Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc2ncc(=O)n(CCCCNC3CC(=O)N(c4ccc5c(c4)NC(=O)CO5)C3)c2c1
InChiKey
ZKNHOWVOIGRIJM-UHFFFAOYSA-N
Route Content Hash
b4a94ecc9d77785e08ea12e8a15556ba4fbb4a67decb3c6d192493d43ddac741
Route Signature
fa11e73cacb68d8a8a8a67ff74a3f90672fb092311e0e91cfc3aa3fabf3b117a
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc080o01so5iddbv5dada3",
"signature": "fa11e73cacb68d8a8a8a67ff74a3f90672fb092311e0e91cfc3aa3fabf3b117a",
"contentHash": "b4a94ecc9d77785e08ea12e8a15556ba4fbb4a67decb3c6d192493d43ddac741",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc080n01sn5iddfdxwnyxl",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02168",
"moleculeId": "p4ow3dwbi4eeq8kwe9ndifrt",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "p4ow3dwbi4eeq8kwe9ndifrt",
"inchikey": "ZKNHOWVOIGRIJM-UHFFFAOYSA-N",
"smiles": "COc1ccc2ncc(=O)n(CCCCNC3CC(=O)N(c4ccc5c(c4)NC(=O)CO5)C3)c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc080o01sp5idd9qpfb92i",
"routeId": "cmisc080o01so5iddbv5dada3",
"moleculeId": "p4ow3dwbi4eeq8kwe9ndifrt",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140187542A1;0204;1545964\",\"rsmi\":\"O=[CH:15][CH2:14][CH2:13][CH2:12][n:11]1[c:9](=[O:10])[cH:8][n:7][c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:35][c:34]21.[NH2:16][CH:17]1[CH2:18][C:19](=[O:20])[N:21]([c:22]2[cH:23][c:24]3[c:25]([cH:26][cH:27]2)[O:28][CH2:29][C:30](=[O:31])[NH:32]3)[CH2:33]1>CC(=O)OB(OC(C)=O)OC(C)=O.CO.ClC(Cl)Cl.[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[n:7][cH:8][c:9](=[O:10])[n:11]([CH2:12][CH2:13][CH2:14][CH2:15][NH:16][CH:17]3[CH2:18][C:19](=[O:20])[N:21]([c:22]4[cH:23][c:24]5[c:25]([cH:26][cH:27]4)[O:28][CH2:29][C:30](=[O:31])[NH:32]5)[CH2:33]3)[c:34]2[cH:35]1\"}",
"molecule": {
"id": "p4ow3dwbi4eeq8kwe9ndifrt",
"inchikey": "ZKNHOWVOIGRIJM-UHFFFAOYSA-N",
"smiles": "COc1ccc2ncc(=O)n(CCCCNC3CC(=O)N(c4ccc5c(c4)NC(=O)CO5)C3)c2c1"
},
"children": [
{
"id": "cmisc080p01sq5idd2fvnkler",
"routeId": "cmisc080o01so5iddbv5dada3",
"moleculeId": "wy5ush7zoktgsjctod5wpzvy",
"parentId": "cmisc080o01sp5idd9qpfb92i",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140187542A1;0188;1545960\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[n:7][cH:8][c:9](=[O:10])[n:11]([CH2:12][CH2:13][CH2:14][CH2:15][OH:16])[c:17]2[cH:18]1>CCN(CC)CC.CS(C)=O.ClCCl.O=C(Cl)C(=O)Cl.Cl.N>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[n:7][cH:8][c:9](=[O:10])[n:11]([CH2:12][CH2:13][CH2:14][CH:15]=[O:16])[c:17]2[cH:18]1\"}",
"molecule": {
"id": "wy5ush7zoktgsjctod5wpzvy",
"inchikey": "WGNZSCOMXPLYNJ-UHFFFAOYSA-N",
"smiles": "COc1ccc2ncc(=O)n(CCCC=O)c2c1"
},
"children": [
{
"id": "cmisc080p01ss5iddll1zv4ua",
"routeId": "cmisc080o01so5iddbv5dada3",
"moleculeId": "k3ea0eqtc9k61l1tau3q1egi",
"parentId": "cmisc080p01sq5idd2fvnkler",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140187542A1;0184;1545959\",\"rsmi\":\"CC(C)(C)[Si](C)(C)[O:16][CH2:15][CH2:14][CH2:13][CH2:12][n:11]1[c:9](=[O:10])[cH:8][n:7][c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:18][c:17]21>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.CCOC(C)=O.F>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[n:7][cH:8][c:9](=[O:10])[n:11]([CH2:12][CH2:13][CH2:14][CH2:15][OH:16])[c:17]2[cH:18]1\"}",
"molecule": {
"id": "k3ea0eqtc9k61l1tau3q1egi",
"inchikey": "XOEHPXUPSNAJHV-UHFFFAOYSA-N",
"smiles": "COc1ccc2ncc(=O)n(CCCCO)c2c1"
},
"children": [
{
"id": "cmisc080p01su5iddszd74dbs",
"routeId": "cmisc080o01so5iddbv5dada3",
"moleculeId": "l6ly3qe6oqj42xl85rh2k2v7",
"parentId": "cmisc080p01ss5iddll1zv4ua",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140187542A1;0180;1545958\",\"rsmi\":\"Br[CH2:12][CH2:13][CH2:14][CH2:15][O:16][Si:17]([CH3:18])([CH3:19])[C:20]([CH3:21])([CH3:22])[CH3:23].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[n:7][cH:8][c:9](=[O:10])[nH:11][c:24]2[cH:25]1>CCOC(C)=O.CN(C)C=O.[HH].I.[Li+].[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[n:7][cH:8][c:9](=[O:10])[n:11]([CH2:12][CH2:13][CH2:14][CH2:15][O:16][Si:17]([CH3:18])([CH3:19])[C:20]([CH3:21])([CH3:22])[CH3:23])[c:24]2[cH:25]1\"}",
"molecule": {
"id": "l6ly3qe6oqj42xl85rh2k2v7",
"inchikey": "RDIPOELZNDQDKR-UHFFFAOYSA-N",
"smiles": "COc1ccc2ncc(=O)n(CCCCO[Si](C)(C)C(C)(C)C)c2c1"
},
"children": [
{
"id": "cmisc080p01sv5iddvlygkw7s",
"routeId": "cmisc080o01so5iddbv5dada3",
"moleculeId": "ekcr4gc6ava7dqpge7d8d09i",
"parentId": "cmisc080p01su5iddszd74dbs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ekcr4gc6ava7dqpge7d8d09i",
"inchikey": "YORLKVKBZRVNMZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCCCBr"
},
"children": []
},
{
"id": "cmisc080p01sw5iddhqcftwcw",
"routeId": "cmisc080o01so5iddbv5dada3",
"moleculeId": "mqcwtagarsnu63q2msda49s5",
"parentId": "cmisc080p01su5iddszd74dbs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mqcwtagarsnu63q2msda49s5",
"inchikey": "GVERQUMLAYWTMA-UHFFFAOYSA-N",
"smiles": "COc1ccc2ncc(=O)[nH]c2c1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc080p01sr5iddpndkre2n",
"routeId": "cmisc080o01so5iddbv5dada3",
"moleculeId": "kpzpmr4lbz0zdfxu31jn2vh1",
"parentId": "cmisc080o01sp5idd9qpfb92i",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140187542A1;0200;1545963\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:1][CH:2]1[CH2:3][C:4](=[O:5])[N:6]([c:7]2[cH:8][c:9]3[c:10]([cH:11][cH:12]2)[O:13][CH2:14][C:15](=[O:16])[NH:17]3)[CH2:18]1>ClCCl.O=C(O)C(F)(F)F>[NH2:1][CH:2]1[CH2:3][C:4](=[O:5])[N:6]([c:7]2[cH:8][c:9]3[c:10]([cH:11][cH:12]2)[O:13][CH2:14][C:15](=[O:16])[NH:17]3)[CH2:18]1\"}",
"molecule": {
"id": "kpzpmr4lbz0zdfxu31jn2vh1",
"inchikey": "UPKTUGQOHDITIM-UHFFFAOYSA-N",
"smiles": "NC1CC(=O)N(c2ccc3c(c2)NC(=O)CO3)C1"
},
"children": [
{
"id": "cmisc080p01st5iddhkq66r0o",
"routeId": "cmisc080o01so5iddbv5dada3",
"moleculeId": "l4j7g51utbb1i0l91w0twk9f",
"parentId": "cmisc080p01sr5iddpndkre2n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l4j7g51utbb1i0l91w0twk9f",
"inchikey": "BANLWOQJUXCYQV-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1CC(=O)N(c2ccc3c(c2)NC(=O)CO3)C1"
},
"children": []
}
]
}
]
}
}