Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=c1[nH]c2cc(Cl)c(Cl)cc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChiKey
PARKUCOPVUPEMZ-UHFFFAOYSA-N
Route Content Hash
29cf3629498cd572c696ef4a30ec8a8de4f3e8c5fea27fc3383e4ebf64387129
Route Signature
656c2c513fb1751c6ebfed043b677a1c42af8b81b51864f717e94534dbe193cf
Synthesis route with 5 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc00fm02z619ddz5y9yp0a",
"signature": "656c2c513fb1751c6ebfed043b677a1c42af8b81b51864f717e94534dbe193cf",
"contentHash": "29cf3629498cd572c696ef4a30ec8a8de4f3e8c5fea27fc3383e4ebf64387129",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00fm02z519ddfquzhg0y",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01055",
"moleculeId": "os2x1zuqcvlxudtuehf2o8s6",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "os2x1zuqcvlxudtuehf2o8s6",
"inchikey": "PARKUCOPVUPEMZ-UHFFFAOYSA-N",
"smiles": "O=c1[nH]c2cc(Cl)c(Cl)cc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00fn02z719ddy7nzzov2",
"routeId": "cmisc00fm02z619ddz5y9yp0a",
"moleculeId": "os2x1zuqcvlxudtuehf2o8s6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04200641;;66549\",\"rsmi\":\"N[C:2](N)=[O:1].[NH2:3][c:4]1[c:5]([NH:12][CH2:13][CH2:14][CH2:15][N:16]2[CH2:17][CH2:18][N:19]([CH:20]([c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)[c:27]3[cH:28][cH:29][cH:30][cH:31][cH:32]3)[CH2:33][CH2:34]2)[cH:6][c:7]([Cl:8])[c:9]([Cl:10])[cH:11]1>ClC(Cl)Cl.O>[O:1]=[c:2]1[nH:3][c:4]2[c:5]([cH:6][c:7]([Cl:8])[c:9]([Cl:10])[cH:11]2)[n:12]1[CH2:13][CH2:14][CH2:15][N:16]1[CH2:17][CH2:18][N:19]([CH:20]([c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[CH2:33][CH2:34]1\"}",
"molecule": {
"id": "os2x1zuqcvlxudtuehf2o8s6",
"inchikey": "PARKUCOPVUPEMZ-UHFFFAOYSA-N",
"smiles": "O=c1[nH]c2cc(Cl)c(Cl)cc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1"
},
"children": [
{
"id": "cmisc00fn02z819ddqcputu15",
"routeId": "cmisc00fm02z619ddz5y9yp0a",
"moleculeId": "ggoruf12qu4vf8zhy8knsgl7",
"parentId": "cmisc00fn02z719ddy7nzzov2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ggoruf12qu4vf8zhy8knsgl7",
"inchikey": "XSQUKJJJFZCRTK-UHFFFAOYSA-N",
"smiles": "NC(N)=O"
},
"children": []
},
{
"id": "cmisc00fn02z919ddiyrbqfdt",
"routeId": "cmisc00fm02z619ddz5y9yp0a",
"moleculeId": "yolxlsa15sl03byng32aiq79",
"parentId": "cmisc00fn02z719ddy7nzzov2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04200641;;66505\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4]([Cl:5])[c:6]([Cl:7])[cH:8][c:9]1[NH:10][CH2:11][CH2:12][CH2:13][N:14]1[CH2:15][CH2:16][N:17]([CH:18]([c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[c:25]2[cH:26][cH:27][cH:28][cH:29][cH:30]2)[CH2:31][CH2:32]1>CO.[H][H].[Ni]>[NH2:1][c:2]1[cH:3][c:4]([Cl:5])[c:6]([Cl:7])[cH:8][c:9]1[NH:10][CH2:11][CH2:12][CH2:13][N:14]1[CH2:15][CH2:16][N:17]([CH:18]([c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[c:25]2[cH:26][cH:27][cH:28][cH:29][cH:30]2)[CH2:31][CH2:32]1\"}",
"molecule": {
"id": "yolxlsa15sl03byng32aiq79",
"inchikey": "DCWINZULDVVUSH-UHFFFAOYSA-N",
"smiles": "Nc1cc(Cl)c(Cl)cc1NCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1"
},
"children": [
{
"id": "cmisc00fo02za19ddg71zivt6",
"routeId": "cmisc00fm02z619ddz5y9yp0a",
"moleculeId": "pu6yzwz3gs11e7ocrg7tjyvi",
"parentId": "cmisc00fn02z919ddiyrbqfdt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04200641;;66504\",\"rsmi\":\"Cl[CH2:9][CH2:8][CH2:7][NH:6][c:5]1[c:4]([N+:2](=[O:1])[O-:3])[cH:34][c:32]([Cl:33])[c:30]([Cl:31])[cH:29]1.[NH:10]1[CH2:11][CH2:12][N:13]([CH:14]([c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[CH2:27][CH2:28]1>CC(=O)CC(C)C.O.O=C(O)O.I.[K+].[Na+].[Na+]>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([NH:6][CH2:7][CH2:8][CH2:9][N:10]2[CH2:11][CH2:12][N:13]([CH:14]([c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)[CH2:27][CH2:28]2)[cH:29][c:30]([Cl:31])[c:32]([Cl:33])[cH:34]1\"}",
"molecule": {
"id": "pu6yzwz3gs11e7ocrg7tjyvi",
"inchikey": "VZVZOOZEOZJTTE-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(Cl)c(Cl)cc1NCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1"
},
"children": [
{
"id": "cmisc00fo02zb19dd79tgz8ij",
"routeId": "cmisc00fm02z619ddz5y9yp0a",
"moleculeId": "ffl7aa2ryx8ya9hkz1l06hvb",
"parentId": "cmisc00fo02za19ddg71zivt6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04200641;;66503\",\"rsmi\":\"ClC(Cl)[Cl:10].O[CH2:9][CH2:8][CH2:7][NH:6][c:5]1[c:4]([N+:2](=[O:1])[O-:3])[cH:16][c:14]([Cl:15])[c:12]([Cl:13])[cH:11]1>O=S(Cl)Cl>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([NH:6][CH2:7][CH2:8][CH2:9][Cl:10])[cH:11][c:12]([Cl:13])[c:14]([Cl:15])[cH:16]1\"}",
"molecule": {
"id": "ffl7aa2ryx8ya9hkz1l06hvb",
"inchikey": "OEIUPGGSXIKZBB-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(Cl)c(Cl)cc1NCCCCl"
},
"children": [
{
"id": "cmisc00fo02zd19ddc73abom6",
"routeId": "cmisc00fm02z619ddz5y9yp0a",
"moleculeId": "b8rqqw7bue6nnhx5lmzs968w",
"parentId": "cmisc00fo02zb19dd79tgz8ij",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b8rqqw7bue6nnhx5lmzs968w",
"inchikey": "HEDRZPFGACZZDS-UHFFFAOYSA-N",
"smiles": "ClC(Cl)Cl"
},
"children": []
},
{
"id": "cmisc00fo02ze19dd5wc7e21p",
"routeId": "cmisc00fm02z619ddz5y9yp0a",
"moleculeId": "qa1lcfzdx9uf0deyjj8byp5k",
"parentId": "cmisc00fo02zb19dd79tgz8ij",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04200641;;66502\",\"rsmi\":\"Cl[c:5]1[c:4]([N+:2](=[O:1])[O-:3])[cH:16][c:14]([Cl:15])[c:12]([Cl:13])[cH:11]1.[NH2:6][CH2:7][CH2:8][CH2:9][OH:10]>CCCCO.I.[K+]>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([NH:6][CH2:7][CH2:8][CH2:9][OH:10])[cH:11][c:12]([Cl:13])[c:14]([Cl:15])[cH:16]1\"}",
"molecule": {
"id": "qa1lcfzdx9uf0deyjj8byp5k",
"inchikey": "UDXBXNMUCAZWPI-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(Cl)c(Cl)cc1NCCCO"
},
"children": [
{
"id": "cmisc00fo02zf19ddxjs0qw4c",
"routeId": "cmisc00fm02z619ddz5y9yp0a",
"moleculeId": "tdz5zl83msrv7jff6rddbeta",
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "tdz5zl83msrv7jff6rddbeta",
"inchikey": "WUGQZFFCHPXWKQ-UHFFFAOYSA-N",
"smiles": "NCCCO"
},
"children": []
},
{
"id": "cmisc00fo02zg19ddy37ny7h7",
"routeId": "cmisc00fm02z619ddz5y9yp0a",
"moleculeId": "dio06vejeu5vujxh2oef9arc",
"parentId": "cmisc00fo02ze19dd5wc7e21p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dio06vejeu5vujxh2oef9arc",
"inchikey": "IBRBMZRLVYKVRF-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00fo02zc19ddj9fq6n3r",
"routeId": "cmisc00fm02z619ddz5y9yp0a",
"moleculeId": "j7xf9tiawpw4nncc0tpa8slu",
"parentId": "cmisc00fo02za19ddg71zivt6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j7xf9tiawpw4nncc0tpa8slu",
"inchikey": "NWVNXDKZIQLBNM-UHFFFAOYSA-N",
"smiles": "c1ccc(C(c2ccccc2)N2CCNCC2)cc1"
},
"children": []
}
]
}
]
}
]
}
}