Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CONC(=O)c1cc(F)ccc1Nc1cc(Nc2cc(C)nn2C(C)C)ncc1Cl
InChiKey
YTZKERJOZUXUBP-UHFFFAOYSA-N
Route Content Hash
2f9d7177323860dc4426fa0e4598fa9b5353dcc9f13267246d379dc7fae18e67
Route Signature
57e2b1e9cdbc67886feeb9b623f5dd343bba0132e2040b972d62936e8b2eb2a9
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc002r01kj19dd0ubuql28",
"signature": "57e2b1e9cdbc67886feeb9b623f5dd343bba0132e2040b972d62936e8b2eb2a9",
"contentHash": "2f9d7177323860dc4426fa0e4598fa9b5353dcc9f13267246d379dc7fae18e67",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc002r01ki19ddch4qjrpb",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00837",
"moleculeId": "h6p42dvm774jgv3rg4v32cc6",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "h6p42dvm774jgv3rg4v32cc6",
"inchikey": "YTZKERJOZUXUBP-UHFFFAOYSA-N",
"smiles": "CONC(=O)c1cc(F)ccc1Nc1cc(Nc2cc(C)nn2C(C)C)ncc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc002s01kk19ddyiia62ad",
"routeId": "cmisc002r01kj19dd0ubuql28",
"moleculeId": "h6p42dvm774jgv3rg4v32cc6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110207743A1;0294;1097164\",\"rsmi\":\"ClC[CH2:1]Cl.O[C:4](=[O:5])[c:6]1[c:7]([NH:8][c:9]2[cH:10][c:11]([NH:12][c:13]3[cH:14][c:15]([CH3:16])[n:17][n:18]3[CH:19]([CH3:20])[CH3:21])[n:22][cH:23][c:24]2[Cl:25])[cH:26][cH:27][c:28]([F:29])[cH:30]1.c1ccc2c(c1)nn[n:3]2[OH:2]>CC(=O)O.CCN(C(C)C)C(C)C.CN(C)C=O.O>[CH3:1][O:2][NH:3][C:4](=[O:5])[c:6]1[c:7]([NH:8][c:9]2[cH:10][c:11]([NH:12][c:13]3[cH:14][c:15]([CH3:16])[n:17][n:18]3[CH:19]([CH3:20])[CH3:21])[n:22][cH:23][c:24]2[Cl:25])[cH:26][cH:27][c:28]([F:29])[cH:30]1\"}",
"molecule": {
"id": "h6p42dvm774jgv3rg4v32cc6",
"inchikey": "YTZKERJOZUXUBP-UHFFFAOYSA-N",
"smiles": "CONC(=O)c1cc(F)ccc1Nc1cc(Nc2cc(C)nn2C(C)C)ncc1Cl"
},
"children": [
{
"id": "cmisc002t01kl19dddex9ouu3",
"routeId": "cmisc002r01kj19dd0ubuql28",
"moleculeId": "s1qmqxuwlmozfe723a0qynbk",
"parentId": "cmisc002s01kk19ddyiia62ad",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110207743A1;0293;1097163\",\"rsmi\":\"CCOC(C)=[O:20].N#[C:19][c:18]1[c:17]([NH:16][c:15]2[c:13]([Cl:14])[cH:12][n:11][c:10]([NH:9][c:8]3[n:4]([CH:5]([CH3:6])[CH3:7])[n:3][c:2]([CH3:1])[cH:28]3)[cH:27]2)[cH:26][cH:25][c:23]([F:24])[cH:22]1.[OH2:21]>C1COCCO1.[Na+]>[CH3:1][c:2]1[n:3][n:4]([CH:5]([CH3:6])[CH3:7])[c:8]([NH:9][c:10]2[n:11][cH:12][c:13]([Cl:14])[c:15]([NH:16][c:17]3[c:18]([C:19](=[O:20])[OH:21])[cH:22][c:23]([F:24])[cH:25][cH:26]3)[cH:27]2)[cH:28]1\"}",
"molecule": {
"id": "s1qmqxuwlmozfe723a0qynbk",
"inchikey": "OSDFAKMQNDYZLE-UHFFFAOYSA-N",
"smiles": "Cc1cc(Nc2cc(Nc3ccc(F)cc3C(=O)O)c(Cl)cn2)n(C(C)C)n1"
},
"children": [
{
"id": "cmisc002t01ko19ddbxd30l8a",
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"moleculeId": "x7oql1e1yu7emj8wavga59ni",
"parentId": "cmisc002t01kl19dddex9ouu3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "x7oql1e1yu7emj8wavga59ni",
"inchikey": "XEKOWRVHYACXOJ-UHFFFAOYSA-N",
"smiles": "CCOC(C)=O"
},
"children": []
},
{
"id": "cmisc002t01kp19ddryimuq4l",
"routeId": "cmisc002r01kj19dd0ubuql28",
"moleculeId": "jh1vqrpl3gg64tpmvirhddvv",
"parentId": "cmisc002t01kl19dddex9ouu3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110207743A1;0292;1097162\",\"rsmi\":\"Cl[c:10]1[n:11][cH:12][c:13]([Cl:14])[c:15]([NH:16][c:17]2[c:18]([C:19]#[N:20])[cH:21][c:22]([F:23])[cH:24][cH:25]2)[cH:26]1.[CH3:1][c:2]1[n:3][n:4]([CH:5]([CH3:6])[CH3:7])[c:8]([NH2:9])[cH:27]1>C1COCCO1.CC(=O)O.CC(=O)O.O=C(O)O.[Cs+].[Cs+].[Pd+2].c1ccc(P(c2ccccc2)c2ccccc2Oc2ccccc2P(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[n:3][n:4]([CH:5]([CH3:6])[CH3:7])[c:8]([NH:9][c:10]2[n:11][cH:12][c:13]([Cl:14])[c:15]([NH:16][c:17]3[c:18]([C:19]#[N:20])[cH:21][c:22]([F:23])[cH:24][cH:25]3)[cH:26]2)[cH:27]1\"}",
"molecule": {
"id": "jh1vqrpl3gg64tpmvirhddvv",
"inchikey": "DYZQEGSNTSGKTI-UHFFFAOYSA-N",
"smiles": "Cc1cc(Nc2cc(Nc3ccc(F)cc3C#N)c(Cl)cn2)n(C(C)C)n1"
},
"children": [
{
"id": "cmisc002t01kr19dd406awmho",
"routeId": "cmisc002r01kj19dd0ubuql28",
"moleculeId": "lnfjvjca94nfll0v24nqd385",
"parentId": "cmisc002t01kp19ddryimuq4l",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lnfjvjca94nfll0v24nqd385",
"inchikey": "OCSWHADWFJTNAZ-UHFFFAOYSA-N",
"smiles": "Cc1cc(N)n(C(C)C)n1"
},
"children": []
},
{
"id": "cmisc002u01ks19ddbie3zr4q",
"routeId": "cmisc002r01kj19dd0ubuql28",
"moleculeId": "kfa1bwcmoxbifs82q4l4eguu",
"parentId": "cmisc002t01kp19ddryimuq4l",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110207743A1;0291;1097161\",\"rsmi\":\"I[c:6]1[cH:7][c:8]([Cl:9])[n:10][cH:11][c:12]1[Cl:13].[N:1]#[C:2][c:3]1[c:4]([NH2:5])[cH:14][cH:15][c:16]([F:17])[cH:18]1>C1COCCO1.CC(=O)O.CC(=O)O.O=P(O)(O)OP(=O)(O)OP(=O)(O)O.[K+].[K+].[K+].[K+].[K+].[Pd+2].c1ccc(P(c2ccccc2)c2ccccc2Oc2ccccc2P(c2ccccc2)c2ccccc2)cc1>[N:1]#[C:2][c:3]1[c:4]([NH:5][c:6]2[cH:7][c:8]([Cl:9])[n:10][cH:11][c:12]2[Cl:13])[cH:14][cH:15][c:16]([F:17])[cH:18]1\"}",
"molecule": {
"id": "kfa1bwcmoxbifs82q4l4eguu",
"inchikey": "NEHKFNXYKWUKLM-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(F)ccc1Nc1cc(Cl)ncc1Cl"
},
"children": [
{
"id": "cmisc002u01kt19dd2005iept",
"routeId": "cmisc002r01kj19dd0ubuql28",
"moleculeId": "n71t823ue3x1t087q3smact8",
"parentId": "cmisc002u01ks19ddbie3zr4q",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "n71t823ue3x1t087q3smact8",
"inchikey": "IWCZLVRNVBSAPH-UHFFFAOYSA-N",
"smiles": "Clc1cc(I)c(Cl)cn1"
},
"children": []
},
{
"id": "cmisc002u01ku19dd6cdyr9o9",
"routeId": "cmisc002r01kj19dd0ubuql28",
"moleculeId": "jdamrjlwg7h48rbucydzqato",
"parentId": "cmisc002u01ks19ddbie3zr4q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jdamrjlwg7h48rbucydzqato",
"inchikey": "VFQDFQDXMNVDPW-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(F)ccc1N"
},
"children": []
}
]
}
]
},
{
"id": "cmisc002t01kq19ddxu7hrcfb",
"routeId": "cmisc002r01kj19dd0ubuql28",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisc002t01kl19dddex9ouu3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
}
]
},
{
"id": "cmisc002t01km19dd1vbulsv4",
"routeId": "cmisc002r01kj19dd0ubuql28",
"moleculeId": "bshjo0e0l118gp1zuvvc45e2",
"parentId": "cmisc002s01kk19ddyiia62ad",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bshjo0e0l118gp1zuvvc45e2",
"inchikey": "WSLDOOZREJYCGB-UHFFFAOYSA-N",
"smiles": "ClCCCl"
},
"children": []
},
{
"id": "cmisc002t01kn19ddfdtlfh1j",
"routeId": "cmisc002r01kj19dd0ubuql28",
"moleculeId": "eicq76l524ihu5ktdh06bpja",
"parentId": "cmisc002s01kk19ddyiia62ad",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eicq76l524ihu5ktdh06bpja",
"inchikey": "ASOKPJOREAFHNY-UHFFFAOYSA-N",
"smiles": "On1nnc2ccccc21"
},
"children": []
}
]
}
}