Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1cc(Cc2ccc(OC)cc2)c(C)c(Cl)c1OS(=O)(=O)C(F)(F)F
InChiKey
SIUNGUVCWPGDDB-UHFFFAOYSA-N
Route Content Hash
30c5c8c0bbda64f8d7da5eea72dc3f98ee87b140e12b1c5e71f2591bdc82dc2f
Route Signature
1d1db9d98dd7aa6678e2490d2a2f9ba8a421a672ec4f9202d2a1d48009de9c5c
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00ly03pn19ddku0helow",
"signature": "1d1db9d98dd7aa6678e2490d2a2f9ba8a421a672ec4f9202d2a1d48009de9c5c",
"contentHash": "30c5c8c0bbda64f8d7da5eea72dc3f98ee87b140e12b1c5e71f2591bdc82dc2f",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00ly03pm19ddf056k2l7",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00067",
"moleculeId": "vmrll745t0c0491lsdc32n8p",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "vmrll745t0c0491lsdc32n8p",
"inchikey": "SIUNGUVCWPGDDB-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cc2ccc(OC)cc2)c(C)c(Cl)c1OS(=O)(=O)C(F)(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00ly03po19ddalb41aex",
"routeId": "cmisc00ly03pn19ddku0helow",
"moleculeId": "vmrll745t0c0491lsdc32n8p",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150307451A1;1052;1777479\",\"rsmi\":\"O=S(=O)(N(c1ccccc1)[S:8](=[O:9])(=[O:10])[C:11]([F:12])([F:13])[F:14])C(F)(F)F.[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[c:15]([Cl:16])[c:17]([CH3:18])[c:19]([CH2:20][c:21]2[cH:22][cH:23][c:24]([O:25][CH3:26])[cH:27][cH:28]2)[cH:29]1>CN(C)C=O.Cl.[HH].[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([O:7][S:8](=[O:9])(=[O:10])[C:11]([F:12])([F:13])[F:14])[c:15]([Cl:16])[c:17]([CH3:18])[c:19]([CH2:20][c:21]2[cH:22][cH:23][c:24]([O:25][CH3:26])[cH:27][cH:28]2)[cH:29]1\"}",
"molecule": {
"id": "vmrll745t0c0491lsdc32n8p",
"inchikey": "SIUNGUVCWPGDDB-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cc2ccc(OC)cc2)c(C)c(Cl)c1OS(=O)(=O)C(F)(F)F"
},
"children": [
{
"id": "cmisc00ly03pp19dd4dllvu6j",
"routeId": "cmisc00ly03pn19ddku0helow",
"moleculeId": "bmqt8b6jms6vgjqshcxzss0c",
"parentId": "cmisc00ly03po19ddalb41aex",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150307451A1;1050;1777478\",\"rsmi\":\"CC1(C)OB([c:12]2[c:10]([CH3:11])[c:8]([Cl:9])[c:6]([OH:7])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:22]2)OC1(C)C.Cl[CH2:13][c:14]1[cH:15][cH:16][c:17]([O:18][CH3:19])[cH:20][cH:21]1>CCOC(C)=O.COCCOC.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[c:8]([Cl:9])[c:10]([CH3:11])[c:12]([CH2:13][c:14]2[cH:15][cH:16][c:17]([O:18][CH3:19])[cH:20][cH:21]2)[cH:22]1\"}",
"molecule": {
"id": "bmqt8b6jms6vgjqshcxzss0c",
"inchikey": "TWDTUBUCUCRWQJ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cc2ccc(OC)cc2)c(C)c(Cl)c1O"
},
"children": [
{
"id": "cmisc00lz03pr19ddu79swd65",
"routeId": "cmisc00ly03pn19ddku0helow",
"moleculeId": "tj0g93opg5z1k6waa19uchzp",
"parentId": "cmisc00ly03pp19dd4dllvu6j",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150307451A1;1048;1777477\",\"rsmi\":\"Br[c:12]1[c:10]([CH3:11])[c:8]([Cl:9])[c:6]([OH:7])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:22]1.CC1(C)OB([B:13]2[O:14][C:15]([CH3:16])([CH3:17])[C:18]([CH3:19])([CH3:20])[O:21]2)OC1(C)C>CC(=O)O.CCOC(C)=O.Cc1ccccc1.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[c:8]([Cl:9])[c:10]([CH3:11])[c:12]([B:13]2[O:14][C:15]([CH3:16])([CH3:17])[C:18]([CH3:19])([CH3:20])[O:21]2)[cH:22]1\"}",
"molecule": {
"id": "tj0g93opg5z1k6waa19uchzp",
"inchikey": "RRPGORAUBLNECT-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(C)c(Cl)c1O"
},
"children": [
{
"id": "cmisc00lz03pt19ddtr0z1pjo",
"routeId": "cmisc00ly03pn19ddku0helow",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc00lz03pr19ddu79swd65",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc00lz03pu19ddnfliph9x",
"routeId": "cmisc00ly03pn19ddku0helow",
"moleculeId": "qpiahl3mfbb42ignfj8oxjou",
"parentId": "cmisc00lz03pr19ddu79swd65",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150307451A1;1046;1777476\",\"rsmi\":\"O=C1CCC(=O)N1[Cl:9].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:8][c:10]([CH3:11])[c:12]([Br:13])[cH:14]1>CN(C)C=O.O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[c:8]([Cl:9])[c:10]([CH3:11])[c:12]([Br:13])[cH:14]1\"}",
"molecule": {
"id": "qpiahl3mfbb42ignfj8oxjou",
"inchikey": "JGRJFHLKEAASFI-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Br)c(C)c(Cl)c1O"
},
"children": [
{
"id": "cmisc00lz03pv19ddje6ii92a",
"routeId": "cmisc00ly03pn19ddku0helow",
"moleculeId": "ab9cf2droyjc3ggzwo49oico",
"parentId": "cmisc00lz03pu19ddnfliph9x",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150307451A1;0720;1777326\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:8][c:9]([CH3:10])[c:11]([Br:12])[cH:13]1.[CH3:1][OH:2]>O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:8][c:9]([CH3:10])[c:11]([Br:12])[cH:13]1\"}",
"molecule": {
"id": "ab9cf2droyjc3ggzwo49oico",
"inchikey": "DEMKAVJRIYGNEQ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Br)c(C)cc1O"
},
"children": [
{
"id": "cmisc00lz03px19ddz0e2d1md",
"routeId": "cmisc00ly03pn19ddku0helow",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc00lz03pv19ddje6ii92a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc00lz03py19ddlmkcb5ka",
"routeId": "cmisc00ly03pn19ddku0helow",
"moleculeId": "fzcx4gb1nxdgoctxayte7am2",
"parentId": "cmisc00lz03pv19ddje6ii92a",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150307451A1;0718;1777325\",\"rsmi\":\"Br[Br:12].[CH3:1][c:2]1[cH:3][c:4]([OH:5])[c:6]([C:7](=[O:8])[OH:9])[cH:10][cH:11]1>CC(=O)O.O>[CH3:1][c:2]1[cH:3][c:4]([OH:5])[c:6]([C:7](=[O:8])[OH:9])[cH:10][c:11]1[Br:12]\"}",
"molecule": {
"id": "fzcx4gb1nxdgoctxayte7am2",
"inchikey": "IMEIVUHCRPYYIF-UHFFFAOYSA-N",
"smiles": "Cc1cc(O)c(C(=O)O)cc1Br"
},
"children": [
{
"id": "cmisc00m003pz19ddneszpxoo",
"routeId": "cmisc00ly03pn19ddku0helow",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc00lz03py19ddlmkcb5ka",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisc00m003q019ddxxv4uhfg",
"routeId": "cmisc00ly03pn19ddku0helow",
"moleculeId": "zdl5zzd48bxbq98mtv2ncj3j",
"parentId": "cmisc00lz03py19ddlmkcb5ka",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zdl5zzd48bxbq98mtv2ncj3j",
"inchikey": "NJESAXZANHETJV-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)O)c(O)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00lz03pw19ddcfl3fbem",
"routeId": "cmisc00ly03pn19ddku0helow",
"moleculeId": "vox5yuq59rybvkh246qo7jdj",
"parentId": "cmisc00lz03pu19ddnfliph9x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vox5yuq59rybvkh246qo7jdj",
"inchikey": "JRNVZBWKYDBUCA-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Cl"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00lz03ps19ddm70y00z2",
"routeId": "cmisc00ly03pn19ddku0helow",
"moleculeId": "jct4votr32shupkbsggfel6z",
"parentId": "cmisc00ly03pp19dd4dllvu6j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jct4votr32shupkbsggfel6z",
"inchikey": "MOHYOXXOKFQHDC-UHFFFAOYSA-N",
"smiles": "COc1ccc(CCl)cc1"
},
"children": []
}
]
},
{
"id": "cmisc00ly03pq19dd34ypio8b",
"routeId": "cmisc00ly03pn19ddku0helow",
"moleculeId": "oq16ibg7d9dugk7ri9qxwm53",
"parentId": "cmisc00ly03po19ddalb41aex",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oq16ibg7d9dugk7ri9qxwm53",
"inchikey": "DIOHEXPTUTVCNX-UHFFFAOYSA-N",
"smiles": "O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"children": []
}
]
}
}