Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC[C@H](N)C(=O)NCCCc1cc2ccccc2n1C
InChiKey
NENJTDLNEIPYPB-AWEZNQCLSA-N
Route Signature
bfd9992822662a8f32b7520f701cc84ced44857b67d378c5c6265bdd494f95ee
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00ik03b819ddxpsuxhq8",
"signature": "bfd9992822662a8f32b7520f701cc84ced44857b67d378c5c6265bdd494f95ee",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0aoo02yy7qdd7hs03ovd",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00709",
"moleculeId": "ap1t1j6l5gwv041ihhbeo9kq",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ap1t1j6l5gwv041ihhbeo9kq",
"inchikey": "NENJTDLNEIPYPB-AWEZNQCLSA-N",
"smiles": "CC[C@H](N)C(=O)NCCCc1cc2ccccc2n1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00il03b919dd79q9hvit",
"routeId": "cmisc00ik03b819ddxpsuxhq8",
"moleculeId": "ap1t1j6l5gwv041ihhbeo9kq",
"parentId": null,
"reactionStepId": "tu8h8msme2j44wm2hvjdi49j",
"isLeaf": false,
"molecule": {
"id": "ap1t1j6l5gwv041ihhbeo9kq",
"inchikey": "NENJTDLNEIPYPB-AWEZNQCLSA-N",
"smiles": "CC[C@H](N)C(=O)NCCCc1cc2ccccc2n1C"
},
"reactionStep": {
"id": "tu8h8msme2j44wm2hvjdi49j",
"reactionHash": "af4a32a75199a1e3a49c79879a0d589a68a0d372e4b7d224336009cb303317cf",
"template": null,
"metadata": "{\"ID\":\"US20110152321A1;0231;1073427\",\"rsmi\":\"O=C(C(F)(F)F)[NH:4][C@@H:3]([CH2:2][CH3:1])[C:5](=[O:6])[NH:7][CH2:8][CH2:9][CH2:10][c:11]1[cH:12][c:13]2[cH:14][cH:15][cH:16][cH:17][c:18]2[n:19]1[CH3:20]>C1CCOC1.CO.ClCCl.[Na+].O>[CH3:1][CH2:2][C@H:3]([NH2:4])[C:5](=[O:6])[NH:7][CH2:8][CH2:9][CH2:10][c:11]1[cH:12][c:13]2[cH:14][cH:15][cH:16][cH:17][c:18]2[n:19]1[CH3:20]\"}"
},
"children": [
{
"id": "cmisc00im03ba19ddhs0p00as",
"routeId": "cmisc00ik03b819ddxpsuxhq8",
"moleculeId": "z0as4ibp9k07gmayw6lezyo0",
"parentId": "cmisc00il03b919dd79q9hvit",
"reactionStepId": "g2psyooo0abj025ueoglmnqs",
"isLeaf": false,
"molecule": {
"id": "z0as4ibp9k07gmayw6lezyo0",
"inchikey": "BQRIRDSKYJXGIW-AWEZNQCLSA-N",
"smiles": "CC[C@H](NC(=O)C(F)(F)F)C(=O)NCCCc1cc2ccccc2n1C"
},
"reactionStep": {
"id": "g2psyooo0abj025ueoglmnqs",
"reactionHash": "92fa0d2e31d4009279308e967ce6dc053c6cea0bbda7ee7623ee6339694186a2",
"template": null,
"metadata": "{\"ID\":\"US20110152321A1;0230;1073426\",\"rsmi\":\"I[CH3:26].[CH3:1][CH2:2][C@H:3]([NH:4][C:5](=[O:6])[C:7]([F:8])([F:9])[F:10])[C:11](=[O:12])[NH:13][CH2:14][CH2:15][CH2:16][c:17]1[cH:18][c:19]2[cH:20][cH:21][cH:22][cH:23][c:24]2[nH:25]1>CN(C)C=O.[HH].[Na+]>[CH3:1][CH2:2][C@H:3]([NH:4][C:5](=[O:6])[C:7]([F:8])([F:9])[F:10])[C:11](=[O:12])[NH:13][CH2:14][CH2:15][CH2:16][c:17]1[cH:18][c:19]2[cH:20][cH:21][cH:22][cH:23][c:24]2[n:25]1[CH3:26]\"}"
},
"children": [
{
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"routeId": "cmisc00ik03b819ddxpsuxhq8",
"moleculeId": "ne8a3wj0w23frcrpcj0qxvwq",
"parentId": "cmisc00im03ba19ddhs0p00as",
"reactionStepId": "pidd2kc5mg932zewjdk5tucq",
"isLeaf": false,
"molecule": {
"id": "ne8a3wj0w23frcrpcj0qxvwq",
"inchikey": "DUIDPYCNFUYEPZ-ZDUSSCGKSA-N",
"smiles": "CC[C@H](NC(=O)C(F)(F)F)C(=O)NCCCc1cc2ccccc2[nH]1"
},
"reactionStep": {
"id": "pidd2kc5mg932zewjdk5tucq",
"reactionHash": "7bb6f8a5795ccc4038cc818a77faa52d31793110716993c4a4302cfa710c653c",
"template": null,
"metadata": "{\"ID\":\"US20110152321A1;0227;1073424\",\"rsmi\":\"[CH3:1][CH2:2][C@H:3]([NH:4][C:5](=[O:6])[C:7]([F:8])([F:9])[F:10])[C:11](=[O:12])[NH:13][CH2:14][CH2:15][CH2:16][C:17]#[C:18][c:19]1[cH:20][cH:21][cH:22][cH:23][c:24]1[NH2:25]>CN(C)C=O.Cl[Pd]Cl.N#Cc1ccccc1.N#Cc1ccccc1>[CH3:1][CH2:2][C@H:3]([NH:4][C:5](=[O:6])[C:7]([F:8])([F:9])[F:10])[C:11](=[O:12])[NH:13][CH2:14][CH2:15][CH2:16][c:17]1[cH:18][c:19]2[cH:20][cH:21][cH:22][cH:23][c:24]2[nH:25]1\"}"
},
"children": [
{
"id": "cmisc00im03bd19ddbypscvry",
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"moleculeId": "xfi8n9bm0ohu5rwcg2f390sf",
"parentId": "cmisc00im03bb19dd8ks5apqb",
"reactionStepId": "guhqkaj29dclvet9grnwbv4k",
"isLeaf": false,
"molecule": {
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"inchikey": "XLDJIHHLMWWPJF-AWEZNQCLSA-N",
"smiles": "CC[C@H](NC(=O)C(F)(F)F)C(=O)NCCCC#Cc1ccccc1N"
},
"reactionStep": {
"id": "guhqkaj29dclvet9grnwbv4k",
"reactionHash": "144e734d7d8db68ee56e62f71864e8d180ab5cb36d37440aa6b315cec7adab93",
"template": null,
"metadata": "{\"ID\":\"US20110152321A1;0226;1073423\",\"rsmi\":\"I[c:19]1[c:20]([NH2:21])[cH:22][cH:23][cH:24][cH:25]1.[CH3:1][CH2:2][C@H:3]([NH:4][C:5](=[O:6])[C:7]([F:8])([F:9])[F:10])[C:11](=[O:12])[NH:13][CH2:14][CH2:15][CH2:16][C:17]#[CH:18]>CCNCC.I[Cu]I>[CH3:1][CH2:2][C@H:3]([NH:4][C:5](=[O:6])[C:7]([F:8])([F:9])[F:10])[C:11](=[O:12])[NH:13][CH2:14][CH2:15][CH2:16][C:17]#[C:18][c:19]1[c:20]([NH2:21])[cH:22][cH:23][cH:24][cH:25]1\"}"
},
"children": [
{
"id": "cmisc00im03be19ddgnwv0gdf",
"routeId": "cmisc00ik03b819ddxpsuxhq8",
"moleculeId": "bz8cmdp8rkny6c21eerw97pq",
"parentId": "cmisc00im03bd19ddbypscvry",
"reactionStepId": "bc38enezfmsmhapuwptf5hnx",
"isLeaf": false,
"molecule": {
"id": "bz8cmdp8rkny6c21eerw97pq",
"inchikey": "XMISYRDEBVFJHQ-QMMMGPOBSA-N",
"smiles": "C#CCCCNC(=O)[C@H](CC)NC(=O)C(F)(F)F"
},
"reactionStep": {
"id": "bc38enezfmsmhapuwptf5hnx",
"reactionHash": "fcf45064073c4658ea5df07df03b3aecda4417372e22debc3b2000730f2f14da",
"template": null,
"metadata": "{\"ID\":\"US20110152321A1;0225;1073422\",\"rsmi\":\"O[C:7](=[O:8])[C@H:9]([CH2:10][CH3:11])[NH:12][C:13](=[O:14])[C:15]([F:16])([F:17])[F:18].[CH:1]#[C:2][CH2:3][CH2:4][CH2:5][NH2:6]>CCN(CC)CC.CCN=C=NCCCN(C)C.CN(C)C=O.CN(C)c1ccncc1.Cl.O.On1nnc2ccccc21>[CH:1]#[C:2][CH2:3][CH2:4][CH2:5][NH:6][C:7](=[O:8])[C@H:9]([CH2:10][CH3:11])[NH:12][C:13](=[O:14])[C:15]([F:16])([F:17])[F:18]\"}"
},
"children": [
{
"id": "cmisc00im03bg19ddl7bxvt76",
"routeId": "cmisc00ik03b819ddxpsuxhq8",
"moleculeId": "x9m3ekcibg9qk4ig074nrymw",
"parentId": "cmisc00im03be19ddgnwv0gdf",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "x9m3ekcibg9qk4ig074nrymw",
"inchikey": "LMDDPGHBJXJGAC-UHFFFAOYSA-N",
"smiles": "C#CCCCN"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00im03bh19ddzvwsrvm6",
"routeId": "cmisc00ik03b819ddxpsuxhq8",
"moleculeId": "xcluj9zyv81gg2odzqshdo0i",
"parentId": "cmisc00im03be19ddgnwv0gdf",
"reactionStepId": "ikx5xgkl3b2rjq58vyxljzl3",
"isLeaf": false,
"molecule": {
"id": "xcluj9zyv81gg2odzqshdo0i",
"inchikey": "PEHBBHOVUUQKHN-VKHMYHEASA-N",
"smiles": "CC[C@H](NC(=O)C(F)(F)F)C(=O)O"
},
"reactionStep": {
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"reactionHash": "1fe2b8e6c2a17fd6784538609e5440868e914df73a50ab198c91367bd20f9c6c",
"template": null,
"metadata": "{\"ID\":\"US20110152321A1;0224;1073421\",\"rsmi\":\"O=C(O[C:5](=[O:6])[C:7]([F:8])([F:9])[F:10])C(F)(F)F.[CH3:1][CH2:2][C@H:3]([NH2:4])[C:11](=[O:12])[OH:13]>ClCCl>[CH3:1][CH2:2][C@H:3]([NH:4][C:5](=[O:6])[C:7]([F:8])([F:9])[F:10])[C:11](=[O:12])[OH:13]\"}"
},
"children": [
{
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"routeId": "cmisc00ik03b819ddxpsuxhq8",
"moleculeId": "c1ugzhuwpziy33rw5303k5ww",
"parentId": "cmisc00im03bh19ddzvwsrvm6",
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"isLeaf": true,
"molecule": {
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"inchikey": "QWCKQJZIFLGMSD-VKHMYHEASA-N",
"smiles": "CC[C@H](N)C(=O)O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00in03bj19ddkqjw51kt",
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"molecule": {
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"smiles": "O=C(OC(=O)C(F)(F)F)C(F)(F)F"
},
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}
]
}
]
},
{
"id": "cmisc00im03bf19dde0xtzsth",
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"molecule": {
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"inchikey": "UBPDKIDWEADHPP-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1I"
},
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"children": []
}
]
}
]
},
{
"id": "cmisc00im03bc19ddmdane5dm",
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"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
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"molecule": {
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"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
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}
]
}
]
}
}