Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCNC(=O)[C@H](C)NC
InChiKey
DGLMYFFRWCTQFI-KRWDZBQOSA-N
Route Content Hash
c2c01cad4bc9189100fffdcfb43cd65be9c3065ea45c1b257eb364b672af4b05
Route Signature
6c7d6983dabb5e6d0d3be460d534b89af0b7c5f8640ee9b341c765fa81f5a517
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00kn03k019dd7ffag241",
"signature": "6c7d6983dabb5e6d0d3be460d534b89af0b7c5f8640ee9b341c765fa81f5a517",
"contentHash": "c2c01cad4bc9189100fffdcfb43cd65be9c3065ea45c1b257eb364b672af4b05",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00kn03jz19ddrvm6ubpb",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01402",
"moleculeId": "mx199kqmdupxykofa3f0ioak",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mx199kqmdupxykofa3f0ioak",
"inchikey": "DGLMYFFRWCTQFI-KRWDZBQOSA-N",
"smiles": "CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCNC(=O)[C@H](C)NC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00ko03k119ddjyelk0zt",
"routeId": "cmisc00kn03k019dd7ffag241",
"moleculeId": "mx199kqmdupxykofa3f0ioak",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160229812A1;0200;1917775\",\"rsmi\":\"CC(C)(C)OC(=O)[N:30]([C@H:28]([C:26]([NH:25][CH2:24][CH2:23][CH2:22][C:21]#[C:20][c:19]1[c:5]([NH:4][CH2:3][CH2:2][CH3:1])[n:6][c:7]([NH:8][c:9]2[cH:10][cH:11][c:12]([C:13]#[N:14])[cH:15][cH:16]2)[n:17][cH:18]1)=[O:27])[CH3:29])[CH3:31]>C1COCCO1.Cl>[CH3:1][CH2:2][CH2:3][NH:4][c:5]1[n:6][c:7]([NH:8][c:9]2[cH:10][cH:11][c:12]([C:13]#[N:14])[cH:15][cH:16]2)[n:17][cH:18][c:19]1[C:20]#[C:21][CH2:22][CH2:23][CH2:24][NH:25][C:26](=[O:27])[C@H:28]([CH3:29])[NH:30][CH3:31]\"}",
"molecule": {
"id": "mx199kqmdupxykofa3f0ioak",
"inchikey": "DGLMYFFRWCTQFI-KRWDZBQOSA-N",
"smiles": "CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCNC(=O)[C@H](C)NC"
},
"children": [
{
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"routeId": "cmisc00kn03k019dd7ffag241",
"moleculeId": "cw7yxe2v7iogte8zjk21bqlz",
"parentId": "cmisc00ko03k119ddjyelk0zt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160229812A1;0196;1917774\",\"rsmi\":\"O[C:26](=[O:27])[C@H:28]([CH3:29])[N:30]([CH3:31])[C:32](=[O:33])[O:34][C:35]([CH3:36])([CH3:37])[CH3:38].[CH3:1][CH2:2][CH2:3][NH:4][c:5]1[n:6][c:7]([NH:8][c:9]2[cH:10][cH:11][c:12]([C:13]#[N:14])[cH:15][cH:16]2)[n:17][cH:18][c:19]1[C:20]#[C:21][CH2:22][CH2:23][CH2:24][NH2:25]>CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)C=O.Cl.O.O=C(O)O.On1nnc2ccccc21.[Na+]>[CH3:1][CH2:2][CH2:3][NH:4][c:5]1[n:6][c:7]([NH:8][c:9]2[cH:10][cH:11][c:12]([C:13]#[N:14])[cH:15][cH:16]2)[n:17][cH:18][c:19]1[C:20]#[C:21][CH2:22][CH2:23][CH2:24][NH:25][C:26](=[O:27])[C@H:28]([CH3:29])[N:30]([CH3:31])[C:32](=[O:33])[O:34][C:35]([CH3:36])([CH3:37])[CH3:38]\"}",
"molecule": {
"id": "cw7yxe2v7iogte8zjk21bqlz",
"inchikey": "ZFTRTVXDTWGDKN-FQEVSTJZSA-N",
"smiles": "CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C"
},
"children": [
{
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"routeId": "cmisc00kn03k019dd7ffag241",
"moleculeId": "chhi8p0xwoowuu476dqhcam8",
"parentId": "cmisc00ko03k219ddpgm5d2v6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160229812A1;0194;1917773\",\"rsmi\":\"O=C1c2ccccc2C(=O)[N:25]1[CH2:24][CH2:23][CH2:22][C:21]#[C:20][c:19]1[c:5]([NH:4][CH2:3][CH2:2][CH3:1])[n:6][c:7]([NH:8][c:9]2[cH:10][cH:11][c:12]([C:13]#[N:14])[cH:15][cH:16]2)[n:17][cH:18]1>C1CCOC1.CCO.Cl.NN.O>[CH3:1][CH2:2][CH2:3][NH:4][c:5]1[n:6][c:7]([NH:8][c:9]2[cH:10][cH:11][c:12]([C:13]#[N:14])[cH:15][cH:16]2)[n:17][cH:18][c:19]1[C:20]#[C:21][CH2:22][CH2:23][CH2:24][NH2:25]\"}",
"molecule": {
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"inchikey": "DAVLPFVSYZLUBE-UHFFFAOYSA-N",
"smiles": "CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCN"
},
"children": [
{
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"routeId": "cmisc00kn03k019dd7ffag241",
"moleculeId": "v3j2nvit3lmx8wibi3wgx97r",
"parentId": "cmisc00ko03k319dd7p8e8s1b",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160229812A1;0192;1917772\",\"rsmi\":\"I[c:19]1[c:5]([NH:4][CH2:3][CH2:2][CH3:1])[n:6][c:7]([NH:8][c:9]2[cH:10][cH:11][c:12]([C:13]#[N:14])[cH:15][cH:16]2)[n:17][cH:18]1.[CH:20]#[C:21][CH2:22][CH2:23][CH2:24][N:25]1[C:26](=[O:27])[c:28]2[cH:29][cH:30][cH:31][cH:32][c:33]2[C:34]1=[O:35]>CCN(CC)CC.CN(C)C=O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.[Cu]I>[CH3:1][CH2:2][CH2:3][NH:4][c:5]1[n:6][c:7]([NH:8][c:9]2[cH:10][cH:11][c:12]([C:13]#[N:14])[cH:15][cH:16]2)[n:17][cH:18][c:19]1[C:20]#[C:21][CH2:22][CH2:23][CH2:24][N:25]1[C:26](=[O:27])[c:28]2[cH:29][cH:30][cH:31][cH:32][c:33]2[C:34]1=[O:35]\"}",
"molecule": {
"id": "v3j2nvit3lmx8wibi3wgx97r",
"inchikey": "QQNUCXMDQWGLSZ-UHFFFAOYSA-N",
"smiles": "CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCN1C(=O)c2ccccc2C1=O"
},
"children": [
{
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"routeId": "cmisc00kn03k019dd7ffag241",
"moleculeId": "v2e5zxtf1cx3yk5letk23vft",
"parentId": "cmisc00ko03k519ddavir8mrp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v2e5zxtf1cx3yk5letk23vft",
"inchikey": "YNZIPXLLPFYDGM-UHFFFAOYSA-N",
"smiles": "C#CCCCN1C(=O)c2ccccc2C1=O"
},
"children": []
},
{
"id": "cmisc00ko03k719dda89b6b32",
"routeId": "cmisc00kn03k019dd7ffag241",
"moleculeId": "dcqa4xgim165zh5o1rg4dthu",
"parentId": "cmisc00ko03k519ddavir8mrp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160229812A1;0188;1917771\",\"rsmi\":\"Cl[c:7]1[n:6][c:5]([NH:4][CH2:3][CH2:2][CH3:1])[c:19]([I:20])[cH:18][n:17]1.[NH2:8][c:9]1[cH:10][cH:11][c:12]([C:13]#[N:14])[cH:15][cH:16]1>CC1(C)C2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CN1CCCC1=O.O=C(O)O.[Na+]>[CH3:1][CH2:2][CH2:3][NH:4][c:5]1[n:6][c:7]([NH:8][c:9]2[cH:10][cH:11][c:12]([C:13]#[N:14])[cH:15][cH:16]2)[n:17][cH:18][c:19]1[I:20]\"}",
"molecule": {
"id": "dcqa4xgim165zh5o1rg4dthu",
"inchikey": "OGLSMCALEDMRET-UHFFFAOYSA-N",
"smiles": "CCCNc1nc(Nc2ccc(C#N)cc2)ncc1I"
},
"children": [
{
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"parentId": "cmisc00ko03k719dda89b6b32",
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"template": null,
"metadata": "{\"ID\":\"US20160229812A1;0186;1917770\",\"rsmi\":\"Cl[c:5]1[n:6][c:7]([Cl:8])[n:9][cH:10][c:11]1[I:12].[CH3:1][CH2:2][CH2:3][NH2:4]>C1CCOC1.CCN(C(C)C)C(C)C.CCOC(C)=O.O>[CH3:1][CH2:2][CH2:3][NH:4][c:5]1[n:6][c:7]([Cl:8])[n:9][cH:10][c:11]1[I:12]\"}",
"molecule": {
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"smiles": "CCCNc1nc(Cl)ncc1I"
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{
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"smiles": "CCCN"
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{
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{
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]
}
]
}
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},
{
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]
}
]
}
}