Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(c1cc2c(cn1)ncn2C)c1ccc(C2CN(S(C)(=O)=O)C2)cc1F
InChiKey
HSOIZPCFDNLXLS-UHFFFAOYSA-N
Route Content Hash
73aea898adf63c5da12d81f4dc1d4f81ed84665b206c77cf23a7dd6cde2eff0c
Route Signature
3e0761f607bca8e9692f488ea98fa594809bd30466a770a1b05b576d49e19307
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0amu02rx7qddfeynnaml",
"signature": "3e0761f607bca8e9692f488ea98fa594809bd30466a770a1b05b576d49e19307",
"contentHash": "73aea898adf63c5da12d81f4dc1d4f81ed84665b206c77cf23a7dd6cde2eff0c",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0amu02rw7qddqvg5blem",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02039",
"moleculeId": "jxvpitex9sq0e14dfv0pg6rk",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jxvpitex9sq0e14dfv0pg6rk",
"inchikey": "HSOIZPCFDNLXLS-UHFFFAOYSA-N",
"smiles": "CN(c1cc2c(cn1)ncn2C)c1ccc(C2CN(S(C)(=O)=O)C2)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0amu02ry7qdd0fdgxuuk",
"routeId": "cmisc0amu02rx7qddfeynnaml",
"moleculeId": "jxvpitex9sq0e14dfv0pg6rk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130217664A1;1783;1411815\",\"rsmi\":\"Cl[S:19]([CH3:20])(=[O:21])=[O:22].[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]1[cH:7][c:8]([N:9]([CH3:10])[c:11]1[c:12]([F:13])[cH:14][c:15]([CH:16]3[CH2:17][NH:18][CH2:23]3)[cH:24][cH:25]1)[n:26][cH:27]2>CCN(CC)CC.ClCCl>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]1[cH:7][c:8]([N:9]([CH3:10])[c:11]1[c:12]([F:13])[cH:14][c:15]([CH:16]3[CH2:17][N:18]([S:19]([CH3:20])(=[O:21])=[O:22])[CH2:23]3)[cH:24][cH:25]1)[n:26][cH:27]2\"}",
"molecule": {
"id": "jxvpitex9sq0e14dfv0pg6rk",
"inchikey": "HSOIZPCFDNLXLS-UHFFFAOYSA-N",
"smiles": "CN(c1cc2c(cn1)ncn2C)c1ccc(C2CN(S(C)(=O)=O)C2)cc1F"
},
"children": [
{
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"routeId": "cmisc0amu02rx7qddfeynnaml",
"moleculeId": "bsidvl88xh197p3hrn4hvai1",
"parentId": "cmisc0amu02ry7qdd0fdgxuuk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130217664A1;1782;1411814\",\"rsmi\":\"CC(C)(C)OC(=O)[N:18]1[CH2:17][CH:16]([c:15]2[cH:14][c:12]([F:13])[c:11]([N:9]([c:8]3[cH:7][c:6]4[n:2]([CH3:1])[cH:3][n:4][c:5]4[cH:23][n:22]3)[CH3:10])[cH:21][cH:20]2)[CH2:19]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]1[cH:7][c:8]([N:9]([CH3:10])[c:11]1[c:12]([F:13])[cH:14][c:15]([CH:16]3[CH2:17][NH:18][CH2:19]3)[cH:20][cH:21]1)[n:22][cH:23]2\"}",
"molecule": {
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"inchikey": "DLMLXEMHURISBN-UHFFFAOYSA-N",
"smiles": "CN(c1cc2c(cn1)ncn2C)c1ccc(C2CNC2)cc1F"
},
"children": [
{
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"routeId": "cmisc0amu02rx7qddfeynnaml",
"moleculeId": "ll5esepxr6t579fnvto8qi6r",
"parentId": "cmisc0amu02rz7qddba41cuie",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130217664A1;1781;1411813\",\"rsmi\":\"I[CH3:10].[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]1[cH:7][c:8]([NH:9][c:11]1[c:12]([F:13])[cH:14][c:15]([CH:16]3[CH2:17][N:18]([C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[CH2:26]3)[cH:27][cH:28]1)[n:29][cH:30]2>C1CCOC1.CN(C)C=O.C[Si](C)(C)N[Si](C)(C)C.[Na+]>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]1[cH:7][c:8]([N:9]([CH3:10])[c:11]1[c:12]([F:13])[cH:14][c:15]([CH:16]3[CH2:17][N:18]([C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[CH2:26]3)[cH:27][cH:28]1)[n:29][cH:30]2\"}",
"molecule": {
"id": "ll5esepxr6t579fnvto8qi6r",
"inchikey": "BWEBLTWNHMLYDQ-UHFFFAOYSA-N",
"smiles": "CN(c1cc2c(cn1)ncn2C)c1ccc(C2CN(C(=O)OC(C)(C)C)C2)cc1F"
},
"children": [
{
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"parentId": "cmisc0amv02s17qdd71dl3vct",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisc0amv02s37qddaif740qn",
"routeId": "cmisc0amu02rx7qddfeynnaml",
"moleculeId": "nnaqaobfstzqo7jrltb3yxg0",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130217664A1;1780;1411812\",\"rsmi\":\"Cl[c:8]1[cH:7][c:6]2[n:2]([CH3:1])[cH:3][n:4][c:5]2[cH:29][n:28]1.[NH2:9][c:10]1[c:11]([F:12])[cH:13][c:14]([CH:15]2[CH2:16][N:17]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:25]2)[cH:26][cH:27]1>C1COCCO1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(O)O.[Cs+].[Cs+].[Pd].[Pd].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]1[cH:7][c:8]([NH:9][c:10]1[c:11]([F:12])[cH:13][c:14]([CH:15]3[CH2:16][N:17]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:25]3)[cH:26][cH:27]1)[n:28][cH:29]2\"}",
"molecule": {
"id": "nnaqaobfstzqo7jrltb3yxg0",
"inchikey": "YHRACQRKSBASHP-UHFFFAOYSA-N",
"smiles": "Cn1cnc2cnc(Nc3ccc(C4CN(C(=O)OC(C)(C)C)C4)cc3F)cc21"
},
"children": [
{
"id": "cmisc0amv02s47qddjyvvg157",
"routeId": "cmisc0amu02rx7qddfeynnaml",
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"parentId": "cmisc0amv02s37qddaif740qn",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "JCYRHFDFONVARJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC(c2ccc(N)c(F)c2)C1"
},
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},
{
"id": "cmisc0amv02s57qdd2lwlevvu",
"routeId": "cmisc0amu02rx7qddfeynnaml",
"moleculeId": "fovr2afyj97nruon1r4bxnpr",
"parentId": "cmisc0amv02s37qddaif740qn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130217664A1;1243;1411687\",\"rsmi\":\"CO[CH:3](OC)OC.[CH3:1][NH:2][c:5]1[c:6]([NH2:4])[cH:7][c:8]([Cl:9])[n:10][cH:11]1>O.O=CO>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]1[cH:7][c:8]([Cl:9])[n:10][cH:11]2\"}",
"molecule": {
"id": "fovr2afyj97nruon1r4bxnpr",
"inchikey": "RUVZGKRCLXIBFX-UHFFFAOYSA-N",
"smiles": "Cn1cnc2cnc(Cl)cc21"
},
"children": [
{
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"molecule": {
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"smiles": "CNc1cnc(Cl)cc1N"
},
"children": []
},
{
"id": "cmisc0amv02s77qdd79cl0eb3",
"routeId": "cmisc0amu02rx7qddfeynnaml",
"moleculeId": "cculmmsb933uhcq1qa42v4tg",
"parentId": "cmisc0amv02s57qdd2lwlevvu",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "PYOKUURKVVELLB-UHFFFAOYSA-N",
"smiles": "COC(OC)OC"
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}
]
}
]
}
]
}
]
},
{
"id": "cmisc0amv02s07qddhgkk1s79",
"routeId": "cmisc0amu02rx7qddfeynnaml",
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"molecule": {
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"smiles": "CS(=O)(=O)Cl"
},
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}
]
}
}