Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)OC1CCCCC1
InChiKey
ABDQCUQJFGMSBW-UHFFFAOYSA-N
Route Content Hash
d21ed1b6b4d0710b09cd159f58c84d5b72f8c893301fcf08b269e171beddefd3
Route Signature
11eb1339a69546caf5f9e90755b2610eee109cef443f54d2bf56af558ce5a568
Synthesis route with 5 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc00f702y419ddkvheixke",
"signature": "11eb1339a69546caf5f9e90755b2610eee109cef443f54d2bf56af558ce5a568",
"contentHash": "d21ed1b6b4d0710b09cd159f58c84d5b72f8c893301fcf08b269e171beddefd3",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d5v01wwa8ddge6aw1n0",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-02003",
"moleculeId": "evmzm9ypua9oe9z1h0julm43",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "evmzm9ypua9oe9z1h0julm43",
"inchikey": "ABDQCUQJFGMSBW-UHFFFAOYSA-N",
"smiles": "CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)OC1CCCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00f802y519dd93vt9k1x",
"routeId": "cmisc00f702y419ddkvheixke",
"moleculeId": "evmzm9ypua9oe9z1h0julm43",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05166214;;262034\",\"rsmi\":\"Cl[C:32](=[O:33])[O:34][CH:35]1[CH2:36][CH2:37][CH2:38][CH2:39][CH2:40]1.[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][NH:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][S:14][c:15]1[n:16][c:17](-[c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[c:24](-[c:25]2[cH:26][cH:27][cH:28][cH:29][cH:30]2)[nH:31]1>Cc1ccccc1.O=C(O)O.[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][N:8]([CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][S:14][c:15]1[n:16][c:17](-[c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[c:24](-[c:25]2[cH:26][cH:27][cH:28][cH:29][cH:30]2)[nH:31]1)[C:32](=[O:33])[O:34][CH:35]1[CH2:36][CH2:37][CH2:38][CH2:39][CH2:40]1\"}",
"molecule": {
"id": "evmzm9ypua9oe9z1h0julm43",
"inchikey": "ABDQCUQJFGMSBW-UHFFFAOYSA-N",
"smiles": "CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)OC1CCCCC1"
},
"children": [
{
"id": "cmisc00f802y619dd14txif0y",
"routeId": "cmisc00f702y419ddkvheixke",
"moleculeId": "mjlaiz02fe6kfrq6g1t1n8bx",
"parentId": "cmisc00f802y519dd93vt9k1x",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05166214;;262008\",\"rsmi\":\"O=[C:9]([NH:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[CH2:10][CH2:11][CH2:12][CH2:13][S:14][c:15]1[n:16][c:17](-[c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[c:24](-[c:25]2[cH:26][cH:27][cH:28][cH:29][cH:30]2)[nH:31]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][NH:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][S:14][c:15]1[n:16][c:17](-[c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[c:24](-[c:25]2[cH:26][cH:27][cH:28][cH:29][cH:30]2)[nH:31]1\"}",
"molecule": {
"id": "mjlaiz02fe6kfrq6g1t1n8bx",
"inchikey": "DYYRJOXSHFGFLC-UHFFFAOYSA-N",
"smiles": "CCCCCCCNCCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1"
},
"children": [
{
"id": "cmisc00f802y819dd1sgyi4s1",
"routeId": "cmisc00f702y419ddkvheixke",
"moleculeId": "sijjp6uc887wjxj38j38dqqs",
"parentId": "cmisc00f802y619dd14txif0y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05166214;;262006\",\"rsmi\":\"O[C:9](=[O:10])[CH2:11][CH2:12][CH2:13][CH2:14][S:15][c:16]1[n:17][c:18](-[c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[c:25](-[c:26]2[cH:27][cH:28][cH:29][cH:30][cH:31]2)[nH:32]1.[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][NH2:8]>C(=NC1CCCCC1)=NC1CCCCC1.CN(C)C=O.O.On1nnc2ccccc21>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][NH:8][C:9](=[O:10])[CH2:11][CH2:12][CH2:13][CH2:14][S:15][c:16]1[n:17][c:18](-[c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[c:25](-[c:26]2[cH:27][cH:28][cH:29][cH:30][cH:31]2)[nH:32]1\"}",
"molecule": {
"id": "sijjp6uc887wjxj38j38dqqs",
"inchikey": "MGGNTFJKZBVEHH-UHFFFAOYSA-N",
"smiles": "CCCCCCCNC(=O)CCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1"
},
"children": [
{
"id": "cmisc00f902y919ddxl7auilg",
"routeId": "cmisc00f702y419ddkvheixke",
"moleculeId": "ytgc09mxh08ccwuzwlinhlzp",
"parentId": "cmisc00f802y819dd1sgyi4s1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ytgc09mxh08ccwuzwlinhlzp",
"inchikey": "WJYIASZWHGOTOU-UHFFFAOYSA-N",
"smiles": "CCCCCCCN"
},
"children": []
},
{
"id": "cmisc00fa02ya19ddrcwoqet5",
"routeId": "cmisc00f702y419ddkvheixke",
"moleculeId": "zodigl6atzply13rqw5bg5t1",
"parentId": "cmisc00f802y819dd1sgyi4s1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05166214;;262005\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH2:4][CH2:5][CH2:6][CH2:7][S:8][c:9]1[n:10][c:11](-[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[c:18](-[c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[nH:25]1>CCO.O.[Na+].O>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH2:6][CH2:7][S:8][c:9]1[n:10][c:11](-[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[c:18](-[c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[nH:25]1\"}",
"molecule": {
"id": "zodigl6atzply13rqw5bg5t1",
"inchikey": "BMGKCVLGODMNGI-UHFFFAOYSA-N",
"smiles": "O=C(O)CCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1"
},
"children": [
{
"id": "cmisc00fa02yb19ddvek5su3t",
"routeId": "cmisc00f702y419ddkvheixke",
"moleculeId": "in5ga8abbnnbli8l32ar5ebt",
"parentId": "cmisc00fa02ya19ddrcwoqet5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05166214;;262004\",\"rsmi\":\"Br[CH2:9][CH2:8][CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[SH:10][c:11]1[n:12][c:13](-[c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[c:20](-[c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[nH:27]1>CN(C)C=O.O=C(O)O.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][CH2:9][S:10][c:11]1[n:12][c:13](-[c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[c:20](-[c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[nH:27]1\"}",
"molecule": {
"id": "in5ga8abbnnbli8l32ar5ebt",
"inchikey": "PPQBDGSLLIPTGD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1"
},
"children": [
{
"id": "cmisc00fa02yc19dd9kwrd89h",
"routeId": "cmisc00f702y419ddkvheixke",
"moleculeId": "kwwyqoyck151imjpdng1740o",
"parentId": "cmisc00fa02yb19ddvek5su3t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "AFRWBGJRWRHQOV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCCBr"
},
"children": []
},
{
"id": "cmisc00fa02yd19ddgn966hai",
"routeId": "cmisc00f702y419ddkvheixke",
"moleculeId": "xtr0ydr0njjkchk0g1matpnl",
"parentId": "cmisc00fa02yb19ddvek5su3t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xtr0ydr0njjkchk0g1matpnl",
"inchikey": "GMTAWLUJHGIUPU-UHFFFAOYSA-N",
"smiles": "S=c1[nH]c(-c2ccccc2)c(-c2ccccc2)[nH]1"
},
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "cmisc00f802y719ddcx0pzx2h",
"routeId": "cmisc00f702y419ddkvheixke",
"moleculeId": "ls8seuethnn9eblvlo39dby2",
"parentId": "cmisc00f802y519dd93vt9k1x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "IWVJLGPDBXCTDA-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OC1CCCCC1"
},
"children": []
}
]
}
}