Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(Cl)ccc1C(NC(=O)Cc1ccc2oc(-c3c(C)ccnc3C)nc2c1)c1ccccc1
InChiKey
DCRHRRLAMHNDBW-UHFFFAOYSA-N
Route Content Hash
6a68c55c26ae2b53afacb7207b2cca3a8ef2723a05c9415c6eadfb48166bed94
Route Signature
dfe029a0ecb2b15ebaa8a5c20f3cfefc443b8bfb0cf341cb71f8852f319c1ac0
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzx1m01fhzfdduys9wac0",
"signature": "dfe029a0ecb2b15ebaa8a5c20f3cfefc443b8bfb0cf341cb71f8852f319c1ac0",
"contentHash": "6a68c55c26ae2b53afacb7207b2cca3a8ef2723a05c9415c6eadfb48166bed94",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisbzx1m01fgzfddv5d0g1hg",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-00775",
"moleculeId": "p3uey7u2gu6iy8yqqe1sakrj",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "p3uey7u2gu6iy8yqqe1sakrj",
"inchikey": "DCRHRRLAMHNDBW-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)ccc1C(NC(=O)Cc1ccc2oc(-c3c(C)ccnc3C)nc2c1)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzx1n01fizfddw7i6osux",
"routeId": "cmisbzx1m01fhzfdduys9wac0",
"moleculeId": "p3uey7u2gu6iy8yqqe1sakrj",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140315881A1;0902;1601172\",\"rsmi\":\"O=[C:9]([c:8]1[c:2]([CH3:1])[n:3][cH:4][cH:5][c:6]1[CH3:7])[NH:10][c:11]1[c:12]([OH:36])[cH:13][cH:14][c:15]([CH2:16][C:17](=[O:18])[NH:19][CH:20]([c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[c:27]2[c:28]([CH3:29])[cH:30][c:31]([Cl:32])[cH:33][cH:34]2)[cH:35]1>C1COCCO1.Cc1ccc(S(=O)(=O)O)cc1.O>[CH3:1][c:2]1[n:3][cH:4][cH:5][c:6]([CH3:7])[c:8]1-[c:9]1[n:10][c:11]2[c:12]([cH:13][cH:14][c:15]([CH2:16][C:17](=[O:18])[NH:19][CH:20]([c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)[c:27]3[c:28]([CH3:29])[cH:30][c:31]([Cl:32])[cH:33][cH:34]3)[cH:35]2)[o:36]1\"}",
"molecule": {
"id": "p3uey7u2gu6iy8yqqe1sakrj",
"inchikey": "DCRHRRLAMHNDBW-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)ccc1C(NC(=O)Cc1ccc2oc(-c3c(C)ccnc3C)nc2c1)c1ccccc1"
},
"children": [
{
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"moleculeId": "g6n7e5lo72er5zwog5j3i55h",
"parentId": "cmisbzx1n01fizfddw7i6osux",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140315881A1;0901;1601171\",\"rsmi\":\"O[C:9]([c:8]1[c:2]([CH3:1])[cH:3][cH:4][n:5][c:6]1[CH3:7])=[O:10].[NH2:11][c:12]1[c:13]([OH:14])[cH:15][cH:16][c:17]([CH2:18][C:19](=[O:20])[NH:21][CH:22]([c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[c:29]2[c:30]([CH3:31])[cH:32][c:33]([Cl:34])[cH:35][cH:36]2)[cH:37]1>CCN(C(C)C)C(C)C.ClCCl.O.O=S(Cl)Cl>[CH3:1][c:2]1[cH:3][cH:4][n:5][c:6]([CH3:7])[c:8]1[C:9](=[O:10])[NH:11][c:12]1[c:13]([OH:14])[cH:15][cH:16][c:17]([CH2:18][C:19](=[O:20])[NH:21][CH:22]([c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[c:29]2[c:30]([CH3:31])[cH:32][c:33]([Cl:34])[cH:35][cH:36]2)[cH:37]1\"}",
"molecule": {
"id": "g6n7e5lo72er5zwog5j3i55h",
"inchikey": "PZAFTWMDKXTZFT-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)ccc1C(NC(=O)Cc1ccc(O)c(NC(=O)c2c(C)ccnc2C)c1)c1ccccc1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140315881A1;0900;1601170\",\"rsmi\":\"O=[N+:12]([O-])[c:11]1[cH:10][c:9]([CH2:8][C:6]([NH:5][CH:4]([c:3]2[c:2]([CH3:1])[cH:27][c:25]([Cl:26])[cH:24][cH:23]2)[c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)=[O:7])[cH:16][cH:15][c:13]1[OH:14]>CCO.Cl.N.[Zn]>[CH3:1][c:2]1[c:3]([CH:4]([NH:5][C:6](=[O:7])[CH2:8][c:9]2[cH:10][c:11]([NH2:12])[c:13]([OH:14])[cH:15][cH:16]2)[c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[cH:23][cH:24][c:25]([Cl:26])[cH:27]1\"}",
"molecule": {
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"inchikey": "LXKHCPDPTCGSCL-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)ccc1C(NC(=O)Cc1ccc(O)c(N)c1)c1ccccc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20140315881A1;0899;1601169\",\"rsmi\":\"O[C:6](=[O:7])[CH2:8][c:9]1[cH:10][c:11]([N+:12](=[O:13])[O-:14])[c:15]([OH:16])[cH:17][cH:18]1.[CH3:1][c:2]1[c:3]([CH:4]([NH2:5])[c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25][cH:26][c:27]([Cl:28])[cH:29]1>>[CH3:1][c:2]1[c:3]([CH:4]([NH:5][C:6](=[O:7])[CH2:8][c:9]2[cH:10][c:11]([N+:12](=[O:13])[O-:14])[c:15]([OH:16])[cH:17][cH:18]2)[c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25][cH:26][c:27]([Cl:28])[cH:29]1\"}",
"molecule": {
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"smiles": "Cc1cc(Cl)ccc1C(NC(=O)Cc1ccc(O)c([N+](=O)[O-])c1)c1ccccc1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20140315881A1;0831;1601131\",\"rsmi\":\"Br[Mg][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1.[CH3:1][c:2]1[c:3]([C:4]#[N:5])[cH:12][cH:13][c:14]([Cl:15])[cH:16]1>>[CH3:1][c:2]1[c:3]([CH:4]([NH2:5])[c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[cH:12][cH:13][c:14]([Cl:15])[cH:16]1\"}",
"molecule": {
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"inchikey": "NOYJJOPHQRWBCO-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)ccc1C(N)c1ccccc1"
},
"children": [
{
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"molecule": {
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"smiles": "[Br][Mg][c]1ccccc1"
},
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},
{
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{
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"metadata": "{\"ID\":\"US20140315881A1;0699;1601083\",\"rsmi\":\"O[N+:8](=[O:9])[O-:10].[O:1]=[C:2]([OH:3])[CH2:4][c:5]1[cH:6][cH:7][c:11]([OH:12])[cH:13][cH:14]1>CC(=O)O>[O:1]=[C:2]([OH:3])[CH2:4][c:5]1[cH:6][c:7]([N+:8](=[O:9])[O-:10])[c:11]([OH:12])[cH:13][cH:14]1\"}",
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},
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{
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{
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}
]
}
}