Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCCCCCCCCCCCSCC(CBr)OC
InChiKey
NLAJPLLIHZMNCH-UHFFFAOYSA-N
Route Signature
5ec7fdbd6571399df190921c3fc38863fd30d72392ee114c1263bc7d10cd3533
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00ks03kv19ddcnxz4yad",
"signature": "5ec7fdbd6571399df190921c3fc38863fd30d72392ee114c1263bc7d10cd3533",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0d9x02goa8dd6n56z6g7",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00100",
"moleculeId": "mfy6tke4yd494n5nyykff1fu",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mfy6tke4yd494n5nyykff1fu",
"inchikey": "NLAJPLLIHZMNCH-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCCCCCSCC(CBr)OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00kt03kw19ddf5a74bzx",
"routeId": "cmisc00ks03kv19ddcnxz4yad",
"moleculeId": "mfy6tke4yd494n5nyykff1fu",
"parentId": null,
"reactionStepId": "rms999gv07xb75r9syw9r83o",
"isLeaf": false,
"molecule": {
"id": "mfy6tke4yd494n5nyykff1fu",
"inchikey": "NLAJPLLIHZMNCH-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCCCCCSCC(CBr)OC"
},
"reactionStep": {
"id": "rms999gv07xb75r9syw9r83o",
"reactionHash": "64e5b0216df829daca44e62a9de3bca2cf50f83433b934fb0f266145a0d710c7",
"template": null,
"metadata": "{\"ID\":\"US05614548;;365025\",\"rsmi\":\"CS(=O)(=O)O[CH2:20][CH:19]([CH2:18][S:17][CH2:16][CH2:15][CH2:14][CH2:13][CH2:12][CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[O:22][CH3:23].[BrH:21]>CC(C)=O.[Li+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][S:17][CH2:18][CH:19]([CH2:20][Br:21])[O:22][CH3:23]\"}"
},
"children": [
{
"id": "cmisc00kt03kx19dds7ec0gq9",
"routeId": "cmisc00ks03kv19ddcnxz4yad",
"moleculeId": "drktij7mo22reftheexe6y48",
"parentId": "cmisc00kt03kw19ddf5a74bzx",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "drktij7mo22reftheexe6y48",
"inchikey": "CPELXLSAUQHCOX-UHFFFAOYSA-N",
"smiles": "Br"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00ku03ky19ddfh85b9tt",
"routeId": "cmisc00ks03kv19ddcnxz4yad",
"moleculeId": "luqd38rqn7ir2zdq60gj3j24",
"parentId": "cmisc00kt03kw19ddf5a74bzx",
"reactionStepId": "xld458po0v92jszy5tsadbrg",
"isLeaf": false,
"molecule": {
"id": "luqd38rqn7ir2zdq60gj3j24",
"inchikey": "AJRZFPDPIZAYLR-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCCCCCSCC(COS(C)(=O)=O)OC"
},
"reactionStep": {
"id": "xld458po0v92jszy5tsadbrg",
"reactionHash": "6406a7e30b66bd96ee697f88ba4929898fd95bd68c85de7d77d10455aa069a5c",
"template": null,
"metadata": "{\"ID\":\"US05614548;;365023\",\"rsmi\":\"Cl[S:22]([CH3:23])(=[O:24])=[O:25].[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][S:17][CH2:18][CH:19]([CH2:20][OH:21])[O:26][CH3:27]>CCN(CC)CC.ClCCl>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][S:17][CH2:18][CH:19]([CH2:20][O:21][S:22]([CH3:23])(=[O:24])=[O:25])[O:26][CH3:27]\"}"
},
"children": [
{
"id": "cmisc00ku03kz19dd5694dpqj",
"routeId": "cmisc00ks03kv19ddcnxz4yad",
"moleculeId": "uxg0erb4zzuaqk0443u6nj5i",
"parentId": "cmisc00ku03ky19ddfh85b9tt",
"reactionStepId": "llo3k73evewi2bdj7bhxrepp",
"isLeaf": false,
"molecule": {
"id": "uxg0erb4zzuaqk0443u6nj5i",
"inchikey": "MYQGHXAXDPWMQX-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCCCCCSCC(CO)OC"
},
"reactionStep": {
"id": "llo3k73evewi2bdj7bhxrepp",
"reactionHash": "58dfa5a9771bf0ea49d02b27bb05f22a87ee1a164a889639d67e92766f4315b5",
"template": null,
"metadata": "{\"ID\":\"US05614548;;365021\",\"rsmi\":\"c1ccc(C(c2ccccc2)(c2ccccc2)[O:21][CH2:20][CH:19]([CH2:18][S:17][CH2:16][CH2:15][CH2:14][CH2:13][CH2:12][CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[O:22][CH3:23])cc1>CO.ClC(Cl)Cl.ClC(Cl)Cl.O=C(O)O.[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][S:17][CH2:18][CH:19]([CH2:20][OH:21])[O:22][CH3:23]\"}"
},
"children": [
{
"id": "cmisc00ku03l119ddg9jnlxt0",
"routeId": "cmisc00ks03kv19ddcnxz4yad",
"moleculeId": "vebzm5wc45sleukkn3ukmp7l",
"parentId": "cmisc00ku03kz19dd5694dpqj",
"reactionStepId": "q88f64hsgbbh0aclum2qjpcz",
"isLeaf": false,
"molecule": {
"id": "vebzm5wc45sleukkn3ukmp7l",
"inchikey": "OTPGBBOXQISZLT-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCCCCCSCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC"
},
"reactionStep": {
"id": "q88f64hsgbbh0aclum2qjpcz",
"reactionHash": "091bc281a82c55c9346b424518329e66c12967e12f4ae7880d70f8bd163fbfdb",
"template": null,
"metadata": "{\"ID\":\"US05614548;;365019\",\"rsmi\":\"I[CH3:42].[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][S:17][CH2:18][CH:19]([CH2:20][O:21][C:22]([c:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1)([c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1)[c:35]1[cH:36][cH:37][cH:38][cH:39][cH:40]1)[OH:41]>C1CCOC1.O.[HH].[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][S:17][CH2:18][CH:19]([CH2:20][O:21][C:22]([c:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1)([c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1)[c:35]1[cH:36][cH:37][cH:38][cH:39][cH:40]1)[O:41][CH3:42]\"}"
},
"children": [
{
"id": "cmisc00ku03l219ddp05vbn7s",
"routeId": "cmisc00ks03kv19ddcnxz4yad",
"moleculeId": "lilw8h54d6xob17yh4gjsgi4",
"parentId": "cmisc00ku03l119ddg9jnlxt0",
"reactionStepId": "ih0i6y8fgi3813dsqyrliufq",
"isLeaf": false,
"molecule": {
"id": "lilw8h54d6xob17yh4gjsgi4",
"inchikey": "BMVOLHXWDRQZOS-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCCCCCSCC(O)COC(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"reactionStep": {
"id": "ih0i6y8fgi3813dsqyrliufq",
"reactionHash": "c184b516fe0a7afb8a53e61b3d569190c98d31b3e3ca8383b6112b13ebd1d664",
"template": null,
"metadata": "{\"ID\":\"US05614548;;365018\",\"rsmi\":\"Cl[C:23]([c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1)([c:30]1[cH:31][cH:32][cH:33][cH:34][cH:35]1)[c:36]1[cH:37][cH:38][cH:39][cH:40][cH:41]1.[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][S:17][CH2:18][CH:19]([OH:20])[CH2:21][OH:22]>c1ccncc1>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][S:17][CH2:18][CH:19]([OH:20])[CH2:21][O:22][C:23]([c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1)([c:30]1[cH:31][cH:32][cH:33][cH:34][cH:35]1)[c:36]1[cH:37][cH:38][cH:39][cH:40][cH:41]1\"}"
},
"children": [
{
"id": "cmisc00ku03l419ddq38zwbjt",
"routeId": "cmisc00ks03kv19ddcnxz4yad",
"moleculeId": "s12a0m9apxsn32iswdcwase0",
"parentId": "cmisc00ku03l219ddp05vbn7s",
"reactionStepId": "tlnln57qx4m44135ne552zdv",
"isLeaf": false,
"molecule": {
"id": "s12a0m9apxsn32iswdcwase0",
"inchikey": "MKCDFJBJFWUKLN-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCCCCCSCC(O)CO"
},
"reactionStep": {
"id": "tlnln57qx4m44135ne552zdv",
"reactionHash": "a99e6588823d26bcb445180b633d928315e521473d3bf9f8bd116daabfd6cf6a",
"template": null,
"metadata": "{\"ID\":\"US05614548;;365017\",\"rsmi\":\"Br[CH2:16][CH2:15][CH2:14][CH2:13][CH2:12][CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1].[SH:17][CH2:18][CH:19]([OH:20])[CH2:21][OH:22]>CCO.[K+].O>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][S:17][CH2:18][CH:19]([OH:20])[CH2:21][OH:22]\"}"
},
"children": [
{
"id": "cmisc00kv03l619ddhjyaf4v8",
"routeId": "cmisc00ks03kv19ddcnxz4yad",
"moleculeId": "br8ds6q6zoeb530zs7vzycya",
"parentId": "cmisc00ku03l419ddq38zwbjt",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "br8ds6q6zoeb530zs7vzycya",
"inchikey": "HNTGIJLWHDPAFN-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCCCCCBr"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00kv03l719ddejgb7u2w",
"routeId": "cmisc00ks03kv19ddcnxz4yad",
"moleculeId": "x65exnt46ts8uv0dbv60urzg",
"parentId": "cmisc00ku03l419ddq38zwbjt",
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"isLeaf": true,
"molecule": {
"id": "x65exnt46ts8uv0dbv60urzg",
"inchikey": "PJUIMOJAAPLTRJ-UHFFFAOYSA-N",
"smiles": "OCC(O)CS"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc00kv03l519dd80s6bf7y",
"routeId": "cmisc00ks03kv19ddcnxz4yad",
"moleculeId": "idygq94ujiw2bd6birrkgssl",
"parentId": "cmisc00ku03l219ddp05vbn7s",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "idygq94ujiw2bd6birrkgssl",
"inchikey": "JBWKIWSBJXDJDT-UHFFFAOYSA-N",
"smiles": "ClC(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc00ku03l319ddhn7c641w",
"routeId": "cmisc00ks03kv19ddcnxz4yad",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc00ku03l119ddg9jnlxt0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc00ku03l019ddegcq4fpd",
"routeId": "cmisc00ks03kv19ddcnxz4yad",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc00ku03ky19ddfh85b9tt",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}