Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=CCc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F
InChiKey
BJRXXFPSPBHKSF-UHFFFAOYSA-N
Route Content Hash
e74acbddd18a337f9bc028032d73b47962c33bc80e88d823c76b9fb2f45c19ce
Route Signature
f2ef559e71d2c53c9115274c1e3e844fa5e6df61ca0480a653df7bffdc259a00
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0awa03sq7qddrdx75j6b",
"signature": "f2ef559e71d2c53c9115274c1e3e844fa5e6df61ca0480a653df7bffdc259a00",
"contentHash": "e74acbddd18a337f9bc028032d73b47962c33bc80e88d823c76b9fb2f45c19ce",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0awa03sp7qdd3iozwi61",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00704",
"moleculeId": "bnb06pr01bod9a82kyyruhd0",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "bnb06pr01bod9a82kyyruhd0",
"inchikey": "BJRXXFPSPBHKSF-UHFFFAOYSA-N",
"smiles": "O=CCc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0awb03sr7qddv938t1md",
"routeId": "cmisc0awa03sq7qddrdx75j6b",
"moleculeId": "bnb06pr01bod9a82kyyruhd0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050159457A1;0245;269235\",\"rsmi\":\"[OH:1][CH2:2][CH2:3][c:4]1[c:5]([F:6])[c:7]([NH:8][CH2:9][C:10]([F:11])([F:12])[c:13]2[cH:14][cH:15][c:16]([F:17])[c:18]3[cH:19][cH:20][cH:21][cH:22][c:23]23)[cH:24][cH:25][c:26]1[Cl:27]>CCN(C(C)C)C(C)C.CS(C)=O.ClCCl>[O:1]=[CH:2][CH2:3][c:4]1[c:5]([F:6])[c:7]([NH:8][CH2:9][C:10]([F:11])([F:12])[c:13]2[cH:14][cH:15][c:16]([F:17])[c:18]3[cH:19][cH:20][cH:21][cH:22][c:23]23)[cH:24][cH:25][c:26]1[Cl:27]\"}",
"molecule": {
"id": "bnb06pr01bod9a82kyyruhd0",
"inchikey": "BJRXXFPSPBHKSF-UHFFFAOYSA-N",
"smiles": "O=CCc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F"
},
"children": [
{
"id": "cmisc0awb03ss7qdd3vrurh44",
"routeId": "cmisc0awa03sq7qddrdx75j6b",
"moleculeId": "ug9avjbrteo4nqkcfm8fwvbg",
"parentId": "cmisc0awb03sr7qddv938t1md",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050159457A1;0243;269234\",\"rsmi\":\"O=[C:9]([NH:8][c:7]1[c:5]([F:6])[c:4]([CH2:3][CH2:2][OH:1])[c:26]([Cl:27])[cH:25][cH:24]1)[C:10]([F:11])([F:12])[c:13]1[cH:14][cH:15][c:16]([F:17])[c:18]2[cH:19][cH:20][cH:21][cH:22][c:23]12>B.C1CCOC1.C1CCOC1.O.O=C(O)O.[Na+]>[OH:1][CH2:2][CH2:3][c:4]1[c:5]([F:6])[c:7]([NH:8][CH2:9][C:10]([F:11])([F:12])[c:13]2[cH:14][cH:15][c:16]([F:17])[c:18]3[cH:19][cH:20][cH:21][cH:22][c:23]23)[cH:24][cH:25][c:26]1[Cl:27]\"}",
"molecule": {
"id": "ug9avjbrteo4nqkcfm8fwvbg",
"inchikey": "BNOZAIVHGBGDDN-UHFFFAOYSA-N",
"smiles": "OCCc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F"
},
"children": [
{
"id": "cmisc0awb03st7qddvqzm8im8",
"routeId": "cmisc0awa03sq7qddrdx75j6b",
"moleculeId": "o8h9z169jp6trd71qy5p1edn",
"parentId": "cmisc0awb03ss7qdd3vrurh44",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050159457A1;0241;269233\",\"rsmi\":\"N[c:11]1[c:7]([CH2:8][CH2:9][OH:10])[c:5]([F:6])[c:4]([NH:3][C:2](=[O:1])[C:15]([F:16])([F:17])[c:18]2[cH:19][cH:20][c:21]([F:22])[c:23]3[cH:24][cH:25][cH:26][cH:27][c:28]23)[cH:14][cH:13]1.[ClH:12]>CC#N.CC(C)(C)ON=O.Cl[Cu]Cl>[O:1]=[C:2]([NH:3][c:4]1[c:5]([F:6])[c:7]([CH2:8][CH2:9][OH:10])[c:11]([Cl:12])[cH:13][cH:14]1)[C:15]([F:16])([F:17])[c:18]1[cH:19][cH:20][c:21]([F:22])[c:23]2[cH:24][cH:25][cH:26][cH:27][c:28]12\"}",
"molecule": {
"id": "o8h9z169jp6trd71qy5p1edn",
"inchikey": "CMPRBOBYFVRBJI-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(Cl)c(CCO)c1F)C(F)(F)c1ccc(F)c2ccccc12"
},
"children": [
{
"id": "cmisc0awb03su7qdd7g7i8ehy",
"routeId": "cmisc0awa03sq7qddrdx75j6b",
"moleculeId": "a928q1fe8egvaewipyehzm4h",
"parentId": "cmisc0awb03st7qddvqzm8im8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a928q1fe8egvaewipyehzm4h",
"inchikey": "VEXZGXHMUGYJMC-UHFFFAOYSA-N",
"smiles": "Cl"
},
"children": []
},
{
"id": "cmisc0awc03sv7qdded7vduwr",
"routeId": "cmisc0awa03sq7qddrdx75j6b",
"moleculeId": "z9fi8aaxgusro1iv5243bmh6",
"parentId": "cmisc0awb03st7qddvqzm8im8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050159457A1;0239;269232\",\"rsmi\":\"CC(=O)[O:6][CH2:5][CH2:4][c:3]1[c:2]([NH2:1])[cH:28][cH:27][c:9]([NH:10][C:11](=[O:12])[C:13]([F:14])([F:15])[c:16]2[cH:17][cH:18][c:19]([F:20])[c:21]3[cH:22][cH:23][cH:24][cH:25][c:26]23)[c:7]1[F:8]>C1CCOC1.CO.O.O=C(O)O.[K+].[K+]>[NH2:1][c:2]1[c:3]([CH2:4][CH2:5][OH:6])[c:7]([F:8])[c:9]([NH:10][C:11](=[O:12])[C:13]([F:14])([F:15])[c:16]2[cH:17][cH:18][c:19]([F:20])[c:21]3[cH:22][cH:23][cH:24][cH:25][c:26]23)[cH:27][cH:28]1\"}",
"molecule": {
"id": "z9fi8aaxgusro1iv5243bmh6",
"inchikey": "IOCBPJJHCXNFAR-UHFFFAOYSA-N",
"smiles": "Nc1ccc(NC(=O)C(F)(F)c2ccc(F)c3ccccc23)c(F)c1CCO"
},
"children": [
{
"id": "cmisc0awc03sw7qddlbztkbsp",
"routeId": "cmisc0awa03sq7qddrdx75j6b",
"moleculeId": "uxiwduohy7epp2t9mf3tesqo",
"parentId": "cmisc0awc03sv7qdded7vduwr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050159457A1;0237;269231\",\"rsmi\":\"O=[N+:9]([O-])[c:8]1[c:7]([CH2:6][CH2:5][O:4][C:2]([CH3:1])=[O:3])[c:30]([F:31])[c:12]([NH:13][C:14](=[O:15])[C:16]([F:17])([F:18])[c:19]2[cH:20][cH:21][c:22]([F:23])[c:24]3[cH:25][cH:26][cH:27][cH:28][c:29]23)[cH:11][cH:10]1>C1CCOC1.CCO.[Pd]>[CH3:1][C:2](=[O:3])[O:4][CH2:5][CH2:6][c:7]1[c:8]([NH2:9])[cH:10][cH:11][c:12]([NH:13][C:14](=[O:15])[C:16]([F:17])([F:18])[c:19]2[cH:20][cH:21][c:22]([F:23])[c:24]3[cH:25][cH:26][cH:27][cH:28][c:29]23)[c:30]1[F:31]\"}",
"molecule": {
"id": "uxiwduohy7epp2t9mf3tesqo",
"inchikey": "JWZABUXLLSINCW-UHFFFAOYSA-N",
"smiles": "CC(=O)OCCc1c(N)ccc(NC(=O)C(F)(F)c2ccc(F)c3ccccc23)c1F"
},
"children": [
{
"id": "cmisc0awc03sx7qdd2d80gr0a",
"routeId": "cmisc0awa03sq7qddrdx75j6b",
"moleculeId": "rng0yxtsl1ohf2daua8xxk7a",
"parentId": "cmisc0awc03sw7qddlbztkbsp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050159457A1;0235;269230\",\"rsmi\":\"Cl[C:12](=[O:13])[C:14]([F:15])([F:16])[c:17]1[cH:18][cH:19][c:20]([F:21])[c:22]2[cH:23][cH:24][cH:25][cH:26][c:27]12.[CH3:1][C:2](=[O:3])[O:4][CH2:5][CH2:6][c:7]1[c:8]([F:9])[c:10]([NH2:11])[cH:28][cH:29][c:30]1[N+:31](=[O:32])[O-:33]>CCN(C(C)C)C(C)C.ClCCl.O=C(Cl)C(=O)Cl.O=C(O)C(F)(F)c1ccc(F)c2ccccc12>[CH3:1][C:2](=[O:3])[O:4][CH2:5][CH2:6][c:7]1[c:8]([F:9])[c:10]([NH:11][C:12](=[O:13])[C:14]([F:15])([F:16])[c:17]2[cH:18][cH:19][c:20]([F:21])[c:22]3[cH:23][cH:24][cH:25][cH:26][c:27]23)[cH:28][cH:29][c:30]1[N+:31](=[O:32])[O-:33]\"}",
"molecule": {
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"inchikey": "QNKPNTSFDQJRRD-UHFFFAOYSA-N",
"smiles": "CC(=O)OCCc1c([N+](=O)[O-])ccc(NC(=O)C(F)(F)c2ccc(F)c3ccccc23)c1F"
},
"children": [
{
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"routeId": "cmisc0awa03sq7qddrdx75j6b",
"moleculeId": "tsyldkkifbd0omqpkt630dzv",
"parentId": "cmisc0awc03sx7qdd2d80gr0a",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050159457A1;0198;269216\",\"rsmi\":\"Cl[C:2]([CH3:1])=[O:3].[OH:4][CH2:5][CH2:6][c:7]1[c:8]([F:9])[c:10]([NH2:11])[cH:12][cH:13][c:14]1[N+:15](=[O:16])[O-:17]>C1CCOC1.CCN(C(C)C)C(C)C>[CH3:1][C:2](=[O:3])[O:4][CH2:5][CH2:6][c:7]1[c:8]([F:9])[c:10]([NH2:11])[cH:12][cH:13][c:14]1[N+:15](=[O:16])[O-:17]\"}",
"molecule": {
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"inchikey": "RVMBKXDPFCNDKF-UHFFFAOYSA-N",
"smiles": "CC(=O)OCCc1c([N+](=O)[O-])ccc(N)c1F"
},
"children": [
{
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"molecule": {
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"smiles": "CC(=O)Cl"
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{
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"metadata": null,
"molecule": {
"id": "zv5thobtgxafuzosr21dhjan",
"inchikey": "BJCALCRAOQNOBJ-UHFFFAOYSA-N",
"smiles": "Nc1ccc([N+](=O)[O-])c(CCO)c1F"
},
"children": []
}
]
},
{
"id": "cmisc0awc03sz7qddswoyy09h",
"routeId": "cmisc0awa03sq7qddrdx75j6b",
"moleculeId": "celxtilz74v5mgl1fpkeijtc",
"parentId": "cmisc0awc03sx7qdd2d80gr0a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "celxtilz74v5mgl1fpkeijtc",
"inchikey": "OYOJIYJOEBNFJU-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(F)(F)c1ccc(F)c2ccccc12"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
]
}
}