Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(C2CCC(=NOC(C)C)CC2)c2ncnn12
InChiKey
XTYLVGBBIVUXRM-UHFFFAOYSA-N
Route Content Hash
384ce40ea197f2f25a1e860a23a6fd4ba709ed4ed296979fffe3abe00cd43184
Route Signature
189b5e609e4d523b29bccb49fac0d3c65a0119018d9cf757ff03fab032809eb1
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a3n00sh7qdd7h2palny",
"signature": "189b5e609e4d523b29bccb49fac0d3c65a0119018d9cf757ff03fab032809eb1",
"contentHash": "384ce40ea197f2f25a1e860a23a6fd4ba709ed4ed296979fffe3abe00cd43184",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a3n00sg7qddqt0n72bj",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05213",
"moleculeId": "hejwpbp7cpwn6vuq9tttpaw2",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hejwpbp7cpwn6vuq9tttpaw2",
"inchikey": "XTYLVGBBIVUXRM-UHFFFAOYSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(C2CCC(=NOC(C)C)CC2)c2ncnn12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a3n00si7qdddczk6j5j",
"routeId": "cmisc0a3n00sh7qdd7h2palny",
"moleculeId": "hejwpbp7cpwn6vuq9tttpaw2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08283353B2;2717;1237749\",\"rsmi\":\"O=[C:31]1[CH2:30][CH2:29][CH:28]([n:27]2[c:25](=[O:26])[c:5]([CH2:6][c:7]3[cH:8][cH:9][c:10](-[c:11]4[c:12](-[c:13]5[n:14][o:15][c:16](=[O:17])[nH:18]5)[cH:19][cH:20][cH:21][cH:22]4)[cH:23][cH:24]3)[c:4]([CH2:3][CH2:2][CH3:1])[n:43]3[c:39]2[n:40][cH:41][n:42]3)[CH2:38][CH2:37]1.[NH2:32][O:33][CH:34]([CH3:35])[CH3:36]>CCOC(C)=O.Cl.Cl.O.c1ccncc1>[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[c:12](-[c:13]4[n:14][o:15][c:16](=[O:17])[nH:18]4)[cH:19][cH:20][cH:21][cH:22]3)[cH:23][cH:24]2)[c:25](=[O:26])[n:27]([CH:28]2[CH2:29][CH2:30][C:31](=[N:32][O:33][CH:34]([CH3:35])[CH3:36])[CH2:37][CH2:38]2)[c:39]2[n:40][cH:41][n:42][n:43]12\"}",
"molecule": {
"id": "hejwpbp7cpwn6vuq9tttpaw2",
"inchikey": "XTYLVGBBIVUXRM-UHFFFAOYSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(C2CCC(=NOC(C)C)CC2)c2ncnn12"
},
"children": [
{
"id": "cmisc0a3o00sj7qddtbpmm8ge",
"routeId": "cmisc0a3n00sh7qdd7h2palny",
"moleculeId": "bvwkuncidpnbgypmmf4iq5hg",
"parentId": "cmisc0a3n00si7qdddczk6j5j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bvwkuncidpnbgypmmf4iq5hg",
"inchikey": "HLYVNXRHROOICH-UHFFFAOYSA-N",
"smiles": "CC(C)ON"
},
"children": []
},
{
"id": "cmisc0a3o00sk7qdd91k9ip7w",
"routeId": "cmisc0a3n00sh7qdd7h2palny",
"moleculeId": "tmks8b34t1lofyce2727iyxl",
"parentId": "cmisc0a3n00si7qdddczk6j5j",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08283353B2;2567;1237709\",\"rsmi\":\"C1C[O:32][C:31]2(O1)[CH2:30][CH2:29][CH:28]([n:27]1[c:25](=[O:26])[c:5]([CH2:6][c:7]3[cH:8][cH:9][c:10](-[c:11]4[c:12](-[c:13]5[n:14][o:15][c:16](=[O:17])[nH:18]5)[cH:19][cH:20][cH:21][cH:22]4)[cH:23][cH:24]3)[c:4]([CH2:3][CH2:2][CH3:1])[n:39]3[c:35]1[n:36][cH:37][n:38]3)[CH2:34][CH2:33]2>C1CCOC1.CCOC(C)=O.Cl>[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[c:12](-[c:13]4[n:14][o:15][c:16](=[O:17])[nH:18]4)[cH:19][cH:20][cH:21][cH:22]3)[cH:23][cH:24]2)[c:25](=[O:26])[n:27]([CH:28]2[CH2:29][CH2:30][C:31](=[O:32])[CH2:33][CH2:34]2)[c:35]2[n:36][cH:37][n:38][n:39]12\"}",
"molecule": {
"id": "tmks8b34t1lofyce2727iyxl",
"inchikey": "LTAOVRQZAJNXAH-UHFFFAOYSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(C2CCC(=O)CC2)c2ncnn12"
},
"children": [
{
"id": "cmisc0a3o00sl7qddxl5cftgj",
"routeId": "cmisc0a3n00sh7qdd7h2palny",
"moleculeId": "gfs1walbr4eiar3n23mc1qbu",
"parentId": "cmisc0a3o00sk7qdd91k9ip7w",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08283353B2;2558;1237706\",\"rsmi\":\"[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[c:12]([C:13]#[N:18])[cH:19][cH:20][cH:21][cH:22]3)[cH:23][cH:24]2)[c:25](=[O:26])[n:27]([CH:28]2[CH2:29][CH2:30][C:31]3([CH2:32][CH2:33]2)[O:34][CH2:35][CH2:36][O:37]3)[c:38]2[n:39][cH:40][n:41][n:42]12.[NH2:14][OH:15].O[C:16](O)=[O:17]>CCOC(C)=O.CS(C)=O.Cl.[Na+]>[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[c:12](-[c:13]4[n:14][o:15][c:16](=[O:17])[nH:18]4)[cH:19][cH:20][cH:21][cH:22]3)[cH:23][cH:24]2)[c:25](=[O:26])[n:27]([CH:28]2[CH2:29][CH2:30][C:31]3([CH2:32][CH2:33]2)[O:34][CH2:35][CH2:36][O:37]3)[c:38]2[n:39][cH:40][n:41][n:42]12\"}",
"molecule": {
"id": "gfs1walbr4eiar3n23mc1qbu",
"inchikey": "KWRGQJPWVRFVFM-UHFFFAOYSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(C2CCC3(CC2)OCCO3)c2ncnn12"
},
"children": [
{
"id": "cmisc0a3o00sm7qddllf526qa",
"routeId": "cmisc0a3n00sh7qdd7h2palny",
"moleculeId": "m4flw9s4lgii0oj8hhw58tb7",
"parentId": "cmisc0a3o00sl7qddxl5cftgj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m4flw9s4lgii0oj8hhw58tb7",
"inchikey": "LMTIKCOVUWLLDO-UHFFFAOYSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CCC3(CC2)OCCO3)c2ncnn12"
},
"children": []
},
{
"id": "cmisc0a3o00sn7qddcfru345u",
"routeId": "cmisc0a3n00sh7qdd7h2palny",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc0a3o00sl7qddxl5cftgj",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
},
{
"id": "cmisc0a3o00so7qddj0l1u90z",
"routeId": "cmisc0a3n00sh7qdd7h2palny",
"moleculeId": "tzyep6cd0nlfta4u9d847w6s",
"parentId": "cmisc0a3o00sl7qddxl5cftgj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tzyep6cd0nlfta4u9d847w6s",
"inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-N",
"smiles": "O=C(O)O"
},
"children": []
}
]
}
]
}
]
}
}