Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@H](CO)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(Cl)cn1
InChiKey
YIFBLFLYDFILGQ-LRDDRELGSA-N
Route Content Hash
4a807d2dd656e575c3552e0ac86303db3ecc4caff5c67d0b28051b0f55b7bef4
Route Signature
24a9f488545f5aae3b82cff96dba231f6b542d47c4d318d2fb854be7499894a8
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": "cmisc07xd01gj5idd84wmfskx",
"signature": "24a9f488545f5aae3b82cff96dba231f6b542d47c4d318d2fb854be7499894a8",
"contentHash": "4a807d2dd656e575c3552e0ac86303db3ecc4caff5c67d0b28051b0f55b7bef4",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07xd01gi5iddasl4ark5",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00993",
"moleculeId": "mta58ccl248kh4a0jd481df9",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "mta58ccl248kh4a0jd481df9",
"inchikey": "YIFBLFLYDFILGQ-LRDDRELGSA-N",
"smiles": "C[C@@H](CO)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(Cl)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07xe01gk5idd20utmjuq",
"routeId": "cmisc07xd01gj5idd84wmfskx",
"moleculeId": "mta58ccl248kh4a0jd481df9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100093757A1;0905;863530\",\"rsmi\":\"CC(C)(C)[Si](C)(C)[O:4][CH2:3][C@H:2]([CH3:1])[O:5][CH2:6][C@H:7]([O:8][c:9]1[c:10]2[cH:11][n:12][n:13](-[c:14]3[n:15][cH:16][cH:17][cH:18][c:19]3[Cl:20])[c:21]2[n:22][cH:23][n:24]1)[C:25](=[O:26])[NH:27][c:28]1[n:29][cH:30][c:31]([Cl:32])[cH:33][cH:34]1>C1CCOC1.Cl.O>[CH3:1][C@@H:2]([CH2:3][OH:4])[O:5][CH2:6][C@H:7]([O:8][c:9]1[c:10]2[cH:11][n:12][n:13](-[c:14]3[n:15][cH:16][cH:17][cH:18][c:19]3[Cl:20])[c:21]2[n:22][cH:23][n:24]1)[C:25](=[O:26])[NH:27][c:28]1[n:29][cH:30][c:31]([Cl:32])[cH:33][cH:34]1\"}",
"molecule": {
"id": "mta58ccl248kh4a0jd481df9",
"inchikey": "YIFBLFLYDFILGQ-LRDDRELGSA-N",
"smiles": "C[C@@H](CO)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(Cl)cn1"
},
"children": [
{
"id": "cmisc07xe01gl5idd3o835ggb",
"routeId": "cmisc07xd01gj5idd84wmfskx",
"moleculeId": "h9hwyasibeevskljtikq9utm",
"parentId": "cmisc07xe01gk5idd20utmjuq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100093757A1;1548;863709\",\"rsmi\":\"CO[C:32]([C@H:14]([CH2:13][O:12][C@@H:2]([CH3:1])[CH2:3][O:4][Si:5]([CH3:6])([CH3:7])[C:8]([CH3:9])([CH3:10])[CH3:11])[O:15][c:16]1[c:17]2[cH:18][n:19][n:20](-[c:21]3[n:22][cH:23][cH:24][cH:25][c:26]3[Cl:27])[c:28]2[n:29][cH:30][n:31]1)=[O:33].[NH2:34][c:35]1[n:36][cH:37][c:38]([Cl:39])[cH:40][cH:41]1>CCOC(C)=O.C[Al](C)C.Cc1ccccc1.O=C(O)C(O)C(O)C(=O)O.[K+].[Na+]>[CH3:1][C@@H:2]([CH2:3][O:4][Si:5]([CH3:6])([CH3:7])[C:8]([CH3:9])([CH3:10])[CH3:11])[O:12][CH2:13][C@H:14]([O:15][c:16]1[c:17]2[cH:18][n:19][n:20](-[c:21]3[n:22][cH:23][cH:24][cH:25][c:26]3[Cl:27])[c:28]2[n:29][cH:30][n:31]1)[C:32](=[O:33])[NH:34][c:35]1[n:36][cH:37][c:38]([Cl:39])[cH:40][cH:41]1\"}",
"molecule": {
"id": "h9hwyasibeevskljtikq9utm",
"inchikey": "CQZUZHALODLDMY-UWJYYQICSA-N",
"smiles": "C[C@@H](CO[Si](C)(C)C(C)(C)C)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(Cl)cn1"
},
"children": [
{
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"moleculeId": "oj6s1wqs352rrorpwsbplqdg",
"parentId": "cmisc07xe01gl5idd3o835ggb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100093757A1;1544;863707\",\"rsmi\":\"Cl[c:20]1[c:21]2[cH:22][n:23][n:24](-[c:25]3[n:26][cH:27][cH:28][cH:29][c:30]3[Cl:31])[c:32]2[n:33][cH:34][n:35]1.[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][O:7][C@@H:8]([CH3:9])[CH2:10][O:11][Si:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[CH3:18])[OH:19]>C1CCOC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.[HH].[Na+]>[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][O:7][C@@H:8]([CH3:9])[CH2:10][O:11][Si:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[CH3:18])[O:19][c:20]1[c:21]2[cH:22][n:23][n:24](-[c:25]3[n:26][cH:27][cH:28][cH:29][c:30]3[Cl:31])[c:32]2[n:33][cH:34][n:35]1\"}",
"molecule": {
"id": "oj6s1wqs352rrorpwsbplqdg",
"inchikey": "FGBMFJAIYKSNKX-YJBOKZPZSA-N",
"smiles": "COC(=O)[C@H](CO[C@@H](C)CO[Si](C)(C)C(C)(C)C)Oc1ncnc2c1cnn2-c1ncccc1Cl"
},
"children": [
{
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"parentId": "cmisc07xe01gm5iddqthjyo10",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100093757A1;1542;863706\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[C@H:5]1[O:6][CH2:7]1.[OH:8][C@@H:9]([CH3:10])[CH2:11][O:12][Si:13]([CH3:14])([CH3:15])[C:16]([CH3:17])([CH3:18])[CH3:19]>CCOC(C)=O.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.[Mg+2]>[CH3:1][O:2][C:3](=[O:4])[C@@H:5]([OH:6])[CH2:7][O:8][C@@H:9]([CH3:10])[CH2:11][O:12][Si:13]([CH3:14])([CH3:15])[C:16]([CH3:17])([CH3:18])[CH3:19]\"}",
"molecule": {
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"inchikey": "GRFINQYXTXMMBE-QWRGUYRKSA-N",
"smiles": "COC(=O)[C@@H](O)CO[C@@H](C)CO[Si](C)(C)C(C)(C)C"
},
"children": [
{
"id": "cmisc07xe01gq5iddh3v89ohr",
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"metadata": null,
"molecule": {
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"inchikey": "YKNYRRVISWJDSR-VKHMYHEASA-N",
"smiles": "COC(=O)[C@@H]1CO1"
},
"children": []
},
{
"id": "cmisc07xf01gr5iddg03zgof2",
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"reactionHash": null,
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"molecule": {
"id": "ohevod1gic6tmfi87eslpyv1",
"inchikey": "BJDDRAYUVSVPPR-QMMMGPOBSA-N",
"smiles": "C[C@H](O)CO[Si](C)(C)C(C)(C)C"
},
"children": []
}
]
},
{
"id": "cmisc07xe01gp5iddvu6251yj",
"routeId": "cmisc07xd01gj5idd84wmfskx",
"moleculeId": "k9v21wgm2y2imm6uy2tqx3jg",
"parentId": "cmisc07xe01gm5iddqthjyo10",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20100093757A1;1180;863602\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:13].O[c:12]1[c:11]2[cH:10][n:9][n:8](-[c:7]3[c:2]([Cl:1])[cH:3][cH:4][cH:5][n:6]3)[c:17]2[n:16][cH:15][n:14]1>>[Cl:1][c:2]1[cH:3][cH:4][cH:5][n:6][c:7]1-[n:8]1[n:9][cH:10][c:11]2[c:12]([Cl:13])[n:14][cH:15][n:16][c:17]12\"}",
"molecule": {
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"inchikey": "NJSBHDMZPBFAHD-UHFFFAOYSA-N",
"smiles": "Clc1cccnc1-n1ncc2c(Cl)ncnc21"
},
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{
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"smiles": "O=P(Cl)(Cl)Cl"
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},
{
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"smiles": "Oc1ncnc2c1cnn2-c1ncccc1Cl"
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}
]
}
]
},
{
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"molecule": {
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"smiles": "Nc1ccc(Cl)cn1"
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}
]
}
]
}
}