Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1c(N)cc(C(C)(C)C)cc1S(C)=O
InChiKey
MBUXXISIBLPAOE-UHFFFAOYSA-N
Route Signature
d7b2c4a3750e48ccb1f96fa96d1d7910dec1053559c31302006b5190ec5748ec
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc007l023919ddj907bbbe",
"signature": "d7b2c4a3750e48ccb1f96fa96d1d7910dec1053559c31302006b5190ec5748ec",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d0y01afa8ddn5bi2xb5",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07636",
"moleculeId": "x40epphmf7x7ofspgcdvof8t",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "x40epphmf7x7ofspgcdvof8t",
"inchikey": "MBUXXISIBLPAOE-UHFFFAOYSA-N",
"smiles": "COc1c(N)cc(C(C)(C)C)cc1S(C)=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc007m023a19dd0r14r5c1",
"routeId": "cmisc007l023919ddj907bbbe",
"moleculeId": "x40epphmf7x7ofspgcdvof8t",
"parentId": null,
"reactionStepId": "ds03fqvtbyeubyq2mqsno6y5",
"isLeaf": false,
"molecule": {
"id": "x40epphmf7x7ofspgcdvof8t",
"inchikey": "MBUXXISIBLPAOE-UHFFFAOYSA-N",
"smiles": "COc1c(N)cc(C(C)(C)C)cc1S(C)=O"
},
"reactionStep": {
"id": "ds03fqvtbyeubyq2mqsno6y5",
"reactionHash": "4228d7059ac254772efc3b9ffdeb39a468f10be3e0d25c0c9d6f1e66509a4b03",
"template": null,
"metadata": "{\"ID\":\"US08686022B2;0866;1442589\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([O:2][CH3:1])[c:13]([S:14]([CH3:15])=[O:16])[cH:12][c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:6]1>CCOC(C)=O.[H][H].O.O.[Pd+2]>[CH3:1][O:2][c:3]1[c:4]([NH2:5])[cH:6][c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][c:13]1[S:14]([CH3:15])=[O:16]\"}"
},
"children": [
{
"id": "cmisc007m023b19ddd4jmodaf",
"routeId": "cmisc007l023919ddj907bbbe",
"moleculeId": "fwyftkmhdl644gj1irbnafop",
"parentId": "cmisc007m023a19dd0r14r5c1",
"reactionStepId": "q30btpriuxfplp0gfn3up47h",
"isLeaf": false,
"molecule": {
"id": "fwyftkmhdl644gj1irbnafop",
"inchikey": "ZMIQSIUCDBDZKP-UHFFFAOYSA-N",
"smiles": "COc1c([N+](=O)[O-])cc(C(C)(C)C)cc1S(C)=O"
},
"reactionStep": {
"id": "q30btpriuxfplp0gfn3up47h",
"reactionHash": "6c358cbd7aa82862dfd11a6ca2c0b64298bd00530dc352667a75974f7cd7e25d",
"template": null,
"metadata": "{\"ID\":\"US08686022B2;0870;1442590\",\"rsmi\":\"O[OH:7].[CH3:1][O:2][c:3]1[c:4]([S:5][CH3:6])[cH:8][c:9]([C:10]([CH3:11])([CH3:12])[CH3:13])[cH:14][c:15]1[N+:16](=[O:17])[O-:18]>O.O=S(O)(O)=S.OC(C(F)(F)F)C(F)(F)F.[Na+].[Na+]>[CH3:1][O:2][c:3]1[c:4]([S:5]([CH3:6])=[O:7])[cH:8][c:9]([C:10]([CH3:11])([CH3:12])[CH3:13])[cH:14][c:15]1[N+:16](=[O:17])[O-:18]\"}"
},
"children": [
{
"id": "cmisc007m023c19ddq8hinb0l",
"routeId": "cmisc007l023919ddj907bbbe",
"moleculeId": "et6zhx84ckqmbvw0jezv74ng",
"parentId": "cmisc007m023b19ddd4jmodaf",
"reactionStepId": "g3ib42a946i7kqg94zbqw7ne",
"isLeaf": false,
"molecule": {
"id": "et6zhx84ckqmbvw0jezv74ng",
"inchikey": "KQHFYALGHKOVKK-UHFFFAOYSA-N",
"smiles": "COc1c(SC)cc(C(C)(C)C)cc1[N+](=O)[O-]"
},
"reactionStep": {
"id": "g3ib42a946i7kqg94zbqw7ne",
"reactionHash": "b2f0fb747e220636485a73b1127f22193f67aaed532e166cab879e6cf77d7c61",
"template": null,
"metadata": "{\"ID\":\"US08686022B2;0878;1442591\",\"rsmi\":\"CS[S:5][CH3:6].N[c:4]1[c:3]([O:2][CH3:1])[c:14]([N+:15](=[O:16])[O-:17])[cH:13][c:8]([C:9]([CH3:10])([CH3:11])[CH3:12])[cH:7]1>CC#N.CC(C)CCON=O>[CH3:1][O:2][c:3]1[c:4]([S:5][CH3:6])[cH:7][c:8]([C:9]([CH3:10])([CH3:11])[CH3:12])[cH:13][c:14]1[N+:15](=[O:16])[O-:17]\"}"
},
"children": [
{
"id": "cmisc007m023e19ddvnc6vzt0",
"routeId": "cmisc007l023919ddj907bbbe",
"moleculeId": "omk8ewlc40h3y73xt5sq0s0w",
"parentId": "cmisc007m023c19ddq8hinb0l",
"reactionStepId": "m9tz1tlokcvc2xwqopr6bxrq",
"isLeaf": false,
"molecule": {
"id": "omk8ewlc40h3y73xt5sq0s0w",
"inchikey": "MYIOHRQACBBANT-UHFFFAOYSA-N",
"smiles": "COc1c(N)cc(C(C)(C)C)cc1[N+](=O)[O-]"
},
"reactionStep": {
"id": "m9tz1tlokcvc2xwqopr6bxrq",
"reactionHash": "5558701761c5c725deba575124dd3f6c4e5677ac216c0d5e2f21ffce62f1547d",
"template": null,
"metadata": "{\"ID\":\"US08686022B2;0882;1442592\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([O:2][CH3:1])[c:13]([N+:14](=[O:15])[O-:16])[cH:12][c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:6]1>CC1CC=CCC1.CCO.CCOC(C)=O.O.[Pd]>[CH3:1][O:2][c:3]1[c:4]([NH2:5])[cH:6][c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][c:13]1[N+:14](=[O:15])[O-:16]\"}"
},
"children": [
{
"id": "cmisc007n023g19ddm8cuwef6",
"routeId": "cmisc007l023919ddj907bbbe",
"moleculeId": "x955usltm5sxou19qexkk0h6",
"parentId": "cmisc007m023e19ddvnc6vzt0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "x955usltm5sxou19qexkk0h6",
"inchikey": "OPKICKIJGJZVTG-UHFFFAOYSA-N",
"smiles": "COc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc007m023f19dd3ao92gh9",
"routeId": "cmisc007l023919ddj907bbbe",
"moleculeId": "lgtlst3v9u42a5gl1j3zzbv8",
"parentId": "cmisc007m023c19ddq8hinb0l",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lgtlst3v9u42a5gl1j3zzbv8",
"inchikey": "WQOXQRCZOLPYPM-UHFFFAOYSA-N",
"smiles": "CSSC"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc007m023d19ddhrlr22jp",
"routeId": "cmisc007l023919ddj907bbbe",
"moleculeId": "egrkkqcilpqq2c2pmm1aqlx7",
"parentId": "cmisc007m023b19ddd4jmodaf",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "egrkkqcilpqq2c2pmm1aqlx7",
"inchikey": "MHAJPDPJQMAIIY-UHFFFAOYSA-N",
"smiles": "OO"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}