Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)CCc1c(/C=C2\C(=O)Nc3ccc(Br)cc32)[nH]c2c1CCCCC2
InChiKey
IKNCCANZZITBQZ-ATVHPVEESA-N
Route Content Hash
50f89bdb10b0b8c3f82269ace00adb5abc40de375e310df9222b683ce5279847
Route Signature
567e1c83d99f4fdbed16fab15a0983fba1799ff31a4c966ebb467422f2ad16f7
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07vq01ae5iddh5sqyjuy",
"signature": "567e1c83d99f4fdbed16fab15a0983fba1799ff31a4c966ebb467422f2ad16f7",
"contentHash": "50f89bdb10b0b8c3f82269ace00adb5abc40de375e310df9222b683ce5279847",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07vq01ad5idd9l99lwit",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02065",
"moleculeId": "afs65k8ceer0pwatsdmsg6t9",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "afs65k8ceer0pwatsdmsg6t9",
"inchikey": "IKNCCANZZITBQZ-ATVHPVEESA-N",
"smiles": "CNC(=O)CCc1c(/C=C2\\C(=O)Nc3ccc(Br)cc32)[nH]c2c1CCCCC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07vq01af5iddmitgv6wf",
"routeId": "cmisc07vq01ae5iddh5sqyjuy",
"moleculeId": "afs65k8ceer0pwatsdmsg6t9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040186160A1;0435;191302\",\"rsmi\":\"O[C:3](=[O:4])[CH2:5][CH2:6][c:7]1[c:8](/[CH:9]=[C:10]2\\\\[C:11](=[O:12])[NH:13][c:14]3[cH:15][cH:16][c:17]([Br:18])[cH:19][c:20]32)[nH:21][c:22]2[c:23]1[CH2:24][CH2:25][CH2:26][CH2:27][CH2:28]2.[CH3:1][NH2:2]>CCN=C=NCCCN(C)C.CN(C)C=O.On1nnc2ccccc21>[CH3:1][NH:2][C:3](=[O:4])[CH2:5][CH2:6][c:7]1[c:8](/[CH:9]=[C:10]2\\\\[C:11](=[O:12])[NH:13][c:14]3[cH:15][cH:16][c:17]([Br:18])[cH:19][c:20]32)[nH:21][c:22]2[c:23]1[CH2:24][CH2:25][CH2:26][CH2:27][CH2:28]2\"}",
"molecule": {
"id": "afs65k8ceer0pwatsdmsg6t9",
"inchikey": "IKNCCANZZITBQZ-ATVHPVEESA-N",
"smiles": "CNC(=O)CCc1c(/C=C2\\C(=O)Nc3ccc(Br)cc32)[nH]c2c1CCCCC2"
},
"children": [
{
"id": "cmisc07vr01ag5iddcvdofql1",
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"isLeaf": true,
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"molecule": {
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"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
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},
{
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"metadata": "{\"ID\":\"US20040186160A1;0362;191274\",\"rsmi\":\"O=[CH:8][c:7]1[c:6]([CH2:5][CH2:4][C:2](=[O:1])[OH:3])[c:22]2[c:21]([nH:20]1)[CH2:27][CH2:26][CH2:25][CH2:24][CH2:23]2.[CH2:9]1[C:10](=[O:11])[NH:12][c:13]2[cH:14][cH:15][c:16]([Br:17])[cH:18][c:19]21>C1CCNCC1.CCO>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][c:6]1[c:7](/[CH:8]=[C:9]2\\\\[C:10](=[O:11])[NH:12][c:13]3[cH:14][cH:15][c:16]([Br:17])[cH:18][c:19]32)[nH:20][c:21]2[c:22]1[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27]2\"}",
"molecule": {
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"inchikey": "BOHXJNWFHQYYPT-WJDWOHSUSA-N",
"smiles": "O=C(O)CCc1c(/C=C2\\C(=O)Nc3ccc(Br)cc32)[nH]c2c1CCCCC2"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040186160A1;0264;191222\",\"rsmi\":\"O=C1CCC(=O)N1[Br:7].[O:1]=[C:2]1[CH2:3][c:4]2[cH:5][cH:6][cH:8][cH:9][c:10]2[NH:11]1>CC#N>[O:1]=[C:2]1[CH2:3][c:4]2[cH:5][c:6]([Br:7])[cH:8][cH:9][c:10]2[NH:11]1\"}",
"molecule": {
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"inchikey": "VIMNAEVMZXIKFL-UHFFFAOYSA-N",
"smiles": "O=C1Cc2cc(Br)ccc2N1"
},
"children": [
{
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"molecule": {
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"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
},
{
"id": "cmisc07vr01al5iddq3m878b5",
"routeId": "cmisc07vq01ae5iddh5sqyjuy",
"moleculeId": "kauenceudour1nnfhuu5ngur",
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"molecule": {
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"inchikey": "JYGFTBXVXVMTGB-UHFFFAOYSA-N",
"smiles": "OC1=Nc2ccccc2C1"
},
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}
]
},
{
"id": "cmisc07vr01aj5idd1frmjlpa",
"routeId": "cmisc07vq01ae5iddh5sqyjuy",
"moleculeId": "pxd31dvt85xcdyi6l7s3smz6",
"parentId": "cmisc07vr01ah5iddppargknx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040186160A1;0255;191218\",\"rsmi\":\"CN(C)[CH:2]=[O:1].[cH:3]1[c:4]([CH2:5][CH2:6][C:7](=[O:8])[OH:9])[c:10]2[c:11]([nH:17]1)[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]2>Cl.ClCCl.O.O=P(Cl)(Cl)Cl>[O:1]=[CH:2][c:3]1[c:4]([CH2:5][CH2:6][C:7](=[O:8])[OH:9])[c:10]2[c:11]([nH:17]1)[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]2\"}",
"molecule": {
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"smiles": "O=Cc1[nH]c2c(c1CCC(=O)O)CCCCC2"
},
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{
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"molecule": {
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"smiles": "CN(C)C=O"
},
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{
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"molecule": {
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"smiles": "O=C(O)CCc1c[nH]c2c1CCCCC2"
},
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}
]
}
]
}
]
}
}