Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(C)(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O
InChiKey
BJJRKIKPFDBGGQ-UHFFFAOYSA-N
Route Content Hash
260970e93d07c2ddb08b346f55a8dff095827dae2072887e9cfedd1392cc128c
Route Signature
04fe63e5a3ca09654afddb516044d25bfd1908678476bd65cd9e7b1496afa857
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": "cmisc087a02i05iddzp2vexe4",
"signature": "04fe63e5a3ca09654afddb516044d25bfd1908678476bd65cd9e7b1496afa857",
"contentHash": "260970e93d07c2ddb08b346f55a8dff095827dae2072887e9cfedd1392cc128c",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc087902hz5iddgpo7xjxa",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00273",
"moleculeId": "w41o1qgwh0xaktsnwnbvnpzz",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "w41o1qgwh0xaktsnwnbvnpzz",
"inchikey": "BJJRKIKPFDBGGQ-UHFFFAOYSA-N",
"smiles": "CCC(C)(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc087a02i15iddq1cz2ucj",
"routeId": "cmisc087a02i05iddzp2vexe4",
"moleculeId": "w41o1qgwh0xaktsnwnbvnpzz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080275032A1;0442;629095\",\"rsmi\":\"CCO[C:19](=O)[c:18]1[c:16]([OH:17])[c:10](-[c:11]2[cH:12][cH:13][cH:14][s:15]2)[n:9][n:8]([CH2:7][CH2:6][C:3]([CH2:2][CH3:1])([CH3:4])[CH3:5])[c:36]1=[O:37].[NH2:20][S:21](=[O:22])(=[O:23])[c:24]1[c:25]([NH2:35])[cH:26][cH:27][c:28]([NH:29][S:30]([CH3:31])(=[O:32])=[O:33])[cH:34]1>c1ccncc1>[CH3:1][CH2:2][C:3]([CH3:4])([CH3:5])[CH2:6][CH2:7][n:8]1[n:9][c:10](-[c:11]2[cH:12][cH:13][cH:14][s:15]2)[c:16]([OH:17])[c:18]([C:19]2=[N:20][S:21](=[O:22])(=[O:23])[c:24]3[c:25]([cH:26][cH:27][c:28]([NH:29][S:30]([CH3:31])(=[O:32])=[O:33])[cH:34]3)[NH:35]2)[c:36]1=[O:37]\"}",
"molecule": {
"id": "w41o1qgwh0xaktsnwnbvnpzz",
"inchikey": "BJJRKIKPFDBGGQ-UHFFFAOYSA-N",
"smiles": "CCC(C)(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O"
},
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{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080275032A1;0440;629094\",\"rsmi\":\"Br[CH2:17][CH2:18][C:19]([CH3:20])([CH3:21])[CH2:22][CH3:23].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([OH:8])[c:9](-[c:10]2[cH:11][cH:12][cH:13][s:14]2)[n:15][nH:16][c:24]1=[O:25]>CN(C)C=O.Cl.[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([OH:8])[c:9](-[c:10]2[cH:11][cH:12][cH:13][s:14]2)[n:15][n:16]([CH2:17][CH2:18][C:19]([CH3:20])([CH3:21])[CH2:22][CH3:23])[c:24]1=[O:25]\"}",
"molecule": {
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"inchikey": "IZTGBZNQXYRDSN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(O)c(-c2cccs2)nn(CCC(C)(C)CC)c1=O"
},
"children": [
{
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"isLeaf": true,
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"metadata": null,
"molecule": {
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"smiles": "CCC(C)(C)CCBr"
},
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},
{
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"molecule": {
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"smiles": "CCOC(=O)c1c(O)c(-c2cccs2)n[nH]c1=O"
},
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}
]
},
{
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"metadata": "{\"ID\":\"US20080275032A1;0624;629133\",\"rsmi\":\"O=C1[NH:10][S:9](=[O:11])(=[O:12])[c:8]2[cH:7][c:6]([NH:5][S:2]([CH3:1])(=[O:3])=[O:4])[cH:16][cH:15][c:13]2[NH:14]1>Cl.O>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[cH:7][c:8]([S:9]([NH2:10])(=[O:11])=[O:12])[c:13]([NH2:14])[cH:15][cH:16]1\"}",
"molecule": {
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"inchikey": "SQZKVKMSZBEMMC-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1ccc(N)c(S(N)(=O)=O)c1"
},
"children": [
{
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"parentId": "cmisc087b02i35idd54qp9p23",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080275032A1;0622;629132\",\"rsmi\":\"Cl[S:16]([N:15]=[C:13]=[O:14])(=[O:17])=[O:18].[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[cH:7][cH:8][c:9]([NH2:12])[cH:10][cH:11]1>CC[N+](=O)[O-].[Al+3].Cl.Cl.Cl>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[cH:7][c:8]2[c:9]([cH:10][cH:11]1)[NH:12][C:13](=[O:14])[NH:15][S:16]2(=[O:17])=[O:18]\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US20080275032A1;0620;629131\",\"rsmi\":\"O=[N+:10]([O-])[c:9]1[cH:8][cH:7][c:6]([NH:5][S:2]([CH3:1])(=[O:3])=[O:4])[cH:12][cH:11]1>CCOC(C)=O.CN(C)C=O.CO.[Pd]>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[cH:7][cH:8][c:9]([NH2:10])[cH:11][cH:12]1\"}",
"molecule": {
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"smiles": "CS(=O)(=O)Nc1ccc(N)cc1"
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"children": [
{
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"metadata": "{\"ID\":\"US20080275032A1;0618;629130\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[NH2:5][c:6]1[cH:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1>c1ccncc1>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[cH:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1\"}",
"molecule": {
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{
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{
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}
]
}
}