Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4C)c4cc(F)ccc43)cn12
InChiKey
XFNMNLDXIQSHBL-FCHUYYIVSA-N
Route Signature
7d52bec7253fd09a7840cfbff180740251dbe6f5f0d702af460ae3dd6805f986
Synthesis route with 4 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc081701un5iddg61l4uh0",
"signature": "7d52bec7253fd09a7840cfbff180740251dbe6f5f0d702af460ae3dd6805f986",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc081701um5iddc2tfuhga",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01430",
"moleculeId": "cr3fcjekh1vda1urcqobie8m",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "cr3fcjekh1vda1urcqobie8m",
"inchikey": "XFNMNLDXIQSHBL-FCHUYYIVSA-N",
"smiles": "CC(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4C)c4cc(F)ccc43)cn12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc081801uo5iddye852vj1",
"routeId": "cmisc081701un5iddg61l4uh0",
"moleculeId": "cr3fcjekh1vda1urcqobie8m",
"parentId": null,
"reactionStepId": "kuz7o4uqsj58vbawh0hetszn",
"isLeaf": false,
"molecule": {
"id": "cr3fcjekh1vda1urcqobie8m",
"inchikey": "XFNMNLDXIQSHBL-FCHUYYIVSA-N",
"smiles": "CC(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4C)c4cc(F)ccc43)cn12"
},
"reactionStep": {
"id": "kuz7o4uqsj58vbawh0hetszn",
"reactionHash": "3f234b990c6724495edda6f3f3e63bbb20833f4d2bbf14b320264efcc6b65522",
"template": null,
"metadata": "{\"ID\":\"US20140343055A1;0506;1614182\",\"rsmi\":\"ClC(Cl)(Cl)CO[C:17](=[O:18])[NH:19][c:20]1[cH:21][c:22]([C:23]([CH3:24])([CH3:25])[CH3:26])[n:27][n:28]1[CH3:29].[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][n:6][c:7]2[cH:8][cH:9][c:10]([O:11][C@@H:12]3[CH2:13][CH2:14][C@H:15]([NH2:16])[c:30]4[cH:31][c:32]([F:33])[cH:34][cH:35][c:36]43)[cH:37][n:38]12>C1COCCO1.CCN(C(C)C)C(C)C.CCN(C(C)C)C(C)C>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][n:6][c:7]2[cH:8][cH:9][c:10]([O:11][C@@H:12]3[CH2:13][CH2:14][C@H:15]([NH:16][C:17](=[O:18])[NH:19][c:20]4[cH:21][c:22]([C:23]([CH3:24])([CH3:25])[CH3:26])[n:27][n:28]4[CH3:29])[c:30]4[cH:31][c:32]([F:33])[cH:34][cH:35][c:36]43)[cH:37][n:38]12\"}"
},
"children": [
{
"id": "cmisc081801up5idd13l0ho0i",
"routeId": "cmisc081701un5iddg61l4uh0",
"moleculeId": "p5fu2shn396vvx1xxnlzdky6",
"parentId": "cmisc081801uo5iddye852vj1",
"reactionStepId": "ov3ggbnjxn5ie54hp0tzibs2",
"isLeaf": false,
"molecule": {
"id": "p5fu2shn396vvx1xxnlzdky6",
"inchikey": "QARUGXGAJOKFDK-DLBZAZTESA-N",
"smiles": "CC(C)c1nnc2ccc(O[C@@H]3CC[C@H](N)c4cc(F)ccc43)cn12"
},
"reactionStep": {
"id": "ov3ggbnjxn5ie54hp0tzibs2",
"reactionHash": "d76d0aafcbac0854c1c445cb40f7af3f568f67992c2fe789d7564a849d4bdbe6",
"template": null,
"metadata": "{\"ID\":\"US20140343055A1;0505;1614181\",\"rsmi\":\"F[c:10]1[cH:9][cH:8][c:7]2[n:6][n:5][c:4]([CH:2]([CH3:1])[CH3:3])[n:25]2[cH:24]1.[OH:11][C@@H:12]1[CH2:13][CH2:14][C@H:15]([NH2:16])[c:17]2[cH:18][c:19]([F:20])[cH:21][cH:22][c:23]21>CN(C)C=O.[HH].[Na+]>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][n:6][c:7]2[cH:8][cH:9][c:10]([O:11][C@@H:12]3[CH2:13][CH2:14][C@H:15]([NH2:16])[c:17]4[cH:18][c:19]([F:20])[cH:21][cH:22][c:23]43)[cH:24][n:25]12\"}"
},
"children": [
{
"id": "cmisc081801ur5iddyd60vuow",
"routeId": "cmisc081701un5iddg61l4uh0",
"moleculeId": "xb59vamd293mm0gxdk8yiv0x",
"parentId": "cmisc081801up5idd13l0ho0i",
"reactionStepId": "amxyaamnh7y4n26pni2fojf1",
"isLeaf": false,
"molecule": {
"id": "xb59vamd293mm0gxdk8yiv0x",
"inchikey": "BRUIUUVNLUYGSY-UHFFFAOYSA-N",
"smiles": "CC(C)c1nnc2ccc(F)cn12"
},
"reactionStep": {
"id": "amxyaamnh7y4n26pni2fojf1",
"reactionHash": "9cd020fc63a1b167c64df8b2e63610d32e7bb26d8446fcf9fc7909bfa7e54aff",
"template": null,
"metadata": "{\"ID\":\"US20140343055A1;0401;1614148\",\"rsmi\":\"O=[C:4]([CH:2]([CH3:1])[CH3:3])[NH:5][NH:6][c:7]1[cH:8][cH:9][c:10]([F:11])[cH:12][n:13]1>C1CCOC1.CCN(CC)CC.ClC(Cl)(Cl)C(Cl)(Cl)Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][n:6][c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][n:13]12\"}"
},
"children": [
{
"id": "cmisc081801ut5iddfstx2tis",
"routeId": "cmisc081701un5iddg61l4uh0",
"moleculeId": "ayflz7f1bdvdcacupo16i3en",
"parentId": "cmisc081801ur5iddyd60vuow",
"reactionStepId": "fcbrv5777ol8qnv4zvoc0686",
"isLeaf": false,
"molecule": {
"id": "ayflz7f1bdvdcacupo16i3en",
"inchikey": "XMCKSPOUUZAXSZ-UHFFFAOYSA-N",
"smiles": "CC(C)C(=O)NNc1ccc(F)cn1"
},
"reactionStep": {
"id": "fcbrv5777ol8qnv4zvoc0686",
"reactionHash": "9f8c6d6bfeaa0147228a638d65372233966ec11eae86f45bca074fc0cc1658b1",
"template": null,
"metadata": "{\"ID\":\"US20140343055A1;0399;1614147\",\"rsmi\":\"O[C:4]([CH:2]([CH3:1])[CH3:3])=[O:5].[NH2:6][NH:7][c:8]1[n:9][cH:10][c:11]([F:12])[cH:13][cH:14]1>CCOCC.ClCCCl.ClCCl.O.O=C(O)O.On1nnc2ccccc21.[Na+]>[CH3:1][CH:2]([CH3:3])[C:4](=[O:5])[NH:6][NH:7][c:8]1[n:9][cH:10][c:11]([F:12])[cH:13][cH:14]1\"}"
},
"children": [
{
"id": "cmisc081901uv5iddp8whcli8",
"routeId": "cmisc081701un5iddg61l4uh0",
"moleculeId": "lhvwgwzx9tkmltaceisrrkdf",
"parentId": "cmisc081801ut5iddfstx2tis",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lhvwgwzx9tkmltaceisrrkdf",
"inchikey": "KQNPFQTWMSNSAP-UHFFFAOYSA-N",
"smiles": "CC(C)C(=O)O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc081901uw5iddf8mf6iaz",
"routeId": "cmisc081701un5iddg61l4uh0",
"moleculeId": "f2nuhq3gqafi3qwsng095fm9",
"parentId": "cmisc081801ut5iddfstx2tis",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f2nuhq3gqafi3qwsng095fm9",
"inchikey": "XGEZFYOWXLYYNM-UHFFFAOYSA-N",
"smiles": "NNc1ccc(F)cn1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc081801us5iddqfgogfbv",
"routeId": "cmisc081701un5iddg61l4uh0",
"moleculeId": "h5cvzu3ul3fjp1bwc1bz2y6v",
"parentId": "cmisc081801up5idd13l0ho0i",
"reactionStepId": "z9gc2jawqyku3ux7dqtdk34v",
"isLeaf": false,
"molecule": {
"id": "h5cvzu3ul3fjp1bwc1bz2y6v",
"inchikey": "RUKJQRYDQWRZMS-VHSXEESVSA-N",
"smiles": "N[C@H]1CC[C@@H](O)c2ccc(F)cc21"
},
"reactionStep": {
"id": "z9gc2jawqyku3ux7dqtdk34v",
"reactionHash": "762b89251945ea96ee48aabb8ceb63a09e35b2028f5ea05bf737ed00efb980b7",
"template": null,
"metadata": "{\"ID\":\"US20140343055A1;0503;1614180\",\"rsmi\":\"O=C(C(F)(F)F)[NH:1][C@H:2]1[CH2:3][CH2:4][C@@H:5]([OH:6])[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][c:13]21>CO.O.[Na+].O>[NH2:1][C@H:2]1[CH2:3][CH2:4][C@@H:5]([OH:6])[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][c:13]21\"}"
},
"children": [
{
"id": "cmisc081801uu5iddi2zsmynp",
"routeId": "cmisc081701un5iddg61l4uh0",
"moleculeId": "le47zvqty4730a2jeu8cx2yk",
"parentId": "cmisc081801us5iddqfgogfbv",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "le47zvqty4730a2jeu8cx2yk",
"inchikey": "IAVJGJFUPVFGMZ-VHSXEESVSA-N",
"smiles": "O=C(N[C@H]1CC[C@@H](O)c2ccc(F)cc21)C(F)(F)F"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc081801uq5iddqsh05a7y",
"routeId": "cmisc081701un5iddg61l4uh0",
"moleculeId": "jiz10hubkw4gsjcy8p1xkn0b",
"parentId": "cmisc081801uo5iddye852vj1",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jiz10hubkw4gsjcy8p1xkn0b",
"inchikey": "XNZFWEHRBNJAGI-UHFFFAOYSA-N",
"smiles": "Cn1nc(C(C)(C)C)cc1NC(=O)OCC(Cl)(Cl)Cl"
},
"reactionStep": null,
"children": []
}
]
}
}