Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOCc1cc2cnc(Nc3ccc(N4CCCCC4)cn3)nc2n(C2CCCC2)c1=O
InChiKey
ZIEODHVYCDIFIB-UHFFFAOYSA-N
Route Content Hash
524b21ed413957873917ccd8c01780207d33b2fc3b0b8b8c9c8322d8d4a5e6be
Route Signature
3c3476f302f4e55aa856097a3c90c5e0abdd53c227eecb0cfd14fb19e60a8772
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwsi00fuzfddawom1faz",
"signature": "3c3476f302f4e55aa856097a3c90c5e0abdd53c227eecb0cfd14fb19e60a8772",
"contentHash": "524b21ed413957873917ccd8c01780207d33b2fc3b0b8b8c9c8322d8d4a5e6be",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc0frg00hrbodd5v5e0bvx",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-05113",
"moleculeId": "ynfhh77dnsv0i665zfrmosjy",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ynfhh77dnsv0i665zfrmosjy",
"inchikey": "ZIEODHVYCDIFIB-UHFFFAOYSA-N",
"smiles": "CCOCc1cc2cnc(Nc3ccc(N4CCCCC4)cn3)nc2n(C2CCCC2)c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzwsj00fvzfdd02oooxjz",
"routeId": "cmisbzwsi00fuzfddawom1faz",
"moleculeId": "ynfhh77dnsv0i665zfrmosjy",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07208489B2;0542;781765\",\"rsmi\":\"CS(=O)[c:10]1[n:9][c:8]2[c:7]([cH:6][c:5]([CH2:4][O:3][CH2:2][CH3:1])[c:32](=[O:33])[n:26]2[CH:27]2[CH2:28][CH2:29][CH2:30][CH2:31]2)[cH:25][n:24]1.[NH2:11][c:12]1[cH:13][cH:14][c:15]([N:16]2[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]2)[cH:22][n:23]1>Cc1ccccc1>[CH3:1][CH2:2][O:3][CH2:4][c:5]1[cH:6][c:7]2[c:8]([n:9][c:10]([NH:11][c:12]3[cH:13][cH:14][c:15]([N:16]4[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]4)[cH:22][n:23]3)[n:24][cH:25]2)[n:26]([CH:27]2[CH2:28][CH2:29][CH2:30][CH2:31]2)[c:32]1=[O:33]\"}",
"molecule": {
"id": "ynfhh77dnsv0i665zfrmosjy",
"inchikey": "ZIEODHVYCDIFIB-UHFFFAOYSA-N",
"smiles": "CCOCc1cc2cnc(Nc3ccc(N4CCCCC4)cn3)nc2n(C2CCCC2)c1=O"
},
"children": [
{
"id": "cmisbzwsj00fwzfddok2qwv0h",
"routeId": "cmisbzwsi00fuzfddawom1faz",
"moleculeId": "gdwk9toeu4c9xnpsv0adytxr",
"parentId": "cmisbzwsj00fvzfdd02oooxjz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07208489B2;0532;781755\",\"rsmi\":\"O=S(c1ccccc1)(N1OC1c1ccccc1)=[O:13].[CH3:1][CH2:2][O:3][CH2:4][c:5]1[cH:6][c:7]2[c:8]([n:9][c:10]([S:11][CH3:12])[n:14][cH:15]2)[n:16]([CH:17]2[CH2:18][CH2:19][CH2:20][CH2:21]2)[c:22]1=[O:23]>ClCCl>[CH3:1][CH2:2][O:3][CH2:4][c:5]1[cH:6][c:7]2[c:8]([n:9][c:10]([S:11]([CH3:12])=[O:13])[n:14][cH:15]2)[n:16]([CH:17]2[CH2:18][CH2:19][CH2:20][CH2:21]2)[c:22]1=[O:23]\"}",
"molecule": {
"id": "gdwk9toeu4c9xnpsv0adytxr",
"inchikey": "MJJZVJBSTHNOIV-UHFFFAOYSA-N",
"smiles": "CCOCc1cc2cnc(S(C)=O)nc2n(C2CCCC2)c1=O"
},
"children": [
{
"id": "cmisbzwsj00fyzfddm6rcsr3j",
"routeId": "cmisbzwsi00fuzfddawom1faz",
"moleculeId": "ubo2fdryf6sv5qncd9pnwrwt",
"parentId": "cmisbzwsj00fwzfddok2qwv0h",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07208489B2;0531;781754\",\"rsmi\":\"CCO[C:21]([CH2:5][CH2:4][O:3][CH2:2][CH3:1])=[O:22].O=[CH:6][c:7]1[c:8]([NH:15][CH:16]2[CH2:17][CH2:18][CH2:19][CH2:20]2)[n:9][c:10]([S:11][CH3:12])[n:13][cH:14]1>C1CCOC1.CCOC(C)=O.C[Si](C)(C)N[Si](C)(C)C.O.[Li+]>[CH3:1][CH2:2][O:3][CH2:4][c:5]1[cH:6][c:7]2[c:8]([n:9][c:10]([S:11][CH3:12])[n:13][cH:14]2)[n:15]([CH:16]2[CH2:17][CH2:18][CH2:19][CH2:20]2)[c:21]1=[O:22]\"}",
"molecule": {
"id": "ubo2fdryf6sv5qncd9pnwrwt",
"inchikey": "OIGCTULMBOHHNE-UHFFFAOYSA-N",
"smiles": "CCOCc1cc2cnc(SC)nc2n(C2CCCC2)c1=O"
},
"children": [
{
"id": "cmisbzwsk00g1zfdd4zi44o4c",
"routeId": "cmisbzwsi00fuzfddawom1faz",
"moleculeId": "gqnfnn50loj90g865ytb34v4",
"parentId": "cmisbzwsj00fyzfddm6rcsr3j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gqnfnn50loj90g865ytb34v4",
"inchikey": "BHXIWUJLHYHGSJ-UHFFFAOYSA-N",
"smiles": "CCOCCC(=O)OCC"
},
"children": []
},
{
"id": "cmisbzwsk00g2zfddp8x01keu",
"routeId": "cmisbzwsi00fuzfddawom1faz",
"moleculeId": "exeoz0l7y9zd0d2e6hns4h0o",
"parentId": "cmisbzwsj00fyzfddm6rcsr3j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "exeoz0l7y9zd0d2e6hns4h0o",
"inchikey": "QKRVSWPBAOCWHY-UHFFFAOYSA-N",
"smiles": "CSc1ncc(C=O)c(NC2CCCC2)n1"
},
"children": []
}
]
},
{
"id": "cmisbzwsk00fzzfddldr2q0da",
"routeId": "cmisbzwsi00fuzfddawom1faz",
"moleculeId": "m64tscyerdr445a695kc9cis",
"parentId": "cmisbzwsj00fwzfddok2qwv0h",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m64tscyerdr445a695kc9cis",
"inchikey": "MKHGVMIXRPGHOO-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1ccccc1)N1OC1c1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisbzwsj00fxzfdd7lk15jtn",
"routeId": "cmisbzwsi00fuzfddawom1faz",
"moleculeId": "hxx9ol5ld5ljo73y74ma6s12",
"parentId": "cmisbzwsj00fvzfdd02oooxjz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07208489B2;0520;781744\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][c:5]([N:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]2)[cH:12][n:13]1>C1CCOC1.[Ni]>[NH2:1][c:2]1[cH:3][cH:4][c:5]([N:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]2)[cH:12][n:13]1\"}",
"molecule": {
"id": "hxx9ol5ld5ljo73y74ma6s12",
"inchikey": "NEUQZUUDMLYGQM-UHFFFAOYSA-N",
"smiles": "Nc1ccc(N2CCCCC2)cn1"
},
"children": [
{
"id": "cmisbzwsk00g0zfddf7hjd8x9",
"routeId": "cmisbzwsi00fuzfddawom1faz",
"moleculeId": "pla4thfxplb98vlncwilpfxy",
"parentId": "cmisbzwsj00fxzfdd7lk15jtn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07208489B2;0519;781743\",\"rsmi\":\"Br[c:7]1[cH:6][cH:5][c:4]([N+:2](=[O:1])[O-:3])[n:15][cH:14]1.[NH:8]1[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]1>CCCC[N+](CCCC)(CCCC)CCCC.CCOC(C)=O.CS(C)=O.O=C(O)O.I.[K+].[K+]>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([N:8]2[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]2)[cH:14][n:15]1\"}",
"molecule": {
"id": "pla4thfxplb98vlncwilpfxy",
"inchikey": "YWBNHAYIHYUOHN-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(N2CCCCC2)cn1"
},
"children": [
{
"id": "cmisbzwsk00g3zfddxjsl50nx",
"routeId": "cmisbzwsi00fuzfddawom1faz",
"moleculeId": "lr13r2z1ygsvvetvv453t1oe",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "NQRYJNQNLNOLGT-UHFFFAOYSA-N",
"smiles": "C1CCNCC1"
},
"children": []
},
{
"id": "cmisbzwsk00g4zfddl70429xy",
"routeId": "cmisbzwsi00fuzfddawom1faz",
"moleculeId": "a30p1zzxqh2bhnex2a0w617j",
"parentId": "cmisbzwsk00g0zfddf7hjd8x9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "ATXXLNCPVSUCNK-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Br)cn1"
},
"children": []
}
]
}
]
}
]
}
}