Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(=O)N(C)c1ccc(Nc2nc(NC3CCCN(C(=O)OC(C)(C)C)C3)c3ncn(C4CCCCO4)c3n2)cc1
InChiKey
QTHIWAZLLASPLA-UHFFFAOYSA-N
Route Content Hash
65d4b0868e4b5148187c0f41a3a1569cb23dde99b33ca2e89c4b751c13e9d54c
Route Signature
badf49e787cda31ab94611f8c908c4019cd3b0eeaaf4d627fce1949f03eb061e
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07xg01gw5iddbri5ox53",
"signature": "badf49e787cda31ab94611f8c908c4019cd3b0eeaaf4d627fce1949f03eb061e",
"contentHash": "65d4b0868e4b5148187c0f41a3a1569cb23dde99b33ca2e89c4b751c13e9d54c",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07xf01gv5iddx3dxbmtq",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02516",
"moleculeId": "o6ujcnsqs28mxn74mqnyc0ap",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "o6ujcnsqs28mxn74mqnyc0ap",
"inchikey": "QTHIWAZLLASPLA-UHFFFAOYSA-N",
"smiles": "CCC(=O)N(C)c1ccc(Nc2nc(NC3CCCN(C(=O)OC(C)(C)C)C3)c3ncn(C4CCCCO4)c3n2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07xg01gx5iddftyvwcn1",
"routeId": "cmisc07xg01gw5iddbri5ox53",
"moleculeId": "o6ujcnsqs28mxn74mqnyc0ap",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120094999A1;0684;1202488\",\"rsmi\":\"Cl[c:12]1[n:13][c:14]([NH:15][CH:16]2[CH2:17][CH2:18][CH2:19][N:20]([C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[CH2:28]2)[c:29]2[n:30][cH:31][n:32]([CH:33]3[CH2:34][CH2:35][CH2:36][CH2:37][O:38]3)[c:39]2[n:40]1.[CH3:1][CH2:2][C:3](=[O:4])[N:5]([CH3:6])[c:7]1[cH:8][cH:9][c:10]([NH2:11])[cH:41][cH:42]1>C1COCCO1.CC(C)(C)O.CCOC(C)=O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[K+].[Pd].[Pd]>[CH3:1][CH2:2][C:3](=[O:4])[N:5]([CH3:6])[c:7]1[cH:8][cH:9][c:10]([NH:11][c:12]2[n:13][c:14]([NH:15][CH:16]3[CH2:17][CH2:18][CH2:19][N:20]([C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[CH2:28]3)[c:29]3[n:30][cH:31][n:32]([CH:33]4[CH2:34][CH2:35][CH2:36][CH2:37][O:38]4)[c:39]3[n:40]2)[cH:41][cH:42]1\"}",
"molecule": {
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"inchikey": "QTHIWAZLLASPLA-UHFFFAOYSA-N",
"smiles": "CCC(=O)N(C)c1ccc(Nc2nc(NC3CCCN(C(=O)OC(C)(C)C)C3)c3ncn(C4CCCCO4)c3n2)cc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120094999A1;0681;1202487\",\"rsmi\":\"Cl[c:14]1[c:15]2[n:16][cH:17][n:18]([CH:19]3[CH2:20][CH2:21][CH2:22][CH2:23][O:24]3)[c:25]2[n:26][c:27]([Cl:28])[n:29]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][CH:12]([NH2:13])[CH2:30]1>CCCCO.CCN(C(C)C)C(C)C>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][CH:12]([NH:13][c:14]2[c:15]3[n:16][cH:17][n:18]([CH:19]4[CH2:20][CH2:21][CH2:22][CH2:23][O:24]4)[c:25]3[n:26][c:27]([Cl:28])[n:29]2)[CH2:30]1\"}",
"molecule": {
"id": "wkcbd086n3uokmm5vs0sexw9",
"inchikey": "GEOGHUXSOPEUPW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCCC(Nc2nc(Cl)nc3c2ncn3C2CCCCO2)C1"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)N1CCCC(N)C1"
},
"children": []
},
{
"id": "cmisc07xh01h15iddvtxpfdcl",
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"isLeaf": true,
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"molecule": {
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"inchikey": "ASNBMEFTEPQHDX-UHFFFAOYSA-N",
"smiles": "Clc1nc(Cl)c2ncn(C3CCCCO3)c2n1"
},
"children": []
}
]
},
{
"id": "cmisc07xh01gz5idd16dd8r1r",
"routeId": "cmisc07xg01gw5iddbri5ox53",
"moleculeId": "ixnb1dm8bxwakogxdm58hlun",
"parentId": "cmisc07xg01gx5iddftyvwcn1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120094999A1;0675;1202485\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[cH:9][cH:8][c:7]([N:5]([C:3]([CH2:2][CH3:1])=[O:4])[CH3:6])[cH:13][cH:12]1>CO.[Pd]>[CH3:1][CH2:2][C:3](=[O:4])[N:5]([CH3:6])[c:7]1[cH:8][cH:9][c:10]([NH2:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "ixnb1dm8bxwakogxdm58hlun",
"inchikey": "GNQLYIOPOBUPER-UHFFFAOYSA-N",
"smiles": "CCC(=O)N(C)c1ccc(N)cc1"
},
"children": [
{
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"parentId": "cmisc07xh01gz5idd16dd8r1r",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120094999A1;0673;1202484\",\"rsmi\":\"I[CH3:6].[CH3:1][CH2:2][C:3](=[O:4])[NH:5][c:7]1[cH:8][cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1>CN(C)C=O.[HH].[Na+]>[CH3:1][CH2:2][C:3](=[O:4])[N:5]([CH3:6])[c:7]1[cH:8][cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1\"}",
"molecule": {
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"smiles": "CCC(=O)N(C)c1ccc([N+](=O)[O-])cc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120094999A1;0671;1202483\",\"rsmi\":\"Cl[C:3]([CH2:2][CH3:1])=[O:4].[NH2:5][c:6]1[cH:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1>CN(C)c1ccncc1.ClCCl.c1ccncc1>[CH3:1][CH2:2][C:3](=[O:4])[NH:5][c:6]1[cH:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1\"}",
"molecule": {
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"inchikey": "XHHRFANWCYGWQW-UHFFFAOYSA-N",
"smiles": "CCC(=O)Nc1ccc([N+](=O)[O-])cc1"
},
"children": [
{
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"smiles": "CCC(=O)Cl"
},
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{
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"molecule": {
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"smiles": "Nc1ccc([N+](=O)[O-])cc1"
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}
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{
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"molecule": {
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"smiles": "CI"
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}
]
}
]
}
]
}
}