Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(NC(=O)NC2CC2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O
InChiKey
VWKJWUCFYNDJLL-UHFFFAOYSA-N
Route Content Hash
f33ef5906e76951e496cfb1f456fb774a9ede613f6c57d732118d1e60d5b7abb
Route Signature
de6ee4389dc2c507106477b5a229dda61f57f7fd0d2030fff6f5440243db85e2
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": "cmisc07ok00jk5idd9wepg8p8",
"signature": "de6ee4389dc2c507106477b5a229dda61f57f7fd0d2030fff6f5440243db85e2",
"contentHash": "f33ef5906e76951e496cfb1f456fb774a9ede613f6c57d732118d1e60d5b7abb",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07ok00jj5iddm6zcn5ua",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-08084",
"moleculeId": "v6qxyqfd9hnciz6m5hyarmxp",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "v6qxyqfd9hnciz6m5hyarmxp",
"inchikey": "VWKJWUCFYNDJLL-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)NC2CC2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07ol00jl5iddk57wyumy",
"routeId": "cmisc07ok00jk5idd9wepg8p8",
"moleculeId": "v6qxyqfd9hnciz6m5hyarmxp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07846944B2;0428;1034121\",\"rsmi\":\"Br[c:4]1[cH:5][c:6]2[c:7]([n:8]([CH3:9])[c:10]1=[O:11])[n:12](-[c:13]1[c:14]([F:15])[cH:16][cH:17][cH:18][c:19]1[F:20])[n:21][cH:22]2.CC1(C)OB([c:3]2[c:2]([CH3:1])[cH:33][cH:32][c:24]([NH:25][C:26](=[O:27])[NH:28][CH:29]3[CH2:30][CH2:31]3)[cH:23]2)OC1(C)C>>[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][c:6]3[c:7]([n:8]([CH3:9])[c:10]2=[O:11])[n:12](-[c:13]2[c:14]([F:15])[cH:16][cH:17][cH:18][c:19]2[F:20])[n:21][cH:22]3)[cH:23][c:24]([NH:25][C:26](=[O:27])[NH:28][CH:29]2[CH2:30][CH2:31]2)[cH:32][cH:33]1\"}",
"molecule": {
"id": "v6qxyqfd9hnciz6m5hyarmxp",
"inchikey": "VWKJWUCFYNDJLL-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)NC2CC2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O"
},
"children": [
{
"id": "cmisc07ol00jm5idd99kiett9",
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"moleculeId": "gz9mu9hcb2mx7rewestqhfyy",
"parentId": "cmisc07ol00jl5iddk57wyumy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07846944B2;0427;1034120\",\"rsmi\":\"[CH3:1][c:2]1[c:3]([B:4]2[O:5][C:6]([CH3:7])([CH3:8])[C:9]([CH3:10])([CH3:11])[O:12]2)[cH:13][c:14]([NH2:15])[cH:22][cH:23]1.[NH2:18][CH:19]1[CH2:20][CH2:21]1.c1cn([C:16](n2ccnc2)=[O:17])cn1>C1CCOC1>[CH3:1][c:2]1[c:3]([B:4]2[O:5][C:6]([CH3:7])([CH3:8])[C:9]([CH3:10])([CH3:11])[O:12]2)[cH:13][c:14]([NH:15][C:16](=[O:17])[NH:18][CH:19]2[CH2:20][CH2:21]2)[cH:22][cH:23]1\"}",
"molecule": {
"id": "gz9mu9hcb2mx7rewestqhfyy",
"inchikey": "YEPWLOXQSAFCHR-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)NC2CC2)cc1B1OC(C)(C)C(C)(C)O1"
},
"children": [
{
"id": "cmisc07ol00jo5idd356xmkcx",
"routeId": "cmisc07ok00jk5idd9wepg8p8",
"moleculeId": "bdrv1o51v4h1wung66uqvyqa",
"parentId": "cmisc07ol00jm5idd99kiett9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bdrv1o51v4h1wung66uqvyqa",
"inchikey": "HPNBWHDRLCVZFV-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)cc1B1OC(C)(C)C(C)(C)O1"
},
"children": []
},
{
"id": "cmisc07om00jp5iddjnfhi65r",
"routeId": "cmisc07ok00jk5idd9wepg8p8",
"moleculeId": "ya6eumjyrku4e3b8ymv16cax",
"parentId": "cmisc07ol00jm5idd99kiett9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "HTJDQJBWANPRPF-UHFFFAOYSA-N",
"smiles": "NC1CC1"
},
"children": []
},
{
"id": "cmisc07om00jq5idd4ui4h7iy",
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"parentId": "cmisc07ol00jm5idd99kiett9",
"isLeaf": true,
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"metadata": null,
"molecule": {
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"smiles": "O=C(n1ccnc1)n1ccnc1"
},
"children": []
}
]
},
{
"id": "cmisc07ol00jn5iddjdf324m7",
"routeId": "cmisc07ok00jk5idd9wepg8p8",
"moleculeId": "w2x6g4uzo3s33hc0zyjmks84",
"parentId": "cmisc07ol00jl5iddk57wyumy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07846944B2;0393;1034103\",\"rsmi\":\"I[CH3:1].[nH:2]1[c:3](=[O:4])[c:5]([Br:6])[cH:7][c:8]2[c:9]1[n:10](-[c:11]1[c:12]([F:13])[cH:14][cH:15][cH:16][c:17]1[F:18])[n:19][cH:20]2>CN(C)C=O.COCCOC.Br.[HH].[Li+].[Na+]>[CH3:1][n:2]1[c:3](=[O:4])[c:5]([Br:6])[cH:7][c:8]2[c:9]1[n:10](-[c:11]1[c:12]([F:13])[cH:14][cH:15][cH:16][c:17]1[F:18])[n:19][cH:20]2\"}",
"molecule": {
"id": "w2x6g4uzo3s33hc0zyjmks84",
"inchikey": "XQTHAIBQGOBIMN-UHFFFAOYSA-N",
"smiles": "Cn1c(=O)c(Br)cc2cnn(-c3c(F)cccc3F)c21"
},
"children": [
{
"id": "cmisc07om00jr5iddup61rwm1",
"routeId": "cmisc07ok00jk5idd9wepg8p8",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc07ol00jn5iddjdf324m7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisc07om00js5idd3bwgu2eh",
"routeId": "cmisc07ok00jk5idd9wepg8p8",
"moleculeId": "f7np0zkbh82ihsxg8ro7yvbl",
"parentId": "cmisc07ol00jn5iddjdf324m7",
"isLeaf": true,
"reactionHash": null,
"template": null,
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"molecule": {
"id": "f7np0zkbh82ihsxg8ro7yvbl",
"inchikey": "JIVMDKJBFAIPCK-UHFFFAOYSA-N",
"smiles": "O=c1[nH]c2c(cnn2-c2c(F)cccc2F)cc1Br"
},
"children": []
}
]
}
]
}
}