Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
c1cn(-c2ccc3c(c2)OCCN(CCC2CCCCC2)CCO3)cn1
InChiKey
DEFYESWMZZNKMZ-UHFFFAOYSA-N
Route Content Hash
824d05b24fc1fd728260fba1eb606b526904d412f9cb61d26ec19904ba537674
Route Signature
dbe486ffcfb5ad7f10accd970ab102564878d33b1ece2b31762c17fbb84a5145
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ag0021n7qdd8xjsq6mz",
"signature": "dbe486ffcfb5ad7f10accd970ab102564878d33b1ece2b31762c17fbb84a5145",
"contentHash": "824d05b24fc1fd728260fba1eb606b526904d412f9cb61d26ec19904ba537674",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0ag0021m7qddlehgto7u",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01117",
"moleculeId": "si4dchkugmo402xa08vrrqet",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "si4dchkugmo402xa08vrrqet",
"inchikey": "DEFYESWMZZNKMZ-UHFFFAOYSA-N",
"smiles": "c1cn(-c2ccc3c(c2)OCCN(CCC2CCCCC2)CCO3)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ag1021o7qddkc2oqiyi",
"routeId": "cmisc0ag0021n7qdd8xjsq6mz",
"moleculeId": "si4dchkugmo402xa08vrrqet",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04966967;;220942\",\"rsmi\":\"O=[CH:14][CH2:15][CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]1.[cH:1]1[cH:2][n:3](-[c:4]2[cH:5][c:6]3[c:7]([cH:8][cH:9]2)[O:10][CH2:11][CH2:12][NH:13][CH2:22][CH2:23][O:24]3)[cH:25][n:26]1>BC#N.[Na+]>[cH:1]1[cH:2][n:3](-[c:4]2[cH:5][c:6]3[c:7]([cH:8][cH:9]2)[O:10][CH2:11][CH2:12][N:13]([CH2:14][CH2:15][CH:16]2[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]2)[CH2:22][CH2:23][O:24]3)[cH:25][n:26]1\"}",
"molecule": {
"id": "si4dchkugmo402xa08vrrqet",
"inchikey": "DEFYESWMZZNKMZ-UHFFFAOYSA-N",
"smiles": "c1cn(-c2ccc3c(c2)OCCN(CCC2CCCCC2)CCO3)cn1"
},
"children": [
{
"id": "cmisc0ag1021p7qdd76g9b4ah",
"routeId": "cmisc0ag0021n7qdd8xjsq6mz",
"moleculeId": "ueumtq0mna4lp6tj5h6pi5bb",
"parentId": "cmisc0ag1021o7qddkc2oqiyi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ueumtq0mna4lp6tj5h6pi5bb",
"inchikey": "JJMDTERTPNYIGZ-UHFFFAOYSA-N",
"smiles": "O=CCC1CCCCC1"
},
"children": []
},
{
"id": "cmisc0ag1021q7qddm2q4vhkl",
"routeId": "cmisc0ag0021n7qdd8xjsq6mz",
"moleculeId": "e7k44zplimhano7w3nbsumtb",
"parentId": "cmisc0ag1021o7qddkc2oqiyi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04966967;;220941\",\"rsmi\":\"Cc1ccc(S(=O)(=O)[N:13]2[CH2:12][CH2:11][O:10][c:7]3[c:6]([cH:5][c:4](-[n:3]4[cH:2][cH:1][n:18][cH:17]4)[cH:9][cH:8]3)[O:16][CH2:15][CH2:14]2)cc1>CO.N.[Na]>[cH:1]1[cH:2][n:3](-[c:4]2[cH:5][c:6]3[c:7]([cH:8][cH:9]2)[O:10][CH2:11][CH2:12][NH:13][CH2:14][CH2:15][O:16]3)[cH:17][n:18]1\"}",
"molecule": {
"id": "e7k44zplimhano7w3nbsumtb",
"inchikey": "HYOFFTCWXBFJRR-UHFFFAOYSA-N",
"smiles": "c1cn(-c2ccc3c(c2)OCCNCCO3)cn1"
},
"children": [
{
"id": "cmisc0ag1021r7qddhsecs41n",
"routeId": "cmisc0ag0021n7qdd8xjsq6mz",
"moleculeId": "bcr9wocjw3wsqq0mr3w2v0gz",
"parentId": "cmisc0ag1021q7qddm2q4vhkl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04966967;;220933\",\"rsmi\":\"O=[CH2:21].O=[CH:18][CH:19]=O.[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[N:9]2[CH2:10][CH2:11][O:12][c:13]3[c:14]([cH:15][c:16]([NH2:17])[cH:22][cH:23]3)[O:24][CH2:25][CH2:26]2)[cH:27][cH:28]1.[NH3:20]>O>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[N:9]2[CH2:10][CH2:11][O:12][c:13]3[c:14]([cH:15][c:16](-[n:17]4[cH:18][cH:19][n:20][cH:21]4)[cH:22][cH:23]3)[O:24][CH2:25][CH2:26]2)[cH:27][cH:28]1\"}",
"molecule": {
"id": "bcr9wocjw3wsqq0mr3w2v0gz",
"inchikey": "XWQQYQNQWBFJJC-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)N2CCOc3ccc(-n4ccnc4)cc3OCC2)cc1"
},
"children": [
{
"id": "cmisc0ag1021s7qddgf4tjrgq",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"children": []
},
{
"id": "cmisc0ag2021t7qdd82czq2db",
"routeId": "cmisc0ag0021n7qdd8xjsq6mz",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04966967;;220932\",\"rsmi\":\"O=[N+:17]([O-])[c:16]1[cH:15][c:14]2[c:13]([cH:19][cH:18]1)[O:12][CH2:11][CH2:10][N:9]([S:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:24][cH:23]1)(=[O:7])=[O:8])[CH2:22][CH2:21][O:20]2>CCOC(C)=O.[H][H].O.O.[Pd+2]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[N:9]2[CH2:10][CH2:11][O:12][c:13]3[c:14]([cH:15][c:16]([NH2:17])[cH:18][cH:19]3)[O:20][CH2:21][CH2:22]2)[cH:23][cH:24]1\"}",
"molecule": {
"id": "fpp0qcjrfedu5mxn7jn4xptf",
"inchikey": "LGFSVPWQCMJHGC-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)N2CCOc3ccc(N)cc3OCC2)cc1"
},
"children": [
{
"id": "cmisc0ag2021w7qddfh33g4ng",
"routeId": "cmisc0ag0021n7qdd8xjsq6mz",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "KGUUFVQBOZIRCG-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)N2CCOc3ccc([N+](=O)[O-])cc3OCC2)cc1"
},
"children": []
}
]
},
{
"id": "cmisc0ag2021u7qddur7bm8h9",
"routeId": "cmisc0ag0021n7qdd8xjsq6mz",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc0ag1021r7qddhsecs41n",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
},
{
"id": "cmisc0ag2021v7qddao9ret8p",
"routeId": "cmisc0ag0021n7qdd8xjsq6mz",
"moleculeId": "ruzwuwsk3mijmlqmsln0zjv0",
"parentId": "cmisc0ag1021r7qddhsecs41n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ruzwuwsk3mijmlqmsln0zjv0",
"inchikey": "LEQAOMBKQFMDFZ-UHFFFAOYSA-N",
"smiles": "O=CC=O"
},
"children": []
}
]
}
]
}
]
}
}