Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(-c2noc(C3CN(C(N)=NO)C3)n2)cc1NC(=O)c1cnc2ccccn12
InChiKey
KVFBVNOPQVOXBW-UHFFFAOYSA-N
Route Content Hash
6f622e5e8837529bf49a32677820d64a4c18149fddc795a9fac46ff351bb995b
Route Signature
94f13d918f207adb53065244268256d4331d78a33723e44873a89b9910f439cb
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00ni03vr19ddjjm8huve",
"signature": "94f13d918f207adb53065244268256d4331d78a33723e44873a89b9910f439cb",
"contentHash": "6f622e5e8837529bf49a32677820d64a4c18149fddc795a9fac46ff351bb995b",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00ni03vq19ddwab5sbtx",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01503",
"moleculeId": "u0b1fseuooex1vaw28ib1pbk",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "u0b1fseuooex1vaw28ib1pbk",
"inchikey": "KVFBVNOPQVOXBW-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2noc(C3CN(C(N)=NO)C3)n2)cc1NC(=O)c1cnc2ccccn12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00nj03vs19ddxlenz9f4",
"routeId": "cmisc00ni03vr19ddjjm8huve",
"moleculeId": "u0b1fseuooex1vaw28ib1pbk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140228347A1;0511;1563600\",\"rsmi\":\"[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[c:7]2[cH:8][n:9][c:10]3[cH:11][cH:12][cH:13][cH:14][n:15]23)[cH:16][c:17](-[c:18]2[n:19][o:20][c:21]([CH:22]3[CH2:23][N:24]([C:25]#[N:26])[CH2:29]3)[n:30]2)[cH:31][cH:32]1.[NH2:27][OH:28]>CCN(C(C)C)C(C)C.CCO.Cl>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[c:7]2[cH:8][n:9][c:10]3[cH:11][cH:12][cH:13][cH:14][n:15]23)[cH:16][c:17](-[c:18]2[n:19][o:20][c:21]([CH:22]3[CH2:23][N:24]([C:25]([NH2:26])=[N:27][OH:28])[CH2:29]3)[n:30]2)[cH:31][cH:32]1\"}",
"molecule": {
"id": "u0b1fseuooex1vaw28ib1pbk",
"inchikey": "KVFBVNOPQVOXBW-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2noc(C3CN(C(N)=NO)C3)n2)cc1NC(=O)c1cnc2ccccn12"
},
"children": [
{
"id": "cmisc00nj03vt19ddarvpwwsz",
"routeId": "cmisc00ni03vr19ddjjm8huve",
"moleculeId": "mb9ax87398r8knlmjety8tbx",
"parentId": "cmisc00nj03vs19ddxlenz9f4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140228347A1;0510;1563599\",\"rsmi\":\"Br[C:25]#[N:26].[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[c:7]2[cH:8][n:9][c:10]3[cH:11][cH:12][cH:13][cH:14][n:15]23)[cH:16][c:17](-[c:18]2[n:19][o:20][c:21]([CH:22]3[CH2:23][NH:24][CH2:27]3)[n:28]2)[cH:29][cH:30]1>Cl.ClCCl.O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[c:7]2[cH:8][n:9][c:10]3[cH:11][cH:12][cH:13][cH:14][n:15]23)[cH:16][c:17](-[c:18]2[n:19][o:20][c:21]([CH:22]3[CH2:23][N:24]([C:25]#[N:26])[CH2:27]3)[n:28]2)[cH:29][cH:30]1\"}",
"molecule": {
"id": "mb9ax87398r8knlmjety8tbx",
"inchikey": "KQDDWHMLFWUVAX-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2noc(C3CN(C#N)C3)n2)cc1NC(=O)c1cnc2ccccn12"
},
"children": [
{
"id": "cmisc00nj03vv19ddt6cafmbq",
"routeId": "cmisc00ni03vr19ddjjm8huve",
"moleculeId": "lhbouayy4g46hjw9jfh7fqm0",
"parentId": "cmisc00nj03vt19ddarvpwwsz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140228347A1;0432;1563564\",\"rsmi\":\"CC(C)(C)OC(=O)[N:24]1[CH2:23][CH:22]([c:21]2[o:20][n:19][c:18](-[c:17]3[cH:16][c:3]([NH:4][C:5](=[O:6])[c:7]4[cH:8][n:9][c:10]5[cH:11][cH:12][cH:13][cH:14][n:15]45)[c:2]([CH3:1])[cH:28][cH:27]3)[n:26]2)[CH2:25]1>C1COCCO1.CC#N.Cl>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[c:7]2[cH:8][n:9][c:10]3[cH:11][cH:12][cH:13][cH:14][n:15]23)[cH:16][c:17](-[c:18]2[n:19][o:20][c:21]([CH:22]3[CH2:23][NH:24][CH2:25]3)[n:26]2)[cH:27][cH:28]1\"}",
"molecule": {
"id": "lhbouayy4g46hjw9jfh7fqm0",
"inchikey": "RGZVFNJQTQXPPZ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2noc(C3CNC3)n2)cc1NC(=O)c1cnc2ccccn12"
},
"children": [
{
"id": "cmisc00nj03vx19ddioxjzpf3",
"routeId": "cmisc00ni03vr19ddjjm8huve",
"moleculeId": "nb8lce2ev4w1jm3pshd12kw6",
"parentId": "cmisc00nj03vv19ddt6cafmbq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140228347A1;0554;1563620\",\"rsmi\":\"O=[C:21](O)[CH:22]1[CH2:23][N:24]([C:25](=[O:26])[O:27][C:28]([CH3:29])([CH3:30])[CH3:31])[CH2:32]1.[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[c:7]2[cH:8][n:9][c:10]3[cH:11][cH:12][cH:13][cH:14][n:15]23)[cH:16][c:17]([C:18](=[N:19][OH:20])[NH2:33])[cH:34][cH:35]1>CN1CCCC1=O.O=C(n1ccnc1)n1ccnc1>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[c:7]2[cH:8][n:9][c:10]3[cH:11][cH:12][cH:13][cH:14][n:15]23)[cH:16][c:17](-[c:18]2[n:19][o:20][c:21]([CH:22]3[CH2:23][N:24]([C:25](=[O:26])[O:27][C:28]([CH3:29])([CH3:30])[CH3:31])[CH2:32]3)[n:33]2)[cH:34][cH:35]1\"}",
"molecule": {
"id": "nb8lce2ev4w1jm3pshd12kw6",
"inchikey": "DHJJCDRDAUJMDB-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2noc(C3CN(C(=O)OC(C)(C)C)C3)n2)cc1NC(=O)c1cnc2ccccn12"
},
"children": [
{
"id": "cmisc00nj03vy19dd90dl4gw9",
"routeId": "cmisc00ni03vr19ddjjm8huve",
"moleculeId": "ptwps1fna1z4yn69shgycny0",
"parentId": "cmisc00nj03vx19ddioxjzpf3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ptwps1fna1z4yn69shgycny0",
"inchikey": "NCADHSLPNSTDMJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC(C(=O)O)C1"
},
"children": []
},
{
"id": "cmisc00nk03vz19ddtiqjajq6",
"routeId": "cmisc00ni03vr19ddjjm8huve",
"moleculeId": "izlpiatk1gw51w585agc9n33",
"parentId": "cmisc00nj03vx19ddioxjzpf3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140228347A1;0420;1563558\",\"rsmi\":\"[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[c:7]2[cH:8][n:9][c:10]3[cH:11][cH:12][cH:13][cH:14][n:15]23)[cH:16][c:17]([C:18]#[N:19])[cH:22][cH:23]1.[NH2:20][OH:21]>CCO>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[c:7]2[cH:8][n:9][c:10]3[cH:11][cH:12][cH:13][cH:14][n:15]23)[cH:16][c:17]([C:18]([NH2:19])=[N:20][OH:21])[cH:22][cH:23]1\"}",
"molecule": {
"id": "izlpiatk1gw51w585agc9n33",
"inchikey": "UCZGYKUXHGEQJT-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(N)=NO)cc1NC(=O)c1cnc2ccccn12"
},
"children": [
{
"id": "cmisc00nk03w019ddla7xiqed",
"routeId": "cmisc00ni03vr19ddjjm8huve",
"moleculeId": "z8w45but4el1c1r0ryqwar1e",
"parentId": "cmisc00nk03vz19ddtiqjajq6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140228347A1;0419;1563557\",\"rsmi\":\"O[C:5](=[O:6])[c:7]1[cH:8][n:9][c:10]2[cH:11][cH:12][cH:13][cH:14][n:15]12.[CH3:1][c:2]1[c:3]([NH2:4])[cH:16][c:17]([C:18]#[N:19])[cH:20][cH:21]1>CC(Cl)Cl.CCCN(CC)CCC.CN(C)C=O.CO.ClCCl.O=C(Cl)C(=O)Cl>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[c:7]2[cH:8][n:9][c:10]3[cH:11][cH:12][cH:13][cH:14][n:15]23)[cH:16][c:17]([C:18]#[N:19])[cH:20][cH:21]1\"}",
"molecule": {
"id": "z8w45but4el1c1r0ryqwar1e",
"inchikey": "UGXANHASISGVFA-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C#N)cc1NC(=O)c1cnc2ccccn12"
},
"children": [
{
"id": "cmisc00nk03w219ddw8vv9pap",
"routeId": "cmisc00ni03vr19ddjjm8huve",
"moleculeId": "ojbuybhw0mbjl0fc3a0cdmvb",
"parentId": "cmisc00nk03w019ddla7xiqed",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ojbuybhw0mbjl0fc3a0cdmvb",
"inchikey": "IEWMNQUBZPVSSV-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C#N)cc1N"
},
"children": []
},
{
"id": "cmisc00nk03w319ddewcwxlvq",
"routeId": "cmisc00ni03vr19ddjjm8huve",
"moleculeId": "o9nmb9bf81egtn08gvv2spab",
"parentId": "cmisc00nk03w019ddla7xiqed",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "o9nmb9bf81egtn08gvv2spab",
"inchikey": "DOGXPDFZEQXZDS-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cnc2ccccn12"
},
"children": []
}
]
},
{
"id": "cmisc00nk03w119dd7k522i4s",
"routeId": "cmisc00ni03vr19ddjjm8huve",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc00nk03vz19ddtiqjajq6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc00nj03vw19ddk7khtll7",
"routeId": "cmisc00ni03vr19ddjjm8huve",
"moleculeId": "rb2kjm0kt6u31ay0wb8k3psk",
"parentId": "cmisc00nj03vt19ddarvpwwsz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rb2kjm0kt6u31ay0wb8k3psk",
"inchikey": "ATDGTVJJHBUTRL-UHFFFAOYSA-N",
"smiles": "N#CBr"
},
"children": []
}
]
},
{
"id": "cmisc00nj03vu19ddraf83mm9",
"routeId": "cmisc00ni03vr19ddjjm8huve",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc00nj03vs19ddxlenz9f4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
}