Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCn1c(-c2ccc(C(C)C)cc2)nc2c(-c3ccccc3)ccc(OC)c21
InChiKey
WMEGNZJQCNDVNQ-UHFFFAOYSA-N
Route Content Hash
fc102e77b6309fdd8bba1a9a8bc17564251430f0ab8f25505193c3b6381475f8
Route Signature
99942788da555123aa3f56f1ac7ca41cd0903bbdc1ebc78c977f1a22c78389e5
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": "cmisc0aqu037d7qdd8m1ocow9",
"signature": "99942788da555123aa3f56f1ac7ca41cd0903bbdc1ebc78c977f1a22c78389e5",
"contentHash": "fc102e77b6309fdd8bba1a9a8bc17564251430f0ab8f25505193c3b6381475f8",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0aqu037c7qddij6k3iwg",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00580",
"moleculeId": "di5dr1cuw3beuucfn6dhfjqp",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "di5dr1cuw3beuucfn6dhfjqp",
"inchikey": "WMEGNZJQCNDVNQ-UHFFFAOYSA-N",
"smiles": "COCCn1c(-c2ccc(C(C)C)cc2)nc2c(-c3ccccc3)ccc(OC)c21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aqv037e7qdd6cdmfo4h",
"routeId": "cmisc0aqu037d7qdd8m1ocow9",
"moleculeId": "di5dr1cuw3beuucfn6dhfjqp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08030497B2;0292;1118024\",\"rsmi\":\"Br[c:24]1[c:17]2[n:16][c:6](-[c:7]3[cH:8][cH:9][c:10]([CH:11]([CH3:12])[CH3:13])[cH:14][cH:15]3)[n:5]([CH2:4][CH2:3][O:2][CH3:1])[c:18]2[c:19]([O:20][CH3:21])[cH:22][cH:23]1.OB(O)[c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1>Cc1ccccc1.O.O=C(O)O.[Na+].[Na+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][CH2:3][CH2:4][n:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([CH:11]([CH3:12])[CH3:13])[cH:14][cH:15]2)[n:16][c:17]2[c:18]1[c:19]([O:20][CH3:21])[cH:22][cH:23][c:24]2-[c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1\"}",
"molecule": {
"id": "di5dr1cuw3beuucfn6dhfjqp",
"inchikey": "WMEGNZJQCNDVNQ-UHFFFAOYSA-N",
"smiles": "COCCn1c(-c2ccc(C(C)C)cc2)nc2c(-c3ccccc3)ccc(OC)c21"
},
"children": [
{
"id": "cmisc0aqv037f7qddqhhrt2vq",
"routeId": "cmisc0aqu037d7qdd8m1ocow9",
"moleculeId": "zfq47dore0m83zjq2slq6sjc",
"parentId": "cmisc0aqv037e7qdd6cdmfo4h",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08030497B2;0234;1118015\",\"rsmi\":\"Br[CH2:4][CH2:3][O:2][CH3:1].[nH:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([CH:11]([CH3:12])[CH3:13])[cH:14][cH:15]2)[n:16][c:17]2[c:18]1[c:19]([O:20][CH3:21])[cH:22][cH:23][c:24]2[Br:25]>CN(C)C=O.O.[HH].[Na+]>[CH3:1][O:2][CH2:3][CH2:4][n:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([CH:11]([CH3:12])[CH3:13])[cH:14][cH:15]2)[n:16][c:17]2[c:18]1[c:19]([O:20][CH3:21])[cH:22][cH:23][c:24]2[Br:25]\"}",
"molecule": {
"id": "zfq47dore0m83zjq2slq6sjc",
"inchikey": "MUNWQWHRPBVEMS-UHFFFAOYSA-N",
"smiles": "COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)ccc(OC)c21"
},
"children": [
{
"id": "cmisc0aqv037h7qddxbpyyb17",
"routeId": "cmisc0aqu037d7qdd8m1ocow9",
"moleculeId": "xsrr5exl070v1jivarv0kiv2",
"parentId": "cmisc0aqv037f7qddqhhrt2vq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xsrr5exl070v1jivarv0kiv2",
"inchikey": "YZUPZGFPHUVJKC-UHFFFAOYSA-N",
"smiles": "COCCBr"
},
"children": []
},
{
"id": "cmisc0aqv037i7qddwz68mbqm",
"routeId": "cmisc0aqu037d7qdd8m1ocow9",
"moleculeId": "k3bu1i74kiz47ui2ne6ybsyk",
"parentId": "cmisc0aqv037f7qddqhhrt2vq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08030497B2;0239;1118016\",\"rsmi\":\"O=[C:11]([NH:10][c:9]1[c:3]([O:2][CH3:1])[cH:4][cH:5][c:6]([Br:7])[c:8]1[NH2:21])[c:12]1[cH:13][cH:14][c:15]([CH:16]([CH3:17])[CH3:18])[cH:19][cH:20]1>CC(=O)O.CCOC(C)=O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([Br:7])[c:8]2[c:9]1[nH:10][c:11](-[c:12]1[cH:13][cH:14][c:15]([CH:16]([CH3:17])[CH3:18])[cH:19][cH:20]1)[n:21]2\"}",
"molecule": {
"id": "k3bu1i74kiz47ui2ne6ybsyk",
"inchikey": "WFKFLPVFEYSZSK-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)c2nc(-c3ccc(C(C)C)cc3)[nH]c12"
},
"children": [
{
"id": "cmisc0aqv037j7qddt0los5w1",
"routeId": "cmisc0aqu037d7qdd8m1ocow9",
"moleculeId": "c37vkjrh21bdfkpcyb5a2a0n",
"parentId": "cmisc0aqv037i7qddwz68mbqm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08030497B2;0241;1118017\",\"rsmi\":\"O[C:12](=[O:13])[c:14]1[cH:15][cH:16][c:17]([CH:18]([CH3:19])[CH3:20])[cH:21][cH:22]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([Br:7])[c:8]([NH2:9])[c:10]1[NH2:11]>CN(C)c1ccncc1.ClCCCl.ClCCl>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([Br:7])[c:8]([NH2:9])[c:10]1[NH:11][C:12](=[O:13])[c:14]1[cH:15][cH:16][c:17]([CH:18]([CH3:19])[CH3:20])[cH:21][cH:22]1\"}",
"molecule": {
"id": "c37vkjrh21bdfkpcyb5a2a0n",
"inchikey": "DNIAPRIUEZFZCJ-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)c(N)c1NC(=O)c1ccc(C(C)C)cc1"
},
"children": [
{
"id": "cmisc0aqv037k7qddq5whqa6p",
"routeId": "cmisc0aqu037d7qdd8m1ocow9",
"moleculeId": "e8w2fuvvaubu0l7x3jzlt81h",
"parentId": "cmisc0aqv037j7qddt0los5w1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e8w2fuvvaubu0l7x3jzlt81h",
"inchikey": "CKMXAIVXVKGGFM-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc(C(=O)O)cc1"
},
"children": []
},
{
"id": "cmisc0aqw037l7qdd8bwf79mf",
"routeId": "cmisc0aqu037d7qdd8m1ocow9",
"moleculeId": "wirtf4wg6tejbt9f86zfruu7",
"parentId": "cmisc0aqv037j7qddt0los5w1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08030497B2;0243;1118018\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([O:2][CH3:1])[cH:11][cH:10][c:8]([Br:9])[c:6]1[N+:7](=O)[O-]>C1CCOC1.[Ni]>[CH3:1][O:2][c:3]1[c:4]([NH2:5])[c:6]([NH2:7])[c:8]([Br:9])[cH:10][cH:11]1\"}",
"molecule": {
"id": "wirtf4wg6tejbt9f86zfruu7",
"inchikey": "HTNRRCCXOPNUDZ-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)c(N)c1N"
},
"children": [
{
"id": "cmisc0aqw037m7qddzftntqt4",
"routeId": "cmisc0aqu037d7qdd8m1ocow9",
"moleculeId": "wnzidmg73garfjgo340dsa31",
"parentId": "cmisc0aqw037l7qdd8bwf79mf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08030497B2;0245;1118019\",\"rsmi\":\"O[N+:5](=[O:6])[O-:7].[CH3:1][O:2][c:3]1[cH:4][c:8]([N+:9](=[O:10])[O-:11])[c:12]([Br:13])[cH:14][cH:15]1>O=S(=O)(O)O>[CH3:1][O:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[c:8]([N+:9](=[O:10])[O-:11])[c:12]([Br:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "wnzidmg73garfjgo340dsa31",
"inchikey": "XFWBPNPOHJWYAY-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)c([N+](=O)[O-])c1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc0aqw037n7qddb75f60si",
"routeId": "cmisc0aqu037d7qdd8m1ocow9",
"moleculeId": "dtdrwy7h9vpiqz3s3dazt9yj",
"parentId": "cmisc0aqw037m7qddzftntqt4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dtdrwy7h9vpiqz3s3dazt9yj",
"inchikey": "KCOBIBRGPCFIGF-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)c([N+](=O)[O-])c1"
},
"children": []
},
{
"id": "cmisc0aqw037o7qdd13imptqt",
"routeId": "cmisc0aqu037d7qdd8m1ocow9",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc0aqw037m7qddzftntqt4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
}
]
}
]
}
]
},
{
"id": "cmisc0aqv037g7qddm9si2r8k",
"routeId": "cmisc0aqu037d7qdd8m1ocow9",
"moleculeId": "wyu0ac67w7zr1yrh8gd7rvdj",
"parentId": "cmisc0aqv037e7qdd6cdmfo4h",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wyu0ac67w7zr1yrh8gd7rvdj",
"inchikey": "HXITXNWTGFUOAU-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1"
},
"children": []
}
]
}
}