Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(-c2ccc(C[C@@H](C#N)NC(=O)C3(NC(=O)OC(C)(C)C)CCOCC3)cc2)ccc1C#N
InChiKey
RFZSLONSOOGOLF-DEOSSOPVSA-N
Route Content Hash
8751b96608b04e3025e0c61d7cd47975116291752beca67cb26a49e99bca6191
Route Signature
bfe6e97bc3d7d3f0a4983d32bbbe3fc5d1e80817c182e05c15cd66e9dd267d16
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00ot041c19ddenwsx62s",
"signature": "bfe6e97bc3d7d3f0a4983d32bbbe3fc5d1e80817c182e05c15cd66e9dd267d16",
"contentHash": "8751b96608b04e3025e0c61d7cd47975116291752beca67cb26a49e99bca6191",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00os041b19dd3l1v77ql",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02988",
"moleculeId": "lranmta0jse304hsbcffwokn",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lranmta0jse304hsbcffwokn",
"inchikey": "RFZSLONSOOGOLF-DEOSSOPVSA-N",
"smiles": "Cc1cc(-c2ccc(C[C@@H](C#N)NC(=O)C3(NC(=O)OC(C)(C)C)CCOCC3)cc2)ccc1C#N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc00ot041c19ddenwsx62s",
"moleculeId": "lranmta0jse304hsbcffwokn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100286118A1;0457;969985\",\"rsmi\":\"O=[C:15]([C@H:14]([CH2:13][c:12]1[cH:11][cH:10][c:9](-[c:8]2[cH:7][cH:6][c:3]([C:4]#[N:5])[c:2]([CH3:1])[cH:36]2)[cH:35][cH:34]1)[NH:17][C:18](=[O:19])[C:20]1([NH:21][C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[CH2:29][CH2:30][O:31][CH2:32][CH2:33]1)[NH2:16]>CC[N+](CC)(CC)S(=O)(=O)N=C([O-])OC.ClCCl>[CH3:1][c:2]1[c:3]([C:4]#[N:5])[cH:6][cH:7][c:8](-[c:9]2[cH:10][cH:11][c:12]([CH2:13][C@@H:14]([C:15]#[N:16])[NH:17][C:18](=[O:19])[C:20]3([NH:21][C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[CH2:29][CH2:30][O:31][CH2:32][CH2:33]3)[cH:34][cH:35]2)[cH:36]1\"}",
"molecule": {
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"inchikey": "RFZSLONSOOGOLF-DEOSSOPVSA-N",
"smiles": "Cc1cc(-c2ccc(C[C@@H](C#N)NC(=O)C3(NC(=O)OC(C)(C)C)CCOCC3)cc2)ccc1C#N"
},
"children": [
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100286118A1;0454;969984\",\"rsmi\":\"Br[c:8]1[cH:7][cH:6][c:3]([C:4]#[N:5])[c:2]([CH3:1])[cH:37]1.CC1(C)OB([c:9]2[cH:10][cH:11][c:12]([CH2:13][C@H:14]([NH:15][C:16](=[O:17])[C:18]3([NH:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[CH2:27][CH2:28][O:29][CH2:30][CH2:31]3)[C:32]([NH2:33])=[O:34])[cH:35][cH:36]2)OC1(C)C>CC#N.O=C(O)O.[Na+].[Na+]>[CH3:1][c:2]1[c:3]([C:4]#[N:5])[cH:6][cH:7][c:8](-[c:9]2[cH:10][cH:11][c:12]([CH2:13][C@H:14]([NH:15][C:16](=[O:17])[C:18]3([NH:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[CH2:27][CH2:28][O:29][CH2:30][CH2:31]3)[C:32]([NH2:33])=[O:34])[cH:35][cH:36]2)[cH:37]1\"}",
"molecule": {
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"inchikey": "RBZRZOSNSYCXPJ-QHCPKHFHSA-N",
"smiles": "Cc1cc(-c2ccc(C[C@H](NC(=O)C3(NC(=O)OC(C)(C)C)CCOCC3)C(N)=O)cc2)ccc1C#N"
},
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"molecule": {
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"inchikey": "QPADCMLLFLILNL-IBGZPJMESA-N",
"smiles": "CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(N)=O)CCOCC1"
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{
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"metadata": "{\"ID\":\"US20100286118A1;0628;970027\",\"rsmi\":\"O[C:10]([C:9]1([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:25][CH2:26][O:27][CH2:28][CH2:29]1)=[O:11].[NH2:12][C@@H:13]([CH2:14][c:15]1[cH:16][cH:17][c:18]([I:19])[cH:20][cH:21]1)[C:22]([NH2:23])=[O:24]>CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(C(C)C)C(C)C.CN(C)C=O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C:9]1([C:10](=[O:11])[NH:12][C@@H:13]([CH2:14][c:15]2[cH:16][cH:17][c:18]([I:19])[cH:20][cH:21]2)[C:22]([NH2:23])=[O:24])[CH2:25][CH2:26][O:27][CH2:28][CH2:29]1\"}",
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{
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"metadata": "{\"ID\":\"US20100286118A1;0234;969943\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:5][C@H:4]([C:2]([NH2:1])=[O:3])[CH2:6][c:7]1[cH:8][cH:9][c:10]([I:11])[cH:12][cH:13]1>ClCCl.O=C(O)C(F)(F)F>[NH2:1][C:2](=[O:3])[C@@H:4]([NH2:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([I:11])[cH:12][cH:13]1\"}",
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{
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}