Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc([C@@H]2C[C@H]2NC(=O)CCC[C@H](NC(=O)c2ccc(F)cc2)C(=O)N2CCN(C)CC2)cc1
InChiKey
ZXHTWBBJIBBTTM-CCDWMCETSA-N
Route Content Hash
30617dccef35021233675146f353ed4bdb0b08f80d030ccc2f1baca05703a17e
Route Signature
3e65c4a4715d42b084a834ab5316ec6ec73dfa1f7c680ec9d10f4afa937ebab1
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": "cmisc08ab02ul5iddnbsygd35",
"signature": "3e65c4a4715d42b084a834ab5316ec6ec73dfa1f7c680ec9d10f4afa937ebab1",
"contentHash": "30617dccef35021233675146f353ed4bdb0b08f80d030ccc2f1baca05703a17e",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08ab02uk5idd5fbm074i",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00797",
"moleculeId": "pnv33kf0eenmgnrmcqovau67",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "pnv33kf0eenmgnrmcqovau67",
"inchikey": "ZXHTWBBJIBBTTM-CCDWMCETSA-N",
"smiles": "COc1ccc([C@@H]2C[C@H]2NC(=O)CCC[C@H](NC(=O)c2ccc(F)cc2)C(=O)N2CCN(C)CC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08ab02um5iddvzac2oot",
"routeId": "cmisc08ab02ul5iddnbsygd35",
"moleculeId": "pnv33kf0eenmgnrmcqovau67",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160257662A1;0326;1931223\",\"rsmi\":\"O[C:11](=[O:12])[CH2:13][CH2:14][CH2:15][C@H:16]([NH:17][C:18](=[O:19])[c:20]1[cH:21][cH:22][c:23]([F:24])[cH:25][cH:26]1)[C:27](=[O:28])[N:29]1[CH2:30][CH2:31][N:32]([CH3:33])[CH2:34][CH2:35]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C@@H:7]2[CH2:8][C@H:9]2[NH2:10])[cH:36][cH:37]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C@@H:7]2[CH2:8][C@H:9]2[NH:10][C:11](=[O:12])[CH2:13][CH2:14][CH2:15][C@H:16]([NH:17][C:18](=[O:19])[c:20]2[cH:21][cH:22][c:23]([F:24])[cH:25][cH:26]2)[C:27](=[O:28])[N:29]2[CH2:30][CH2:31][N:32]([CH3:33])[CH2:34][CH2:35]2)[cH:36][cH:37]1\"}",
"molecule": {
"id": "pnv33kf0eenmgnrmcqovau67",
"inchikey": "ZXHTWBBJIBBTTM-CCDWMCETSA-N",
"smiles": "COc1ccc([C@@H]2C[C@H]2NC(=O)CCC[C@H](NC(=O)c2ccc(F)cc2)C(=O)N2CCN(C)CC2)cc1"
},
"children": [
{
"id": "cmisc08ac02un5iddyenrviec",
"routeId": "cmisc08ab02ul5iddnbsygd35",
"moleculeId": "p7yh10olq8jont4u0xrjv4r8",
"parentId": "cmisc08ab02um5iddvzac2oot",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160257662A1;0314;1931214\",\"rsmi\":\"C[O:14][C:12]([CH2:11][CH2:10][CH2:9][C@@H:8]([C:6]([N:5]1[CH2:4][CH2:3][N:2]([CH3:1])[CH2:26][CH2:25]1)=[O:7])[NH:15][C:16](=[O:17])[c:18]1[cH:19][cH:20][c:21]([F:22])[cH:23][cH:24]1)=[O:13]>C1CCOC1.O.[Li+].O>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([C:6](=[O:7])[C@H:8]([CH2:9][CH2:10][CH2:11][C:12](=[O:13])[OH:14])[NH:15][C:16](=[O:17])[c:18]2[cH:19][cH:20][c:21]([F:22])[cH:23][cH:24]2)[CH2:25][CH2:26]1\"}",
"molecule": {
"id": "p7yh10olq8jont4u0xrjv4r8",
"inchikey": "YJMCCHNSFMDJMR-HNNXBMFYSA-N",
"smiles": "CN1CCN(C(=O)[C@H](CCCC(=O)O)NC(=O)c2ccc(F)cc2)CC1"
},
"children": [
{
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"parentId": "cmisc08ac02un5iddyenrviec",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160257662A1;0313;1931213\",\"rsmi\":\"O[C:19]([C@H:8]([CH2:7][CH2:6][CH2:5][C:3]([O:2][CH3:1])=[O:4])[NH:9][C:10](=[O:11])[c:12]1[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]1)=[O:20].[NH:21]1[CH2:22][CH2:23][N:24]([CH3:25])[CH2:26][CH2:27]1>C1CCOC1.CCOP(=O)(OCC)On1nnc2ccccc2c1=O.O=P(O)(O)O.[K+].c1c[nH]cn1>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][CH2:7][C@H:8]([NH:9][C:10](=[O:11])[c:12]1[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]1)[C:19](=[O:20])[N:21]1[CH2:22][CH2:23][N:24]([CH3:25])[CH2:26][CH2:27]1\"}",
"molecule": {
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"inchikey": "YLDBKOHERYEFBK-INIZCTEOSA-N",
"smiles": "COC(=O)CCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCN(C)CC1"
},
"children": [
{
"id": "cmisc08ac02ur5idd7cu3fssv",
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"moleculeId": "y51uux2mzdis194now2yv0ok",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "PVOAHINGSUIXLS-UHFFFAOYSA-N",
"smiles": "CN1CCNCC1"
},
"children": []
},
{
"id": "cmisc08ac02us5iddjz8fxrul",
"routeId": "cmisc08ab02ul5iddnbsygd35",
"moleculeId": "h5s6m8ve55hxpj3ueo8wl4nr",
"parentId": "cmisc08ac02up5iddqzjv0tah",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160257662A1;0307;1931209\",\"rsmi\":\"O[CH3:1].[OH:2][C:3](=[O:4])[CH2:5][CH2:6][CH2:7][C@H:8]([NH:9][C:10](=[O:11])[c:12]1[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]1)[C:19](=[O:20])[OH:21]>CC(=O)Cl.O=C(O)O.[Na+].[Na+]>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][CH2:7][C@H:8]([NH:9][C:10](=[O:11])[c:12]1[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]1)[C:19](=[O:20])[OH:21]\"}",
"molecule": {
"id": "h5s6m8ve55hxpj3ueo8wl4nr",
"inchikey": "PCKMHXIQAXLIGX-NSHDSACASA-N",
"smiles": "COC(=O)CCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)O"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
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},
{
"id": "cmisc08ac02uu5iddgc7q2awv",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160257662A1;0306;1931208\",\"rsmi\":\"Cl[C:9](=[O:10])[c:11]1[cH:12][cH:13][c:14]([F:15])[cH:16][cH:17]1.[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH2:6][C@H:7]([NH2:8])[C:18](=[O:19])[OH:20]>C1COCCO1.Cl.O.O=C(O)O.[Na+].[Na+]>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH2:6][C@H:7]([NH:8][C:9](=[O:10])[c:11]1[cH:12][cH:13][c:14]([F:15])[cH:16][cH:17]1)[C:18](=[O:19])[OH:20]\"}",
"molecule": {
"id": "ul90ok12mk0vivwamnv1w4b9",
"inchikey": "JRYDLSUROLXRNI-JTQLQIEISA-N",
"smiles": "O=C(O)CCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)O"
},
"children": [
{
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"molecule": {
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"smiles": "N[C@@H](CCCC(=O)O)C(=O)O"
},
"children": []
},
{
"id": "cmisc08ad02uw5idd7g6tj3n2",
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"molecule": {
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"smiles": "O=C(Cl)c1ccc(F)cc1"
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}
]
}
]
}
]
}
]
},
{
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"metadata": "{\"ID\":\"US20160257662A1;0323;1931221\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:10][C@H:9]1[C@H:7]([c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:12][cH:11]2)[CH2:8]1>CO.Cl>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C@@H:7]2[CH2:8][C@H:9]2[NH2:10])[cH:11][cH:12]1\"}",
"molecule": {
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]
}
}