Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCC(=O)Nc1cc([N+](=O)[O-])ccc1C#Cc1ccccc1
InChiKey
NYOKVUKRQYSTQM-UHFFFAOYSA-N
Route Signature
cead2c1f97d7ce58556ef79391639343dbb9b736633e0773da947b4adcca3229
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzxd010919ddyfcjhrsz",
"signature": "cead2c1f97d7ce58556ef79391639343dbb9b736633e0773da947b4adcca3229",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzxd010819dd2ua12s13",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-07579",
"moleculeId": "ojimw9uqjwybtgo9vhorutdm",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ojimw9uqjwybtgo9vhorutdm",
"inchikey": "NYOKVUKRQYSTQM-UHFFFAOYSA-N",
"smiles": "CCCC(=O)Nc1cc([N+](=O)[O-])ccc1C#Cc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzxe010a19dd0c3s9k4u",
"routeId": "cmisbzzxd010919ddyfcjhrsz",
"moleculeId": "ojimw9uqjwybtgo9vhorutdm",
"parentId": null,
"reactionStepId": "bnbrs8j6pr48hhx7tnepzx7i",
"isLeaf": false,
"molecule": {
"id": "ojimw9uqjwybtgo9vhorutdm",
"inchikey": "NYOKVUKRQYSTQM-UHFFFAOYSA-N",
"smiles": "CCCC(=O)Nc1cc([N+](=O)[O-])ccc1C#Cc1ccccc1"
},
"reactionStep": {
"id": "bnbrs8j6pr48hhx7tnepzx7i",
"reactionHash": "983ae333ad1e9e8992f5fc91095bc920979c6c4a05d28e9a7e6079364f287a7d",
"template": null,
"metadata": "{\"ID\":\"US20090075938A1;0815;680276\",\"rsmi\":\"O=S(=O)(O[c:8]1[c:7]([NH:6][C:4]([CH2:3][CH2:2][CH3:1])=[O:5])[cH:23][c:19]([N+:20](=[O:21])[O-:22])[cH:18][cH:17]1)C(F)(F)F.[CH:9]#[C:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1>CC#N.CCCC[N+](CCCC)(CCCC)CCCC.CCN(CC)CC.I[Cu]I.Cl.I.N.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][CH2:3][C:4](=[O:5])[NH:6][c:7]1[c:8]([C:9]#[C:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18][c:19]([N+:20](=[O:21])[O-:22])[cH:23]1\"}"
},
"children": [
{
"id": "cmisbzzxe010b19ddz0snhu2z",
"routeId": "cmisbzzxd010919ddyfcjhrsz",
"moleculeId": "wcz98lq2yc09vmcmu7c02nvb",
"parentId": "cmisbzzxe010a19dd0c3s9k4u",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wcz98lq2yc09vmcmu7c02nvb",
"inchikey": "UEXCJVNBTNXOEH-UHFFFAOYSA-N",
"smiles": "C#Cc1ccccc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzxe010c19ddwj2v1pl2",
"routeId": "cmisbzzxd010919ddyfcjhrsz",
"moleculeId": "kso2ac9ybn480qef9foi78kj",
"parentId": "cmisbzzxe010a19dd0c3s9k4u",
"reactionStepId": "szijkm0739h6j8ze2hmaxbc3",
"isLeaf": false,
"molecule": {
"id": "kso2ac9ybn480qef9foi78kj",
"inchikey": "DWUOQKOAKGTBIC-UHFFFAOYSA-N",
"smiles": "CCCC(=O)Nc1cc([N+](=O)[O-])ccc1OS(=O)(=O)C(F)(F)F"
},
"reactionStep": {
"id": "szijkm0739h6j8ze2hmaxbc3",
"reactionHash": "a7734cfbd1f5731c03c7ed46c495fb10d21b576b850521339b72718e6b49d883",
"template": null,
"metadata": "{\"ID\":\"US20090075938A1;0813;680275\",\"rsmi\":\"O=S(=O)(O[S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])C(F)(F)F.[CH3:1][CH2:2][CH2:3][C:4](=[O:5])[NH:6][c:7]1[c:8]([OH:9])[cH:17][cH:18][c:19]([N+:20](=[O:21])[O-:22])[cH:23]1>CC#N.O.[HH].[Na+]>[CH3:1][CH2:2][CH2:3][C:4](=[O:5])[NH:6][c:7]1[c:8]([O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[cH:17][cH:18][c:19]([N+:20](=[O:21])[O-:22])[cH:23]1\"}"
},
"children": [
{
"id": "cmisbzzxe010d19dd0v6tzfoq",
"routeId": "cmisbzzxd010919ddyfcjhrsz",
"moleculeId": "aigcxir7hfdlsqq6toe0vkc1",
"parentId": "cmisbzzxe010c19ddwj2v1pl2",
"reactionStepId": "n962izcv5nsv163ydqwtj6kw",
"isLeaf": false,
"molecule": {
"id": "aigcxir7hfdlsqq6toe0vkc1",
"inchikey": "ZENYDWLVVQXHOW-UHFFFAOYSA-N",
"smiles": "CCCC(=O)Nc1cc([N+](=O)[O-])ccc1O"
},
"reactionStep": {
"id": "n962izcv5nsv163ydqwtj6kw",
"reactionHash": "05ca3fc903517f45b00a6f7b9ff7fda2ea5d65135e7e3b2a0693146fe8f79c53",
"template": null,
"metadata": "{\"ID\":\"US20090075938A1;0811;680274\",\"rsmi\":\"Cl[C:4]([CH2:3][CH2:2][CH3:1])=[O:5].[NH2:6][c:7]1[c:8]([OH:9])[cH:10][cH:11][c:12]([N+:13](=[O:14])[O-:15])[cH:16]1>ClCCl.c1ccncc1>[CH3:1][CH2:2][CH2:3][C:4](=[O:5])[NH:6][c:7]1[c:8]([OH:9])[cH:10][cH:11][c:12]([N+:13](=[O:14])[O-:15])[cH:16]1\"}"
},
"children": [
{
"id": "cmisbzzxe010f19ddu6bispg9",
"routeId": "cmisbzzxd010919ddyfcjhrsz",
"moleculeId": "o9s2qi7lp2wjwvv81n2jbvzl",
"parentId": "cmisbzzxe010d19dd0v6tzfoq",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "o9s2qi7lp2wjwvv81n2jbvzl",
"inchikey": "DVECBJCOGJRVPX-UHFFFAOYSA-N",
"smiles": "CCCC(=O)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzxe010g19ddpgcwl86o",
"routeId": "cmisbzzxd010919ddyfcjhrsz",
"moleculeId": "jv7mcvg0u9tfm1csccwsv8v3",
"parentId": "cmisbzzxe010d19dd0v6tzfoq",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jv7mcvg0u9tfm1csccwsv8v3",
"inchikey": "VLZVIIYRNMWPSN-UHFFFAOYSA-N",
"smiles": "Nc1cc([N+](=O)[O-])ccc1O"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzzxe010e19ddyu788hln",
"routeId": "cmisbzzxd010919ddyfcjhrsz",
"moleculeId": "r68q4ypbohmc4t9xoycb0kfq",
"parentId": "cmisbzzxe010c19ddwj2v1pl2",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "r68q4ypbohmc4t9xoycb0kfq",
"inchikey": "WJKHJLXJJJATHN-UHFFFAOYSA-N",
"smiles": "O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}