Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C(=O)NCCCNC(=O)OC(C)(C)C
InChiKey
FGVZRAGLQXUPQJ-UHFFFAOYSA-N
Route Content Hash
d07df13f2a63a22124e505a25c92f5cf2604b0d24c97cc3788114c1355877853
Route Signature
677a6e06b4b890db69a217a9618983b87c39b9b579bef8819532c8bf19d3dc8a
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": "cmisc0adu01tj7qddidbivhma",
"signature": "677a6e06b4b890db69a217a9618983b87c39b9b579bef8819532c8bf19d3dc8a",
"contentHash": "d07df13f2a63a22124e505a25c92f5cf2604b0d24c97cc3788114c1355877853",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0adu01ti7qddihqpon5s",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06989",
"moleculeId": "coj44329lkn6fr59zoc2gnz7",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "coj44329lkn6fr59zoc2gnz7",
"inchikey": "FGVZRAGLQXUPQJ-UHFFFAOYSA-N",
"smiles": "CCCNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C(=O)NCCCNC(=O)OC(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0adv01tk7qddm3d6fza4",
"routeId": "cmisc0adu01tj7qddidbivhma",
"moleculeId": "coj44329lkn6fr59zoc2gnz7",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150045339A1;0869;1652916\",\"rsmi\":\"O[OH:15].[CH3:1][CH2:2][CH2:3][NH:4][c:5]1[n:6][c:7]([NH:8][c:9]2[cH:10][cH:11][c:12]([C:13]#[N:14])[cH:16][cH:17]2)[n:18][cH:19][c:20]1[C:21](=[O:22])[NH:23][CH2:24][CH2:25][CH2:26][NH:27][C:28](=[O:29])[O:30][C:31]([CH3:32])([CH3:33])[CH3:34]>CCO.CS(C)=O.O.[Na+].O>[CH3:1][CH2:2][CH2:3][NH:4][c:5]1[n:6][c:7]([NH:8][c:9]2[cH:10][cH:11][c:12]([C:13]([NH2:14])=[O:15])[cH:16][cH:17]2)[n:18][cH:19][c:20]1[C:21](=[O:22])[NH:23][CH2:24][CH2:25][CH2:26][NH:27][C:28](=[O:29])[O:30][C:31]([CH3:32])([CH3:33])[CH3:34]\"}",
"molecule": {
"id": "coj44329lkn6fr59zoc2gnz7",
"inchikey": "FGVZRAGLQXUPQJ-UHFFFAOYSA-N",
"smiles": "CCCNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C(=O)NCCCNC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc0adv01tl7qdd4n25irom",
"routeId": "cmisc0adu01tj7qddidbivhma",
"moleculeId": "hh4z0fa9q22at2bsl7rvu0bx",
"parentId": "cmisc0adv01tk7qddm3d6fza4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150045339A1;0867;1652915\",\"rsmi\":\"O[C:20]([c:19]1[c:5]([NH:4][CH2:3][CH2:2][CH3:1])[n:6][c:7]([NH:8][c:9]2[cH:10][cH:11][c:12]([C:13]#[N:14])[cH:15][cH:16]2)[n:17][cH:18]1)=[O:21].[NH2:22][CH2:23][CH2:24][CH2:25][NH:26][C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33]>CCN(CC)CC.CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)C=O.Cl.O.O=C(O)O.On1nnc2ccccc21.[Na+]>[CH3:1][CH2:2][CH2:3][NH:4][c:5]1[n:6][c:7]([NH:8][c:9]2[cH:10][cH:11][c:12]([C:13]#[N:14])[cH:15][cH:16]2)[n:17][cH:18][c:19]1[C:20](=[O:21])[NH:22][CH2:23][CH2:24][CH2:25][NH:26][C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33]\"}",
"molecule": {
"id": "hh4z0fa9q22at2bsl7rvu0bx",
"inchikey": "XNCHCWDOCJKUTM-UHFFFAOYSA-N",
"smiles": "CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C(=O)NCCCNC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc0adv01tn7qdd9bcn3wec",
"routeId": "cmisc0adu01tj7qddidbivhma",
"moleculeId": "k9f0dlwbh1fh3vbedxzfcvu0",
"parentId": "cmisc0adv01tl7qdd4n25irom",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k9f0dlwbh1fh3vbedxzfcvu0",
"inchikey": "POHWAQLZBIMPRN-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(O)=NCCCN"
},
"children": []
},
{
"id": "cmisc0adv01to7qddo2jak88p",
"routeId": "cmisc0adu01tj7qddidbivhma",
"moleculeId": "td8hs0jeiqmnux2ken0g74gw",
"parentId": "cmisc0adv01tl7qdd4n25irom",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150045339A1;0732;1652876\",\"rsmi\":\"CC[O:22][C:20]([c:19]1[c:5]([NH:4][CH2:3][CH2:2][CH3:1])[n:6][c:7]([NH:8][c:9]2[cH:10][cH:11][c:12]([C:13]#[N:14])[cH:15][cH:16]2)[n:17][cH:18]1)=[O:21]>C1CCOC1.CCO.Cl.[Na+].O>[CH3:1][CH2:2][CH2:3][NH:4][c:5]1[n:6][c:7]([NH:8][c:9]2[cH:10][cH:11][c:12]([C:13]#[N:14])[cH:15][cH:16]2)[n:17][cH:18][c:19]1[C:20](=[O:21])[OH:22]\"}",
"molecule": {
"id": "td8hs0jeiqmnux2ken0g74gw",
"inchikey": "KITLYJXMPHTPKS-UHFFFAOYSA-N",
"smiles": "CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C(=O)O"
},
"children": [
{
"id": "cmisc0adv01tp7qdde75qij0m",
"routeId": "cmisc0adu01tj7qddidbivhma",
"moleculeId": "uxfhbbvkme2g21vsw5njlbne",
"parentId": "cmisc0adv01to7qddo2jak88p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150045339A1;0729;1652875\",\"rsmi\":\"Br[c:9]1[cH:10][cH:11][c:12]([C:13]#[N:14])[cH:15][cH:16]1.[CH3:1][CH2:2][CH2:3][NH:4][c:5]1[n:6][c:7]([NH2:8])[n:17][cH:18][c:19]1[C:20](=[O:21])[O:22][CH2:23][CH3:24]>C1COCCO1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(O)O.[Cs+].[Cs+].[Pd].[Pd]>[CH3:1][CH2:2][CH2:3][NH:4][c:5]1[n:6][c:7]([NH:8][c:9]2[cH:10][cH:11][c:12]([C:13]#[N:14])[cH:15][cH:16]2)[n:17][cH:18][c:19]1[C:20](=[O:21])[O:22][CH2:23][CH3:24]\"}",
"molecule": {
"id": "uxfhbbvkme2g21vsw5njlbne",
"inchikey": "KIJRYBQBTGOVDP-UHFFFAOYSA-N",
"smiles": "CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C(=O)OCC"
},
"children": [
{
"id": "cmisc0adv01tq7qddg24l09iw",
"routeId": "cmisc0adu01tj7qddidbivhma",
"moleculeId": "lnq6u1527lqqq9k80w33oy8h",
"parentId": "cmisc0adv01tp7qdde75qij0m",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lnq6u1527lqqq9k80w33oy8h",
"inchikey": "IQPBEDDGJHFQML-UHFFFAOYSA-N",
"smiles": "CCCNc1nc(N)ncc1C(=O)OCC"
},
"children": []
},
{
"id": "cmisc0adw01tr7qddcv9gw8mm",
"routeId": "cmisc0adu01tj7qddidbivhma",
"moleculeId": "owox8ymqm3tyuoefc9viwvz0",
"parentId": "cmisc0adv01tp7qdde75qij0m",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "owox8ymqm3tyuoefc9viwvz0",
"inchikey": "HQSCPPCMBMFJJN-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(Br)cc1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0adv01tm7qdd63so293k",
"routeId": "cmisc0adu01tj7qddidbivhma",
"moleculeId": "egrkkqcilpqq2c2pmm1aqlx7",
"parentId": "cmisc0adv01tk7qddm3d6fza4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "egrkkqcilpqq2c2pmm1aqlx7",
"inchikey": "MHAJPDPJQMAIIY-UHFFFAOYSA-N",
"smiles": "OO"
},
"children": []
}
]
}
}