Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(-c2ccc(OCCCl)cc2)ccc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChiKey
QOBQOGKSFDONBC-UHFFFAOYSA-N
Route Content Hash
1c85faf3499654c3174c6105cc5cecc5f20604c5f5c8ab877209cbf05cba6972
Route Signature
d3ff2cadd99554b9b4abbfe8b1a048368fbdec7bcf7cf6e6956decb2585946b7
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d7c023ka8ddgavdabpq",
"signature": "aba1fda33a02bb69b9ebfa6e313f555c547f1aa2dc58594218449fbfcadfe1d6",
"contentHash": "a8aac3883596b7bac5c7f1fc3974e7fe343e6b9ccb9bd72848952bb53519315f",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d7a0238a8ddpijrgclg",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00293",
"moleculeId": "izongt6gocdwedauf3pendbj",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "izongt6gocdwedauf3pendbj",
"inchikey": "QOBQOGKSFDONBC-UHFFFAOYSA-N",
"smiles": "Cc1c(-c2ccc(OCCCl)cc2)ccc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0d7c023la8ddlr0nudt2",
"routeId": "cmisc0d7c023ka8ddgavdabpq",
"moleculeId": "izongt6gocdwedauf3pendbj",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100222345A1;0251;937370\",\"rsmi\":\"Cc1ccc(S(=O)(=O)O[CH2:9][CH2:10][Cl:11])cc1.[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][cH:6][c:7]([OH:8])[cH:12][cH:13]2)[cH:14][cH:15][c:16]2[c:17]1[n:18][cH:19][n:20]2[C:21]([c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1)([c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1)[c:34]1[cH:35][cH:36][cH:37][cH:38][cH:39]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][cH:6][c:7]([O:8][CH2:9][CH2:10][Cl:11])[cH:12][cH:13]2)[cH:14][cH:15][c:16]2[c:17]1[n:18][cH:19][n:20]2[C:21]([c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1)([c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1)[c:34]1[cH:35][cH:36][cH:37][cH:38][cH:39]1\"}",
"molecule": {
"id": "izongt6gocdwedauf3pendbj",
"inchikey": "QOBQOGKSFDONBC-UHFFFAOYSA-N",
"smiles": "Cc1c(-c2ccc(OCCCl)cc2)ccc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": [
{
"id": "cmisc0d7c023ma8ddfwgeeis6",
"routeId": "cmisc0d7c023ka8ddgavdabpq",
"moleculeId": "v9itkgv3u5k8s8j6tnws600e",
"parentId": "cmisc0d7c023la8ddlr0nudt2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100222345A1;0248;937369\",\"rsmi\":\"Br[c:3]1[c:2]([CH3:1])[c:14]2[c:13]([cH:12][cH:11]1)[n:17]([C:18]([c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)([c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1)[c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1)[cH:16][n:15]2.OB(O)[c:4]1[cH:5][cH:6][c:7]([OH:8])[cH:9][cH:10]1>COCCOC.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][cH:6][c:7]([OH:8])[cH:9][cH:10]2)[cH:11][cH:12][c:13]2[c:14]1[n:15][cH:16][n:17]2[C:18]([c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)([c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1)[c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1\"}",
"molecule": {
"id": "v9itkgv3u5k8s8j6tnws600e",
"inchikey": "WNZBMPRSKRKZQF-UHFFFAOYSA-N",
"smiles": "Cc1c(-c2ccc(O)cc2)ccc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": [
{
"id": "cmisc0d7c023oa8ddrgdzsao8",
"routeId": "cmisc0d7c023ka8ddgavdabpq",
"moleculeId": "yntzsucifdwmiud1tbwlo3dr",
"parentId": "cmisc0d7c023ma8ddfwgeeis6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100222345A1;0264;937374\",\"rsmi\":\"Cl[C:12]([c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1)([c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1.[CH3:1][c:2]1[c:3]([Br:4])[cH:5][cH:6][c:7]2[c:8]1[n:9][cH:10][nH:11]2>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.[HH].I.[Na+]>[CH3:1][c:2]1[c:3]([Br:4])[cH:5][cH:6][c:7]2[c:8]1[n:9][cH:10][n:11]2[C:12]([c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1)([c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1\"}",
"molecule": {
"id": "yntzsucifdwmiud1tbwlo3dr",
"inchikey": "DTWPIOAUEMRNHD-UHFFFAOYSA-N",
"smiles": "Cc1c(Br)ccc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": [
{
"id": "cmisc0d7d023qa8ddc6f4sjyk",
"routeId": "cmisc0d7c023ka8ddgavdabpq",
"moleculeId": "z2fsvcc89pnphf7q60lkq47y",
"parentId": "cmisc0d7c023oa8ddrgdzsao8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100222345A1;0261;937373\",\"rsmi\":\"O=[CH:10]O.[CH3:1][c:2]1[c:3]([Br:4])[cH:5][cH:6][c:7]([NH2:11])[c:8]1[NH2:9]>Cl.N>[CH3:1][c:2]1[c:3]([Br:4])[cH:5][cH:6][c:7]2[c:8]1[n:9][cH:10][nH:11]2\"}",
"molecule": {
"id": "z2fsvcc89pnphf7q60lkq47y",
"inchikey": "JNXOUOKRAGYUNE-UHFFFAOYSA-N",
"smiles": "Cc1c(Br)ccc2[nH]cnc12"
},
"children": [
{
"id": "cmisc0d7d023sa8ddyak3ljr9",
"routeId": "cmisc0d7c023ka8ddgavdabpq",
"moleculeId": "c845tlbkwbuha69ml2qfgf8d",
"parentId": "cmisc0d7d023qa8ddc6f4sjyk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c845tlbkwbuha69ml2qfgf8d",
"inchikey": "JBZQNBSYFRCDRA-UHFFFAOYSA-N",
"smiles": "Cc1c(Br)ccc(N)c1N"
},
"children": []
},
{
"id": "cmisc0d7d023ta8ddecrs1a4n",
"routeId": "cmisc0d7c023ka8ddgavdabpq",
"moleculeId": "dyeojncnbz3zhmr7p10rfdd4",
"parentId": "cmisc0d7d023qa8ddc6f4sjyk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dyeojncnbz3zhmr7p10rfdd4",
"inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-N",
"smiles": "O=CO"
},
"children": []
}
]
},
{
"id": "cmisc0d7d023ra8ddwm19vciw",
"routeId": "cmisc0d7c023ka8ddgavdabpq",
"moleculeId": "idygq94ujiw2bd6birrkgssl",
"parentId": "cmisc0d7c023oa8ddrgdzsao8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "idygq94ujiw2bd6birrkgssl",
"inchikey": "JBWKIWSBJXDJDT-UHFFFAOYSA-N",
"smiles": "ClC(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc0d7d023pa8ddspmvngju",
"routeId": "cmisc0d7c023ka8ddgavdabpq",
"moleculeId": "nb9f1yv56pehrx90hh4pqinq",
"parentId": "cmisc0d7c023ma8ddfwgeeis6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nb9f1yv56pehrx90hh4pqinq",
"inchikey": "COIQUVGFTILYGA-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(O)cc1"
},
"children": []
}
]
},
{
"id": "cmisc0d7c023na8ddi56ip6oo",
"routeId": "cmisc0d7c023ka8ddgavdabpq",
"moleculeId": "bsyslj6g08fzvp4u5p5qhpmt",
"parentId": "cmisc0d7c023la8ddlr0nudt2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bsyslj6g08fzvp4u5p5qhpmt",
"inchikey": "ZXNMIUJDTOMBPV-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)OCCCl)cc1"
},
"children": []
}
]
}
}