Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1nnc(NC(=O)N[C@H](CO)CCN2CC(Sc3ccc(Cl)cc3)C2)s1
InChiKey
PYVIVOOXXUQBPB-ZDUSSCGKSA-N
Route Content Hash
1c013926e4205df31bd8179da4e0193746e76cee9ff806486343a3f2d379c0d7
Route Signature
14668402c26232a455821fb3a14f6a4c36658080c5d2cc7191e20912206fddfa
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": "cmisc08ch032q5idd3b6enmvd",
"signature": "14668402c26232a455821fb3a14f6a4c36658080c5d2cc7191e20912206fddfa",
"contentHash": "1c013926e4205df31bd8179da4e0193746e76cee9ff806486343a3f2d379c0d7",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08ch032p5iddzvntwqyl",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01973",
"moleculeId": "eq8ofrajqd7y5xbwzetnutkl",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "eq8ofrajqd7y5xbwzetnutkl",
"inchikey": "PYVIVOOXXUQBPB-ZDUSSCGKSA-N",
"smiles": "CCc1nnc(NC(=O)N[C@H](CO)CCN2CC(Sc3ccc(Cl)cc3)C2)s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08ci032r5idd6uv8g8j1",
"routeId": "cmisc08ch032q5idd3b6enmvd",
"moleculeId": "eq8ofrajqd7y5xbwzetnutkl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070043013A1;0185;432874\",\"rsmi\":\"[NH2:10][C@H:11]([CH2:12][OH:13])[CH2:14][CH2:15][N:16]1[CH2:17][CH:18]([S:19][c:20]2[cH:21][cH:22][c:23]([Cl:24])[cH:25][cH:26]2)[CH2:27]1.c1ccc(O[C:8]([NH:7][c:6]2[n:5][n:4][c:3]([CH2:2][CH3:1])[s:28]2)=[O:9])cc1>CS(C)=O>[CH3:1][CH2:2][c:3]1[n:4][n:5][c:6]([NH:7][C:8](=[O:9])[NH:10][C@H:11]([CH2:12][OH:13])[CH2:14][CH2:15][N:16]2[CH2:17][CH:18]([S:19][c:20]3[cH:21][cH:22][c:23]([Cl:24])[cH:25][cH:26]3)[CH2:27]2)[s:28]1\"}",
"molecule": {
"id": "eq8ofrajqd7y5xbwzetnutkl",
"inchikey": "PYVIVOOXXUQBPB-ZDUSSCGKSA-N",
"smiles": "CCc1nnc(NC(=O)N[C@H](CO)CCN2CC(Sc3ccc(Cl)cc3)C2)s1"
},
"children": [
{
"id": "cmisc08ci032s5iddnn1gkr1b",
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"moleculeId": "g2sr6hgexoft4v4ri3r4xsvs",
"parentId": "cmisc08ci032r5idd6uv8g8j1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070043013A1;0163;432858\",\"rsmi\":\"Cl[C:8](=[O:9])[O:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1.[CH3:1][CH2:2][c:3]1[n:4][n:5][c:6]([NH2:7])[s:17]1>ClCCl.c1ccncc1>[CH3:1][CH2:2][c:3]1[n:4][n:5][c:6]([NH:7][C:8](=[O:9])[O:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[s:17]1\"}",
"molecule": {
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"inchikey": "AQVSVNPMMUQBOB-UHFFFAOYSA-N",
"smiles": "CCc1nnc(NC(=O)Oc2ccccc2)s1"
},
"children": [
{
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"parentId": "cmisc08ci032s5iddnn1gkr1b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cw4f6sedgwlhrhfmv8dz40b9",
"inchikey": "QXTRPGAMVIONMK-UHFFFAOYSA-N",
"smiles": "CCc1nnc(N)s1"
},
"children": []
},
{
"id": "cmisc08ci032v5iddgi7s806x",
"routeId": "cmisc08ch032q5idd3b6enmvd",
"moleculeId": "wztzv3c2x4ih5aunzfp4b33w",
"parentId": "cmisc08ci032s5iddnn1gkr1b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wztzv3c2x4ih5aunzfp4b33w",
"inchikey": "AHWALFGBDFAJAI-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Oc1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc08ci032t5iddriulzlts",
"routeId": "cmisc08ch032q5idd3b6enmvd",
"moleculeId": "f21w86wzfuwud5kl23ybc8ox",
"parentId": "cmisc08ci032r5idd6uv8g8j1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070043013A1;0184;432873\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:1][C@H:2]([CH2:3][OH:4])[CH2:5][CH2:6][N:7]1[CH2:8][CH:9]([S:10][c:11]2[cH:12][cH:13][c:14]([Cl:15])[cH:16][cH:17]2)[CH2:18]1>ClCCl.O=C(O)C(F)(F)F>[NH2:1][C@H:2]([CH2:3][OH:4])[CH2:5][CH2:6][N:7]1[CH2:8][CH:9]([S:10][c:11]2[cH:12][cH:13][c:14]([Cl:15])[cH:16][cH:17]2)[CH2:18]1\"}",
"molecule": {
"id": "f21w86wzfuwud5kl23ybc8ox",
"inchikey": "ZFCDDLWCUQJPIE-NSHDSACASA-N",
"smiles": "N[C@H](CO)CCN1CC(Sc2ccc(Cl)cc2)C1"
},
"children": [
{
"id": "cmisc08ci032w5iddbek8zs36",
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"parentId": "cmisc08ci032t5iddriulzlts",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070043013A1;0183;432872\",\"rsmi\":\"CC(C)(C)[SiH2][O:11][C:10](c1ccccc1)(c1ccccc1)[C@@H:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:12][CH2:13][N:14]1[CH2:15][CH:16]([S:17][c:18]2[cH:19][cH:20][c:21]([Cl:22])[cH:23][cH:24]2)[CH2:25]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.F>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@H:9]([CH2:10][OH:11])[CH2:12][CH2:13][N:14]1[CH2:15][CH:16]([S:17][c:18]2[cH:19][cH:20][c:21]([Cl:22])[cH:23][cH:24]2)[CH2:25]1\"}",
"molecule": {
"id": "h1vapyjkzb5woxc59aflnkjf",
"inchikey": "LUXWNHPLZHHBJV-AWEZNQCLSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@H](CO)CCN1CC(Sc2ccc(Cl)cc2)C1"
},
"children": [
{
"id": "cmisc08ci032x5iddpewfdvkg",
"routeId": "cmisc08ch032q5idd3b6enmvd",
"moleculeId": "jahxsam8xfqaxhfv3njwmwdo",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070043013A1;0182;432871\",\"rsmi\":\"I[CH2:11][CH2:10][C@H:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[C:24]([O:25][SiH2:26][C:27]([CH3:28])([CH3:29])[CH3:30])([c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1)[c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1.[NH:12]1[CH2:13][CH:14]([S:15][c:16]2[cH:17][cH:18][c:19]([Cl:20])[cH:21][cH:22]2)[CH2:23]1>CCN(CC)CC.CN(C)C=O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]([CH2:10][CH2:11][N:12]1[CH2:13][CH:14]([S:15][c:16]2[cH:17][cH:18][c:19]([Cl:20])[cH:21][cH:22]2)[CH2:23]1)[C:24]([O:25][SiH2:26][C:27]([CH3:28])([CH3:29])[CH3:30])([c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1)[c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1\"}",
"molecule": {
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"inchikey": "SOPVPEFUVGKHQV-PMERELPUSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](CCN1CC(Sc2ccc(Cl)cc2)C1)C(O[SiH2]C(C)(C)C)(c1ccccc1)c1ccccc1"
},
"children": [
{
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"isLeaf": true,
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"metadata": null,
"molecule": {
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"smiles": "CC(C)(C)OC(=O)N[C@@H](CCI)C(O[SiH2]C(C)(C)C)(c1ccccc1)c1ccccc1"
},
"children": []
},
{
"id": "cmisc08cj032z5iddh15nwsly",
"routeId": "cmisc08ch032q5idd3b6enmvd",
"moleculeId": "szri2nzbmpqvb2pcuf5krbl8",
"parentId": "cmisc08ci032x5iddpewfdvkg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070043013A1;0181;432870\",\"rsmi\":\"c1ccc(C(c2ccccc2)[N:9]2[CH2:8][CH:7]([S:6][c:5]3[cH:4][cH:3][c:2]([Cl:1])[cH:12][cH:11]3)[CH2:10]2)cc1>CC(Cl)OC(=O)Cl.ClCCl>[Cl:1][c:2]1[cH:3][cH:4][c:5]([S:6][CH:7]2[CH2:8][NH:9][CH2:10]2)[cH:11][cH:12]1\"}",
"molecule": {
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"inchikey": "ZUJQOVITJCKCGM-UHFFFAOYSA-N",
"smiles": "Clc1ccc(SC2CNC2)cc1"
},
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{
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"smiles": "Clc1ccc(SC2CN(C(c3ccccc3)c3ccccc3)C2)cc1"
},
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}
]
}
]
}
]
}
]
}
]
}
}