([OH:26])[CH:27]([CH3:28])[CH3:29]\"}",
"molecule": {
"id": "x0prc36d1fezjrikahhm3atk",
"inchikey": "AGGGWZCOULSEER-ATNAJCNCSA-N",
"smiles": "CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)C"
},
"children": [
{
"id": "cmisc07sk00y65iddtqkk14bf",
"routeId": "cmisc07sj00y45iddsweku88w",
"moleculeId": "ta2db9gfaoporskgmtgypwxv",
"parentId": "cmisc07sk00y55iddowmo5kkk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08846696B2;0303;1518541\",\"rsmi\":\"Br[CH:2]([CH3:1])[CH3:3].[nH:4]1[cH:5][n:6][c:7]2[c:8]([NH:9][CH2:10][c:11]3[cH:12][cH:13][cH:14][n:15][cH:16]3)[n:17][c:18]([F:19])[n:20][c:21]12>CC(=O)N(C)C.CO.ClC(Cl)Cl.O=C(O)O.[K+].[K+]>[CH3:1][CH:2]([CH3:3])[n:4]1[cH:5][n:6][c:7]2[c:8]([NH:9][CH2:10][c:11]3[cH:12][cH:13][cH:14][n:15][cH:16]3)[n:17][c:18]([F:19])[n:20][c:21]12\"}",
"molecule": {
"id": "ta2db9gfaoporskgmtgypwxv",
"inchikey": "CBICPSJSXZLNAC-UHFFFAOYSA-N",
"smiles": "CC(C)n1cnc2c(NCc3cccnc3)nc(F)nc21"
},
"children": [
{
"id": "cmisc07sk00y85iddvxr61ykj",
"routeId": "cmisc07sj00y45iddsweku88w",
"moleculeId": "b9wj9j326d7tm48y01istg5s",
"parentId": "cmisc07sk00y65iddtqkk14bf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b9wj9j326d7tm48y01istg5s",
"inchikey": "NAMYKGVDVNBCFQ-UHFFFAOYSA-N",
"smiles": "CC(C)Br"
},
"children": []
},
{
"id": "cmisc07sk00y95idd9rj0poe5",
"routeId": "cmisc07sj00y45iddsweku88w",
"moleculeId": "vgoltswmizun9dntsniimd9k",
"parentId": "cmisc07sk00y65iddtqkk14bf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08846696B2;0301;1518540\",\"rsmi\":\"Cl[c:4]1[n:3][c:2]([F:1])[n:18][c:17]2[c:13]1[nH:14][cH:15][n:16]2.[NH2:5][CH2:6][c:7]1[cH:8][cH:9][cH:10][n:11][cH:12]1>CCCCO.CCN(C(C)C)C(C)C.CO.ClC(Cl)Cl>[F:1][c:2]1[n:3][c:4]([NH:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][n:11][cH:12]2)[c:13]2[n:14][cH:15][nH:16][c:17]2[n:18]1\"}",
"molecule": {
"id": "vgoltswmizun9dntsniimd9k",
"inchikey": "YIDSLZLYPNKFDM-UHFFFAOYSA-N",
"smiles": "Fc1nc(NCc2cccnc2)c2nc[nH]c2n1"
},
"children": [
{
"id": "cmisc07sk00yb5iddsk95anar",
"routeId": "cmisc07sj00y45iddsweku88w",
"moleculeId": "rgtrq6h1w7fvu9l399h43rxo",
"parentId": "cmisc07sk00y95idd9rj0poe5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rgtrq6h1w7fvu9l399h43rxo",
"inchikey": "UNRIYCIDCQDGQE-UHFFFAOYSA-N",
"smiles": "Fc1nc(Cl)c2ncnc-2[nH]1"
},
"children": []
},
{
"id": "cmisc07sk00yc5iddtrtvhtnh",
"routeId": "cmisc07sj00y45iddsweku88w",
"moleculeId": "rk6h88h8mwtxxzfytbc9h5qn",
"parentId": "cmisc07sk00y95idd9rj0poe5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rk6h88h8mwtxxzfytbc9h5qn",
"inchikey": "HDOUGSFASVGDCS-UHFFFAOYSA-N",
"smiles": "NCc1cccnc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc07sk00y75iddlc38yn18",
"routeId": "cmisc07sj00y45iddsweku88w",
"moleculeId": "i9tbpsb8fwvaf9p5h7hmnyh0",
"parentId": "cmisc07sk00y55iddowmo5kkk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08846696B2;0288;1518537\",\"rsmi\":\"c1ccc(C(c2ccccc2)(c2ccccc2)[NH:4][C@@H:3]([CH2:2][CH3:1])[CH:5]([OH:6])[CH:7]([CH3:8])[CH3:9])cc1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH2:2][C@H:3]([NH2:4])[CH:5]([OH:6])[CH:7]([CH3:8])[CH3:9]\"}",
"molecule": {
"id": "i9tbpsb8fwvaf9p5h7hmnyh0",
"inchikey": "KHRLRJPSKWLLPI-PKPIPKONSA-N",
"smiles": "CC[C@H](N)C(O)C(C)C"
},
"children": [
{
"id": "cmisc07sk00ya5iddvzdu6ycs",
"routeId": "cmisc07sj00y45iddsweku88w",
"moleculeId": "bxp1ekl9vuv32qqgk9p6wljs",
"parentId": "cmisc07sk00y75iddlc38yn18",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bxp1ekl9vuv32qqgk9p6wljs",
"inchikey": "RZROWHATYIVXID-SKCDSABHSA-N",
"smiles": "CC[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(O)C(C)C"
},
"children": []
}
]
}
]
}
}