Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC[C@H](c1ccccc1)N(C)C(=O)c1csc(C2CCN(C(=O)Cc3cc(Cl)ccc3Cl)CC2)n1
InChiKey
HTDKYLXVADYGKZ-XMMPIXPASA-N
Route Signature
6a9eb07c17f44307dead3ec5bc1d53005e9081f88ab0cb98cce437bf0eee6bbc
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07s200wi5iddrxe63vb3",
"signature": "6a9eb07c17f44307dead3ec5bc1d53005e9081f88ab0cb98cce437bf0eee6bbc",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07s200wh5iddwsxtkea6",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-03246",
"moleculeId": "blu04lbmd7dqiq6p4v9sthtw",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "blu04lbmd7dqiq6p4v9sthtw",
"inchikey": "HTDKYLXVADYGKZ-XMMPIXPASA-N",
"smiles": "CC[C@H](c1ccccc1)N(C)C(=O)c1csc(C2CCN(C(=O)Cc3cc(Cl)ccc3Cl)CC2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07s300wj5iddpvn675gs",
"routeId": "cmisc07s200wi5iddrxe63vb3",
"moleculeId": "blu04lbmd7dqiq6p4v9sthtw",
"parentId": null,
"reactionStepId": "ssgufle9xjyv8drcxe1lvnz9",
"isLeaf": false,
"molecule": {
"id": "blu04lbmd7dqiq6p4v9sthtw",
"inchikey": "HTDKYLXVADYGKZ-XMMPIXPASA-N",
"smiles": "CC[C@H](c1ccccc1)N(C)C(=O)c1csc(C2CCN(C(=O)Cc3cc(Cl)ccc3Cl)CC2)n1"
},
"reactionStep": {
"id": "ssgufle9xjyv8drcxe1lvnz9",
"reactionHash": "524b718e082d7fdf4506eb420c643b7769e9cee18f958ed3f35906fa66c1de59",
"template": null,
"metadata": "{\"ID\":\"US08586611B2;0328;1393000\",\"rsmi\":\"O[C:22](=[O:23])[CH2:24][c:25]1[c:26]([Cl:27])[cH:28][cH:29][c:30]([Cl:31])[cH:32]1.[CH3:1][CH2:2][C@H:3]([c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[N:10]([CH3:11])[C:12](=[O:13])[c:14]1[cH:15][s:16][c:17]([CH:18]2[CH2:19][CH2:20][NH:21][CH2:33][CH2:34]2)[n:35]1>CCN(CC)CC.CCN=C=NCCCN(C)C.CN(C)c1ccncc1.Cl.ClCCl>[CH3:1][CH2:2][C@H:3]([c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[N:10]([CH3:11])[C:12](=[O:13])[c:14]1[cH:15][s:16][c:17]([CH:18]2[CH2:19][CH2:20][N:21]([C:22](=[O:23])[CH2:24][c:25]3[c:26]([Cl:27])[cH:28][cH:29][c:30]([Cl:31])[cH:32]3)[CH2:33][CH2:34]2)[n:35]1\"}"
},
"children": [
{
"id": "cmisc07s300wk5idd4y2yemvq",
"routeId": "cmisc07s200wi5iddrxe63vb3",
"moleculeId": "z6g6e9cgpie104vltw0aiplw",
"parentId": "cmisc07s300wj5iddpvn675gs",
"reactionStepId": "pkpqcnd67xbv28jwryo0cxqh",
"isLeaf": false,
"molecule": {
"id": "z6g6e9cgpie104vltw0aiplw",
"inchikey": "GVJNYQCKURCIJI-QGZVFWFLSA-N",
"smiles": "CC[C@H](c1ccccc1)N(C)C(=O)c1csc(C2CCNCC2)n1"
},
"reactionStep": {
"id": "pkpqcnd67xbv28jwryo0cxqh",
"reactionHash": "a22b378b4445ec7254e1ae5f2ca9fee6ea80efd128f52ecc1f91c252f1fb8a9b",
"template": null,
"metadata": "{\"ID\":\"US08586611B2;0319;1392995\",\"rsmi\":\"CC(C)(C)OC(=O)[N:21]1[CH2:20][CH2:19][CH:18]([c:17]2[s:16][cH:15][c:14]([C:12]([N:10]([C@H:3]([CH2:2][CH3:1])[c:4]3[cH:5][cH:6][cH:7][cH:8][cH:9]3)[CH3:11])=[O:13])[n:24]2)[CH2:23][CH2:22]1>C1COCCO1.CCOCC.Cl>[CH3:1][CH2:2][C@H:3]([c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[N:10]([CH3:11])[C:12](=[O:13])[c:14]1[cH:15][s:16][c:17]([CH:18]2[CH2:19][CH2:20][NH:21][CH2:22][CH2:23]2)[n:24]1\"}"
},
"children": [
{
"id": "cmisc07s300wm5iddo01ucyhh",
"routeId": "cmisc07s200wi5iddrxe63vb3",
"moleculeId": "xcf3e48ozi7cw06tjm4npvcj",
"parentId": "cmisc07s300wk5idd4y2yemvq",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "xcf3e48ozi7cw06tjm4npvcj",
"inchikey": "NOJBNRHTWBMOEU-HXUWFJFHSA-N",
"smiles": "CC[C@H](c1ccccc1)N(C)C(=O)c1csc(C2CCN(C(=O)OC(C)(C)C)CC2)n1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc07s300wl5idd1i190lx8",
"routeId": "cmisc07s200wi5iddrxe63vb3",
"moleculeId": "ec0v1r6zrw46270c70rqxbsw",
"parentId": "cmisc07s300wj5iddpvn675gs",
"reactionStepId": "buurs91t6p4qqsbouox16b0k",
"isLeaf": false,
"molecule": {
"id": "ec0v1r6zrw46270c70rqxbsw",
"inchikey": "GWTUGCOXTFFBMM-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1cc(Cl)ccc1Cl"
},
"reactionStep": {
"id": "buurs91t6p4qqsbouox16b0k",
"reactionHash": "ff9d5e8edbc5ee63f886af32803668c2521a5430bb9a10c2dcad334a7ad03ff0",
"template": null,
"metadata": "{\"ID\":\"US08586611B2;0326;1392999\",\"rsmi\":\"CC[OH:3].N#[C:2][CH2:4][c:5]1[c:6]([Cl:7])[cH:8][cH:9][c:10]([Cl:11])[cH:12]1.[OH2:1]>Cl.[Na+]>[O:1]=[C:2]([OH:3])[CH2:4][c:5]1[c:6]([Cl:7])[cH:8][cH:9][c:10]([Cl:11])[cH:12]1\"}"
},
"children": [
{
"id": "cmisc07s300wn5iddkoc9smrq",
"routeId": "cmisc07s200wi5iddrxe63vb3",
"moleculeId": "i509yw5f6p415a6f7h630qex",
"parentId": "cmisc07s300wl5idd1i190lx8",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "i509yw5f6p415a6f7h630qex",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc07s300wo5idd9qgabeax",
"routeId": "cmisc07s200wi5iddrxe63vb3",
"moleculeId": "w4choufy6ichcsxsggtmyjln",
"parentId": "cmisc07s300wl5idd1i190lx8",
"reactionStepId": "z4d5clrkpdxy3cyztezugtj9",
"isLeaf": false,
"molecule": {
"id": "w4choufy6ichcsxsggtmyjln",
"inchikey": "RLUBZPCKOYSHNQ-UHFFFAOYSA-N",
"smiles": "N#CCc1cc(Cl)ccc1Cl"
},
"reactionStep": {
"id": "z4d5clrkpdxy3cyztezugtj9",
"reactionHash": "5493ec42b49d91a3b7bf93bd0ebf1954a1aee90a643e1e6344e56a8cee0baa9f",
"template": null,
"metadata": "{\"ID\":\"US08586611B2;0326;1392998\",\"rsmi\":\"Br[CH2:3][c:4]1[c:5]([Cl:6])[cH:7][cH:8][c:9]([Cl:10])[cH:11]1.[N:1]#[CH:2]>CCO.O.[K+]>[N:1]#[C:2][CH2:3][c:4]1[c:5]([Cl:6])[cH:7][cH:8][c:9]([Cl:10])[cH:11]1\"}"
},
"children": [
{
"id": "cmisc07s300wq5iddrmugfd29",
"routeId": "cmisc07s200wi5iddrxe63vb3",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc07s300wo5idd9qgabeax",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc07s400wr5iddjrj6hsy5",
"routeId": "cmisc07s200wi5iddrxe63vb3",
"moleculeId": "uc41b3zgyt7stt2asvbclgr7",
"parentId": "cmisc07s300wo5idd9qgabeax",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "uc41b3zgyt7stt2asvbclgr7",
"inchikey": "UUVDOPTUDWJHFK-UHFFFAOYSA-N",
"smiles": "Clc1ccc(Cl)c(CBr)c1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc07s300wp5iddcxubvbop",
"routeId": "cmisc07s200wi5iddrxe63vb3",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisc07s300wl5idd1i190lx8",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}