Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1cccc(COc2cc3n(n2)CCN(C(=O)c2ccc(F)cc2)C3)c1
InChiKey
SLTLMZSVIDPFOM-UHFFFAOYSA-N
Route Signature
cd438ad567d583853a1610f640c816650fa33876ba9940796cb723cef4465345
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0atq03jb7qddkyjypftb",
"signature": "cd438ad567d583853a1610f640c816650fa33876ba9940796cb723cef4465345",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0atq03ja7qddwu6t1fg6",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00636",
"moleculeId": "cs7k2g3pzrl4spt1o3t45ya6",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "cs7k2g3pzrl4spt1o3t45ya6",
"inchikey": "SLTLMZSVIDPFOM-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(COc2cc3n(n2)CCN(C(=O)c2ccc(F)cc2)C3)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0atr03jc7qddrdoz345i",
"routeId": "cmisc0atq03jb7qddkyjypftb",
"moleculeId": "cs7k2g3pzrl4spt1o3t45ya6",
"parentId": null,
"reactionStepId": "z4p0v3gqnmr0mdd8k35e8xl2",
"isLeaf": false,
"molecule": {
"id": "cs7k2g3pzrl4spt1o3t45ya6",
"inchikey": "SLTLMZSVIDPFOM-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(COc2cc3n(n2)CCN(C(=O)c2ccc(F)cc2)C3)c1"
},
"reactionStep": {
"id": "z4p0v3gqnmr0mdd8k35e8xl2",
"reactionHash": "2a57d0f56c2e337eb639f8a5a2673158848ac2e1b2efadd5d691f32e316d2703",
"template": null,
"metadata": "{\"ID\":\"US20150216863A1;0647;1729680\",\"rsmi\":\"Br[CH2:6][c:5]1[cH:4][c:3]([C:2]#[N:1])[cH:28][cH:27][cH:26]1.[OH:7][c:8]1[n:9][n:10]2[c:24]([cH:25]1)[CH2:23][N:13]([C:14](=[O:15])[c:16]1[cH:17][cH:18][c:19]([F:20])[cH:21][cH:22]1)[CH2:12][CH2:11]2>CC#N.O.O=C(O)O.[Cs+].[Cs+]>[N:1]#[C:2][c:3]1[cH:4][c:5]([CH2:6][O:7][c:8]2[n:9][n:10]3[c:24]([cH:25]2)[CH2:23][N:13]([C:14](=[O:15])[c:16]2[cH:17][cH:18][c:19]([F:20])[cH:21][cH:22]2)[CH2:12][CH2:11]3)[cH:26][cH:27][cH:28]1\"}"
},
"children": [
{
"id": "cmisc0atr03jd7qddl38cy3o5",
"routeId": "cmisc0atq03jb7qddkyjypftb",
"moleculeId": "cite99t878tlxrwgd5wtnnlx",
"parentId": "cmisc0atr03jc7qddrdoz345i",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "cite99t878tlxrwgd5wtnnlx",
"inchikey": "CVKOOKPNCVYHNY-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(CBr)c1"
},
"reactionStep": null,
"children": []
},
{
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"routeId": "cmisc0atq03jb7qddkyjypftb",
"moleculeId": "dsq4v0is1hz2x4e0xr39bfyz",
"parentId": "cmisc0atr03jc7qddrdoz345i",
"reactionStepId": "xb75puteg4b648bxb3ai0wg9",
"isLeaf": false,
"molecule": {
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"inchikey": "FRHQVKUOMGGLRF-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(F)cc1)N1CCn2nc(O)cc2C1"
},
"reactionStep": {
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"reactionHash": "23c990d95c5162e90e0e5c5070df738443d4c497b4547a10a6751e9247cfb47e",
"template": null,
"metadata": "{\"ID\":\"US20150216863A1;0637;1729675\",\"rsmi\":\"c1ccc(C[O:16][c:15]2[n:14][n:13]3[c:18]([cH:17]2)[CH2:19][N:10]([C:2](=[O:1])[c:3]2[cH:4][cH:5][c:6]([F:7])[cH:8][cH:9]2)[CH2:11][CH2:12]3)cc1>CCOC(C)=O.CN(C)C=O.O.O.[Pd+2]>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([F:7])[cH:8][cH:9]1)[N:10]1[CH2:11][CH2:12][n:13]2[n:14][c:15]([OH:16])[cH:17][c:18]2[CH2:19]1\"}"
},
"children": [
{
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"moleculeId": "db06ktemaeo2qmkrly3y1qap",
"parentId": "cmisc0atr03je7qddjj32bm2v",
"reactionStepId": "q72lxt446hu5b0yewq2xfbih",
"isLeaf": false,
"molecule": {
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"inchikey": "NDQXNIXEHMWTTA-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(F)cc1)N1CCn2nc(OCc3ccccc3)cc2C1"
},
"reactionStep": {
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"reactionHash": "a64d85232a0eb421bcbc5e5f688d4de2e6838490b279422528b143b342e7098b",
"template": null,
"metadata": "{\"ID\":\"US20150216863A1;0643;1729678\",\"rsmi\":\"Cl[C:2](=[O:1])[c:3]1[cH:4][cH:5][c:6]([F:7])[cH:8][cH:9]1.[NH:10]1[CH2:11][CH2:12][n:13]2[n:14][c:15]([O:16][CH2:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[cH:24][c:25]2[CH2:26]1>CCN(CC)CC.ClCCl.O=C(O)O.[Na+].[Na+]>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([F:7])[cH:8][cH:9]1)[N:10]1[CH2:11][CH2:12][n:13]2[n:14][c:15]([O:16][CH2:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[cH:24][c:25]2[CH2:26]1\"}"
},
"children": [
{
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"moleculeId": "jv7f8hev00ihe9nx1zeael9j",
"parentId": "cmisc0atr03jf7qdda6nilo35",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "CZKLEJHVLCMVQR-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccc(F)cc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0ats03jh7qdd5zzde488",
"routeId": "cmisc0atq03jb7qddkyjypftb",
"moleculeId": "wru9rutg0pf20pexvgexwjjh",
"parentId": "cmisc0atr03jf7qdda6nilo35",
"reactionStepId": "uorus5d7co0e588t0867vaif",
"isLeaf": false,
"molecule": {
"id": "wru9rutg0pf20pexvgexwjjh",
"inchikey": "LGRGITIRDDBIFM-UHFFFAOYSA-N",
"smiles": "c1ccc(COc2cc3n(n2)CCNC3)cc1"
},
"reactionStep": {
"id": "uorus5d7co0e588t0867vaif",
"reactionHash": "c01c9e78b01afbfa3ab87e88f95fe922f0bb7d185d0cd32741f1c3f6e754d9c1",
"template": null,
"metadata": "{\"ID\":\"US20150216863A1;0629;1729674\",\"rsmi\":\"O=[C:13]1[NH:12][CH2:11][CH2:10][n:9]2[n:8][c:7]([O:6][CH2:5][c:4]3[cH:3][cH:2][cH:1][cH:17][cH:16]3)[cH:15][c:14]21>C1CCOC1.CCOC(C)=O.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[cH:1]1[cH:2][cH:3][c:4]([CH2:5][O:6][c:7]2[n:8][n:9]3[c:14]([cH:15]2)[CH2:13][NH:12][CH2:11][CH2:10]3)[cH:16][cH:17]1\"}"
},
"children": [
{
"id": "cmisc0ats03ji7qddwqfkpmq8",
"routeId": "cmisc0atq03jb7qddkyjypftb",
"moleculeId": "gy6qbcyb7oqbk61qsx1vrv8y",
"parentId": "cmisc0ats03jh7qdd5zzde488",
"reactionStepId": "cgfzhclraz5fohr9ciwzmu8w",
"isLeaf": false,
"molecule": {
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"inchikey": "JRAJNRPOOOHQBB-UHFFFAOYSA-N",
"smiles": "O=C1NCCn2nc(OCc3ccccc3)cc21"
},
"reactionStep": {
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"reactionHash": "78bfafabe49ce4723b572e8f3338680b3d55cd632820ac14393ae2f2ca08838a",
"template": null,
"metadata": "{\"ID\":\"US20150216863A1;0621;1729673\",\"rsmi\":\"CCO[C:2](=[O:1])[c:18]1[n:6]([CH2:5][CH2:4][NH:3]C(=O)OC(C)(C)C)[n:7][c:8]([O:9][CH2:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:17]1>C1COCCO1.Cl.O.O=C(O)O.[Na+].[Na+]>[O:1]=[C:2]1[NH:3][CH2:4][CH2:5][n:6]2[n:7][c:8]([O:9][CH2:10][c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[cH:17][c:18]21\"}"
},
"children": [
{
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"moleculeId": "px4w381zssjji0lou9yz7cbj",
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"molecule": {
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"inchikey": "VVVCZKNVAUTSIC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(OCc2ccccc2)nn1CCNC(=O)OC(C)(C)C"
},
"reactionStep": {
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"template": null,
"metadata": "{\"ID\":\"US20150216863A1;0611;1729670\",\"rsmi\":\"Br[CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([OH:9])[n:17][n:18]1[CH2:19][CH2:20][NH:21][C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28]>CC#N.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([O:9][CH2:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[n:17][n:18]1[CH2:19][CH2:20][NH:21][C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28]\"}"
},
"children": [
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"molecule": {
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"smiles": "BrCc1ccccc1"
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{
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}
]
}
]
}
]
}
]
}
]
}
]
}
}