Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(C=O)cc(-c2ccccc2)n1S(=O)(=O)c1cccnc1
InChiKey
CAFQMLWKVOWBNG-UHFFFAOYSA-N
Route Content Hash
fc584962a328db6fe838555ca6b4b7087965a90c540817df3fcde6448e57f902
Route Signature
ea2994b2bbed48e1ca7a61b9c402c26545fb7a6eaa463a61d57d6ba34028fc7b
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc001t01h619ddfxya658q",
"signature": "ea2994b2bbed48e1ca7a61b9c402c26545fb7a6eaa463a61d57d6ba34028fc7b",
"contentHash": "fc584962a328db6fe838555ca6b4b7087965a90c540817df3fcde6448e57f902",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cxn00wua8ddm3m2ws7z",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04426",
"moleculeId": "uq4d3lxf9ulefqpb0losuiyz",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "uq4d3lxf9ulefqpb0losuiyz",
"inchikey": "CAFQMLWKVOWBNG-UHFFFAOYSA-N",
"smiles": "Cc1c(C=O)cc(-c2ccccc2)n1S(=O)(=O)c1cccnc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc001u01h719ddbb2dz044",
"routeId": "cmisc001t01h619ddfxya658q",
"moleculeId": "uq4d3lxf9ulefqpb0losuiyz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090275591A1;0303;787209\",\"rsmi\":\"CCO[C:4]([c:3]1[c:2]([CH3:1])[n:14]([S:15](=[O:16])(=[O:17])[c:18]2[cH:19][cH:20][cH:21][n:22][cH:23]2)[c:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[cH:6]1)=[O:5]>C1CCOC1.CC(C)C[Al+]CC(C)C.CCOC(C)=O.Cc1ccccc1.O.[HH]>[CH3:1][c:2]1[c:3]([CH:4]=[O:5])[cH:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[n:14]1[S:15](=[O:16])(=[O:17])[c:18]1[cH:19][cH:20][cH:21][n:22][cH:23]1\"}",
"molecule": {
"id": "uq4d3lxf9ulefqpb0losuiyz",
"inchikey": "CAFQMLWKVOWBNG-UHFFFAOYSA-N",
"smiles": "Cc1c(C=O)cc(-c2ccccc2)n1S(=O)(=O)c1cccnc1"
},
"children": [
{
"id": "cmisc001u01h819ddpi0zwjn4",
"routeId": "cmisc001t01h619ddfxya658q",
"moleculeId": "fi77uywcdsmz84xxksj7xue4",
"parentId": "cmisc001u01h719ddbb2dz044",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090275591A1;0271;787195\",\"rsmi\":\"Br[c:19]1[n:9]([S:10](=[O:11])(=[O:12])[c:13]2[cH:14][cH:15][cH:16][n:17][cH:18]2)[c:7]([CH3:8])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:26]1.OB(O)[c:20]1[cH:21][cH:22][cH:23][cH:24][cH:25]1>COCCOC.O.O=C(O)O.[Na+].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9]([S:10](=[O:11])(=[O:12])[c:13]2[cH:14][cH:15][cH:16][n:17][cH:18]2)[c:19](-[c:20]2[cH:21][cH:22][cH:23][cH:24][cH:25]2)[cH:26]1\"}",
"molecule": {
"id": "fi77uywcdsmz84xxksj7xue4",
"inchikey": "PVNRNPWVHCHFGW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(-c2ccccc2)n(S(=O)(=O)c2cccnc2)c1C"
},
"children": [
{
"id": "cmisc001u01h919dd7j749cvt",
"routeId": "cmisc001t01h619ddfxya658q",
"moleculeId": "lkwnumsjj48e1yytulxpv3bo",
"parentId": "cmisc001u01h819ddpi0zwjn4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090275591A1;0269;787194\",\"rsmi\":\"Cl[S:10](=[O:11])(=[O:12])[c:13]1[cH:14][cH:15][cH:16][n:17][cH:18]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[nH:9][c:19]([Br:20])[cH:21]1>C1CCOC1.C1COCCOCCOCCOCCO1.Cl.O=C(O)O.[HH].[Na+].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9]([S:10](=[O:11])(=[O:12])[c:13]2[cH:14][cH:15][cH:16][n:17][cH:18]2)[c:19]([Br:20])[cH:21]1\"}",
"molecule": {
"id": "lkwnumsjj48e1yytulxpv3bo",
"inchikey": "PBOMTFXWONLVAX-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(Br)n(S(=O)(=O)c2cccnc2)c1C"
},
"children": [
{
"id": "cmisc001u01hb19ddvxzhc692",
"routeId": "cmisc001t01h619ddfxya658q",
"moleculeId": "bu6bi1l8vg9xg62qjz7fqkl2",
"parentId": "cmisc001u01h919dd7j749cvt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090275591A1;0229;787184\",\"rsmi\":\"O=C1CCC(=O)N1[Br:11].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[nH:9][cH:10][cH:12]1>C1CCOC1.CCOCC.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[nH:9][c:10]([Br:11])[cH:12]1\"}",
"molecule": {
"id": "bu6bi1l8vg9xg62qjz7fqkl2",
"inchikey": "IQHQDQXZTNWFON-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(Br)[nH]c1C"
},
"children": [
{
"id": "cmisc001v01hd19ddceetucf7",
"routeId": "cmisc001t01h619ddfxya658q",
"moleculeId": "jxzhohfprntpzhw9boontmds",
"parentId": "cmisc001u01hb19ddvxzhc692",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jxzhohfprntpzhw9boontmds",
"inchikey": "DJDPDVJJTIGJTE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc[nH]c1C"
},
"children": []
},
{
"id": "cmisc001v01he19dd2chczv4h",
"routeId": "cmisc001t01h619ddfxya658q",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc001u01hb19ddvxzhc692",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
},
{
"id": "cmisc001u01hc19dduvkdow2o",
"routeId": "cmisc001t01h619ddfxya658q",
"moleculeId": "bvj0917t4ombm782cvkk4acx",
"parentId": "cmisc001u01h919dd7j749cvt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bvj0917t4ombm782cvkk4acx",
"inchikey": "CDRNYKLYADJTMN-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1cccnc1"
},
"children": []
}
]
},
{
"id": "cmisc001u01ha19ddv18ih12x",
"routeId": "cmisc001t01h619ddfxya658q",
"moleculeId": "wyu0ac67w7zr1yrh8gd7rvdj",
"parentId": "cmisc001u01h819ddpi0zwjn4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wyu0ac67w7zr1yrh8gd7rvdj",
"inchikey": "HXITXNWTGFUOAU-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1"
},
"children": []
}
]
}
]
}
}