Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2ccc(F)cc2)Cc2nc3c(c(=O)[nH]2)COCC3)CC1
InChiKey
GNEZFZTYMMBMNW-UHFFFAOYSA-N
Route Content Hash
ebbc851000afe4339faf60e98d05ead4f0f92304c9692cbc2d7990e483a287be
Route Signature
e2babc58c76019f86d3fc7399fb7ea80286f599415f11bdf78d26218fdf9c267
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07xu01i35idd1uc4jbbj",
"signature": "e2babc58c76019f86d3fc7399fb7ea80286f599415f11bdf78d26218fdf9c267",
"contentHash": "ebbc851000afe4339faf60e98d05ead4f0f92304c9692cbc2d7990e483a287be",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07xu01i25iddw5o8omc8",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01265",
"moleculeId": "qokkcbs42vhayfrnfpcucanq",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "qokkcbs42vhayfrnfpcucanq",
"inchikey": "GNEZFZTYMMBMNW-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2ccc(F)cc2)Cc2nc3c(c(=O)[nH]2)COCC3)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07xv01i45iddzz04odna",
"routeId": "cmisc07xu01i35idd1uc4jbbj",
"moleculeId": "qokkcbs42vhayfrnfpcucanq",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09181266B2;0618;1693451\",\"rsmi\":\"O[C:15](=[O:16])[CH2:17][N:18]1[CH2:19][CH2:20][CH:21]([C:22](=[O:23])[c:24]2[cH:25][cH:26][c:27]([F:28])[cH:29][cH:30]2)[CH2:31][CH2:32]1.[O:1]=[c:2]1[nH:3][c:4]([CH2:5][NH:6][CH2:7][c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[n:33][c:34]2[c:35]1[CH2:36][O:37][CH2:38][CH2:39]2>>[O:1]=[c:2]1[nH:3][c:4]([CH2:5][N:6]([CH2:7][c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[C:15](=[O:16])[CH2:17][N:18]2[CH2:19][CH2:20][CH:21]([C:22](=[O:23])[c:24]3[cH:25][cH:26][c:27]([F:28])[cH:29][cH:30]3)[CH2:31][CH2:32]2)[n:33][c:34]2[c:35]1[CH2:36][O:37][CH2:38][CH2:39]2\"}",
"molecule": {
"id": "qokkcbs42vhayfrnfpcucanq",
"inchikey": "GNEZFZTYMMBMNW-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2ccc(F)cc2)Cc2nc3c(c(=O)[nH]2)COCC3)CC1"
},
"children": [
{
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"parentId": "cmisc07xv01i45iddzz04odna",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09181266B2;0448;1693389\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH2:4][N:5]1[CH2:6][CH2:7][CH:8]([C:9](=[O:10])[c:11]2[cH:12][cH:13][c:14]([F:15])[cH:16][cH:17]2)[CH2:18][CH2:19]1>CCO.Cl.O.[Na+].O>[O:1]=[C:2]([OH:3])[CH2:4][N:5]1[CH2:6][CH2:7][CH:8]([C:9](=[O:10])[c:11]2[cH:12][cH:13][c:14]([F:15])[cH:16][cH:17]2)[CH2:18][CH2:19]1\"}",
"molecule": {
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"inchikey": "DWYCQVSHMHQPSR-UHFFFAOYSA-N",
"smiles": "O=C(O)CN1CCC(C(=O)c2ccc(F)cc2)CC1"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US09181266B2;0446;1693388\",\"rsmi\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[NH:7]1[CH2:8][CH2:9][CH:10]([C:11](=[O:12])[c:13]2[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]2)[CH2:20][CH2:21]1>CC#N.CCN(CC)CC.Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][N:7]1[CH2:8][CH2:9][CH:10]([C:11](=[O:12])[c:13]2[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]2)[CH2:20][CH2:21]1\"}",
"molecule": {
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"inchikey": "DJEAJNZQTSBMFP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1"
},
"children": [
{
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"molecule": {
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"smiles": "CCOC(=O)CBr"
},
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},
{
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"routeId": "cmisc07xu01i35idd1uc4jbbj",
"moleculeId": "uzk5n4qilcpigcnl6hyk9so3",
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"isLeaf": true,
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"molecule": {
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"smiles": "O=C(c1ccc(F)cc1)C1CCNCC1"
},
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}
]
}
]
},
{
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"routeId": "cmisc07xu01i35idd1uc4jbbj",
"moleculeId": "ai1cluyvjjqn2uuvw3mgv05b",
"parentId": "cmisc07xv01i45iddzz04odna",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09181266B2;0304;1693353\",\"rsmi\":\"Br[CH2:7][c:8]1[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]1.[O:1]=[c:2]1[nH:3][c:4]([CH2:5][NH2:6])[n:15][c:16]2[c:17]1[CH2:18][O:19][CH2:20][CH2:21]2>CCCCCC.CCO.CO.ClCCl>[O:1]=[c:2]1[nH:3][c:4]([CH2:5][NH:6][CH2:7][c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[n:15][c:16]2[c:17]1[CH2:18][O:19][CH2:20][CH2:21]2\"}",
"molecule": {
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"inchikey": "FGYANAUOMZIICJ-UHFFFAOYSA-N",
"smiles": "O=c1[nH]c(CNCc2ccc(F)cc2)nc2c1COCC2"
},
"children": [
{
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"molecule": {
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"smiles": "Fc1ccc(CBr)cc1"
},
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{
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"metadata": "{\"ID\":\"US09181266B2;0282;1693346\",\"rsmi\":\"O=C(OCc1ccccc1)[NH:1][CH2:2][c:3]1[n:4][c:5]2[c:6]([c:11](=[O:12])[nH:13]1)[CH2:7][O:8][CH2:9][CH2:10]2>CO.[Pd]>[NH2:1][CH2:2][c:3]1[n:4][c:5]2[c:6]([c:11](=[O:12])[nH:13]1)[CH2:7][O:8][CH2:9][CH2:10]2\"}",
"molecule": {
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"inchikey": "OSCXEGLRKLOKBZ-UHFFFAOYSA-N",
"smiles": "NCc1nc2c(c(=O)[nH]1)COCC2"
},
"children": [
{
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"metadata": "{\"ID\":\"US09181266B2;0279;1693344\",\"rsmi\":\"CO[C:13]([CH:8]1[C:7](=O)[CH2:12][CH2:11][O:10][CH2:9]1)=[O:14].[O:1]=[C:2]([NH:3][CH2:4][C:5](=[NH:6])[NH2:15])[O:16][CH2:17][c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1>CCO.CCO.Cl.[Na+]>[O:1]=[C:2]([NH:3][CH2:4][c:5]1[n:6][c:7]2[c:8]([c:13](=[O:14])[nH:15]1)[CH2:9][O:10][CH2:11][CH2:12]2)[O:16][CH2:17][c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1\"}",
"molecule": {
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"smiles": "O=C(NCc1nc2c(c(=O)[nH]1)COCC2)OCc1ccccc1"
},
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{
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]
}
]
}
]
}
}