Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c2c1N
InChiKey
RVPNRQPMZBNTBC-UHFFFAOYSA-N
Route Content Hash
bd417bba1e60c6ba1480305936e9581e13e4f823d9dd843399cb539b6cf936b6
Route Signature
8f8fc6e0839c08c0c12574917d2b9d848e06cfc0f1895bfbe6074447bb5287d2
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ahl026z7qdddb68j052",
"signature": "8f8fc6e0839c08c0c12574917d2b9d848e06cfc0f1895bfbe6074447bb5287d2",
"contentHash": "bd417bba1e60c6ba1480305936e9581e13e4f823d9dd843399cb539b6cf936b6",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ahl026y7qddz8mtsypr",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01242",
"moleculeId": "yamyqbbl96bam5azgyjpz72p",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "yamyqbbl96bam5azgyjpz72p",
"inchikey": "RVPNRQPMZBNTBC-UHFFFAOYSA-N",
"smiles": "NC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c2c1N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ahm02707qddnrrlf73t",
"routeId": "cmisc0ahl026z7qdddb68j052",
"moleculeId": "yamyqbbl96bam5azgyjpz72p",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080004271A1;0749;533212\",\"rsmi\":\"[C:21](=[O:22])=[N:23][c:24]1[cH:25][cH:26][c:27]([C:28]([F:29])([F:30])[F:31])[cH:32][cH:33]1.[NH2:1][C:2](=[O:3])[c:4]1[c:5]([NH2:6])[c:7]2[c:8]([n:9][c:10]([NH:11][CH:12]3[CH2:13][CH2:14]3)[n:15][c:16]2-[c:17]2[cH:18][c:19]([NH2:20])[cH:34][cH:35][cH:36]2)[s:37]1>C1CCOC1>[NH2:1][C:2](=[O:3])[c:4]1[c:5]([NH2:6])[c:7]2[c:8]([n:9][c:10]([NH:11][CH:12]3[CH2:13][CH2:14]3)[n:15][c:16]2-[c:17]2[cH:18][c:19]([NH:20][C:21](=[O:22])[NH:23][c:24]3[cH:25][cH:26][c:27]([C:28]([F:29])([F:30])[F:31])[cH:32][cH:33]3)[cH:34][cH:35][cH:36]2)[s:37]1\"}",
"molecule": {
"id": "yamyqbbl96bam5azgyjpz72p",
"inchikey": "RVPNRQPMZBNTBC-UHFFFAOYSA-N",
"smiles": "NC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c2c1N"
},
"children": [
{
"id": "cmisc0ahm02717qddf611urw3",
"routeId": "cmisc0ahl026z7qdddb68j052",
"moleculeId": "qpql4qxlsxi688ovnby0mjqq",
"parentId": "cmisc0ahm02707qddnrrlf73t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080004271A1;0739;533207\",\"rsmi\":\"O=[N+:20]([O-])[c:19]1[cH:18][c:17](-[c:16]2[c:7]3[c:5]([NH2:6])[c:4]([C:2]([NH2:1])=[O:3])[s:24][c:8]3[n:9][c:10]([NH:11][CH:12]3[CH2:13][CH2:14]3)[n:15]2)[cH:23][cH:22][cH:21]1>CCO.CCOC(C)=O.[H][H].[Pd]>[NH2:1][C:2](=[O:3])[c:4]1[c:5]([NH2:6])[c:7]2[c:8]([n:9][c:10]([NH:11][CH:12]3[CH2:13][CH2:14]3)[n:15][c:16]2-[c:17]2[cH:18][c:19]([NH2:20])[cH:21][cH:22][cH:23]2)[s:24]1\"}",
"molecule": {
"id": "qpql4qxlsxi688ovnby0mjqq",
"inchikey": "JUNUOUUZHDRSEL-UHFFFAOYSA-N",
"smiles": "NC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(N)c3)c2c1N"
},
"children": [
{
"id": "cmisc0ahm02737qddj64ea3gg",
"routeId": "cmisc0ahl026z7qdddb68j052",
"moleculeId": "kn7km5tdmup9wgxpu4b0wtrv",
"parentId": "cmisc0ahm02717qddf611urw3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080004271A1;0737;533206\",\"rsmi\":\"[NH2:1][C:2](=[O:3])[CH2:4][S:26][c:8]1[c:7]([C:5]#[N:6])[c:16](-[c:17]2[cH:18][c:19]([N+:20](=[O:21])[O-:22])[cH:23][cH:24][cH:25]2)[n:15][c:10]([NH:11][CH:12]2[CH2:13][CH2:14]2)[n:9]1>CCO.CCO.Cl.[Na+]>[NH2:1][C:2](=[O:3])[c:4]1[c:5]([NH2:6])[c:7]2[c:8]([n:9][c:10]([NH:11][CH:12]3[CH2:13][CH2:14]3)[n:15][c:16]2-[c:17]2[cH:18][c:19]([N+:20](=[O:21])[O-:22])[cH:23][cH:24][cH:25]2)[s:26]1\"}",
"molecule": {
"id": "kn7km5tdmup9wgxpu4b0wtrv",
"inchikey": "AEIFIALJRHSPPA-UHFFFAOYSA-N",
"smiles": "NC(=O)c1sc2nc(NC3CC3)nc(-c3cccc([N+](=O)[O-])c3)c2c1N"
},
"children": [
{
"id": "cmisc0ahm02747qddx742rnww",
"routeId": "cmisc0ahl026z7qdddb68j052",
"moleculeId": "j6t2y2o1jb0er7bx77bk0s9k",
"parentId": "cmisc0ahm02737qddj64ea3gg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080004271A1;0736;533205\",\"rsmi\":\"Cl[c:21]1[c:3]([C:2]#[N:1])[c:4](-[c:5]2[cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12][cH:13]2)[n:14][c:15]([NH:16][CH:17]2[CH2:18][CH2:19]2)[n:20]1.[SH:22][CH2:23][C:24]([NH2:25])=[O:26]>CCO.O=C(O)O.[K+].[K+]>[N:1]#[C:2][c:3]1[c:4](-[c:5]2[cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12][cH:13]2)[n:14][c:15]([NH:16][CH:17]2[CH2:18][CH2:19]2)[n:20][c:21]1[S:22][CH2:23][C:24]([NH2:25])=[O:26]\"}",
"molecule": {
"id": "j6t2y2o1jb0er7bx77bk0s9k",
"inchikey": "SMOOGJCUUJPHFB-UHFFFAOYSA-N",
"smiles": "N#Cc1c(SCC(N)=O)nc(NC2CC2)nc1-c1cccc([N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisc0ahm02757qddt0ahr2gj",
"routeId": "cmisc0ahl026z7qdddb68j052",
"moleculeId": "hmri2gj4jgoqzt77i4c90bzh",
"parentId": "cmisc0ahm02747qddx742rnww",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080004271A1;0735;533204\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:22].O[c:21]1[c:3]([C:2]#[N:1])[c:4](-[c:5]2[cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12][cH:13]2)[n:14][c:15]([NH:16][CH:17]2[CH2:18][CH2:19]2)[n:20]1>C1COCCO1>[N:1]#[C:2][c:3]1[c:4](-[c:5]2[cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12][cH:13]2)[n:14][c:15]([NH:16][CH:17]2[CH2:18][CH2:19]2)[n:20][c:21]1[Cl:22]\"}",
"molecule": {
"id": "hmri2gj4jgoqzt77i4c90bzh",
"inchikey": "INQCNIQUSLFKTK-UHFFFAOYSA-N",
"smiles": "N#Cc1c(Cl)nc(NC2CC2)nc1-c1cccc([N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisc0ahn02777qddmpecn5jz",
"routeId": "cmisc0ahl026z7qdddb68j052",
"moleculeId": "ziphbanecic8znvzt19xwo7m",
"parentId": "cmisc0ahm02757qddt0ahr2gj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ziphbanecic8znvzt19xwo7m",
"inchikey": "XJOLEYZDARLKGR-UHFFFAOYSA-N",
"smiles": "N#Cc1c(O)nc(NC2CC2)nc1-c1cccc([N+](=O)[O-])c1"
},
"children": []
},
{
"id": "cmisc0ahn02787qddj3wp9sx6",
"routeId": "cmisc0ahl026z7qdddb68j052",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc0ahm02757qddt0ahr2gj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc0ahn02767qddz3a9qbss",
"routeId": "cmisc0ahl026z7qdddb68j052",
"moleculeId": "skq2vtbftewtrgow7v2rh7b9",
"parentId": "cmisc0ahm02747qddx742rnww",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "skq2vtbftewtrgow7v2rh7b9",
"inchikey": "GYXHHICIFZSKKZ-UHFFFAOYSA-N",
"smiles": "N=C(O)CS"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0ahm02727qdd1zypym21",
"routeId": "cmisc0ahl026z7qdddb68j052",
"moleculeId": "l4cex0f7ticlt7osmapsrs5v",
"parentId": "cmisc0ahm02707qddnrrlf73t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l4cex0f7ticlt7osmapsrs5v",
"inchikey": "QZTWVDCKDWZCLV-UHFFFAOYSA-N",
"smiles": "O=C=Nc1ccc(C(F)(F)F)cc1"
},
"children": []
}
]
}
}