Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1c(C)cc(N)cc1S(N)(=O)=O
InChiKey
OHVYOBUCIPRILB-UHFFFAOYSA-N
Route Signature
2fab6e4041fcd892e10f7220f7a75faf3866c947afb7f23d28ca858070d63093
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc006t020519dduqer1hpk",
"signature": "2fab6e4041fcd892e10f7220f7a75faf3866c947afb7f23d28ca858070d63093",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d0i018ga8dd3myfnx5f",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00464",
"moleculeId": "xtw79ll4a7yr094g53tgbxuo",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xtw79ll4a7yr094g53tgbxuo",
"inchikey": "OHVYOBUCIPRILB-UHFFFAOYSA-N",
"smiles": "COc1c(C)cc(N)cc1S(N)(=O)=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc006t020619ddbkmsfytw",
"routeId": "cmisc006t020519dduqer1hpk",
"moleculeId": "xtw79ll4a7yr094g53tgbxuo",
"parentId": null,
"reactionStepId": "ei41yb1tvj9ib8ykoscl2nvx",
"isLeaf": false,
"molecule": {
"id": "xtw79ll4a7yr094g53tgbxuo",
"inchikey": "OHVYOBUCIPRILB-UHFFFAOYSA-N",
"smiles": "COc1c(C)cc(N)cc1S(N)(=O)=O"
},
"reactionStep": {
"id": "ei41yb1tvj9ib8ykoscl2nvx",
"reactionHash": "6831cdebe5e4e794c65aeb3ca12d42686d50a7aac6a8b85eea098d4c52d6c267",
"template": null,
"metadata": "{\"ID\":\"US20130142807A1;0711;1376306\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[cH:9][c:4]([S:5]([NH2:6])(=[O:7])=[O:8])[c:3]([O:2][CH3:1])[c:13]([CH3:14])[cH:12]1>CCO.O.Cl.[Fe].N>[CH3:1][O:2][c:3]1[c:4]([S:5]([NH2:6])(=[O:7])=[O:8])[cH:9][c:10]([NH2:11])[cH:12][c:13]1[CH3:14]\"}"
},
"children": [
{
"id": "cmisc006t020719ddaw22ugea",
"routeId": "cmisc006t020519dduqer1hpk",
"moleculeId": "ybkw53y9jtq0ng0slnrm2b0o",
"parentId": "cmisc006t020619ddbkmsfytw",
"reactionStepId": "xqkbzox6vb2vb6v0tpraybqq",
"isLeaf": false,
"molecule": {
"id": "ybkw53y9jtq0ng0slnrm2b0o",
"inchikey": "NVDSJOMXBTWZNW-UHFFFAOYSA-N",
"smiles": "COc1c(C)cc([N+](=O)[O-])cc1S(N)(=O)=O"
},
"reactionStep": {
"id": "xqkbzox6vb2vb6v0tpraybqq",
"reactionHash": "70eaf2628ec48e8731f3e1147f8b84439c9d0e3743410c05e52d49d28660c199",
"template": null,
"metadata": "{\"ID\":\"US20130142807A1;0710;1376305\",\"rsmi\":\"F[c:3]1[c:4]([S:5]([NH2:6])(=[O:7])=[O:8])[cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][c:15]1[CH3:16].[CH3:1][OH:2]>[Na+]>[CH3:1][O:2][c:3]1[c:4]([S:5]([NH2:6])(=[O:7])=[O:8])[cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][c:15]1[CH3:16]\"}"
},
"children": [
{
"id": "cmisc006u020819dd89lrh4yy",
"routeId": "cmisc006t020519dduqer1hpk",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc006t020719ddaw22ugea",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc006u020919ddy8ba8iex",
"routeId": "cmisc006t020519dduqer1hpk",
"moleculeId": "ztaccn29xb43qkrt42tryim2",
"parentId": "cmisc006t020719ddaw22ugea",
"reactionStepId": "og3mp8fmo797plq6n3b43o89",
"isLeaf": false,
"molecule": {
"id": "ztaccn29xb43qkrt42tryim2",
"inchikey": "NUWLRVYDHLUGFP-UHFFFAOYSA-N",
"smiles": "Cc1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1F"
},
"reactionStep": {
"id": "og3mp8fmo797plq6n3b43o89",
"reactionHash": "9f4f0380ad92c48190d83c18663de0cc26fb5d2e98c7aa7de89fa42079720339",
"template": null,
"metadata": "{\"ID\":\"US20130142807A1;0653;1376286\",\"rsmi\":\"Cl[S:10]([c:9]1[cH:8][c:4]([N+:5](=[O:6])[O-:7])[cH:3][c:2]([CH3:1])[c:14]1[F:15])(=[O:12])=[O:13].[NH3:11]>CCOC(C)=O.O>[CH3:1][c:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[cH:8][c:9]([S:10]([NH2:11])(=[O:12])=[O:13])[c:14]1[F:15]\"}"
},
"children": [
{
"id": "cmisc006u020a19dd058jqw3d",
"routeId": "cmisc006t020519dduqer1hpk",
"moleculeId": "gzboy1uqwg3jgt0up7nsu6vp",
"parentId": "cmisc006u020919ddy8ba8iex",
"reactionStepId": "rt5hgs47aawa7hf39xly8axt",
"isLeaf": false,
"molecule": {
"id": "gzboy1uqwg3jgt0up7nsu6vp",
"inchikey": "WUIIDYYCXNRFON-UHFFFAOYSA-N",
"smiles": "Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1F"
},
"reactionStep": {
"id": "rt5hgs47aawa7hf39xly8axt",
"reactionHash": "918d3266eaf285ccd1de9cf9b41ea6c57e27d43b7f5d24a629f773e9dbac6d7a",
"template": null,
"metadata": "{\"ID\":\"US20130142807A1;0652;1376285\",\"rsmi\":\"O=[S:10]([OH:11])(=[O:12])[Cl:13].[CH3:1][c:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[cH:8][cH:9][c:14]1[F:15]>>[CH3:1][c:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[cH:8][c:9]([S:10](=[O:11])(=[O:12])[Cl:13])[c:14]1[F:15]\"}"
},
"children": [
{
"id": "cmisc006v020c19ddrvcobbna",
"routeId": "cmisc006t020519dduqer1hpk",
"moleculeId": "v2beuroogzmvoru8sl61e031",
"parentId": "cmisc006u020a19dd058jqw3d",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "v2beuroogzmvoru8sl61e031",
"inchikey": "XUCYJGMIICONES-UHFFFAOYSA-N",
"smiles": "Cc1cc([N+](=O)[O-])ccc1F"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc006v020d19ddkhpt5amn",
"routeId": "cmisc006t020519dduqer1hpk",
"moleculeId": "mtnlqsy44venzdg03eaadqn0",
"parentId": "cmisc006u020a19dd058jqw3d",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "mtnlqsy44venzdg03eaadqn0",
"inchikey": "XTHPWXDJESJLNJ-UHFFFAOYSA-N",
"smiles": "O=S(=O)(O)Cl"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc006v020b19ddl52l7gb5",
"routeId": "cmisc006t020519dduqer1hpk",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc006u020919ddy8ba8iex",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}