Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCN(CCCC)C(=O)c1cc2c(cn1)nc(Nc1ccc(OC)cc1)n2CCCN1CCCCC1
InChiKey
VRUBQEICLABHEB-UHFFFAOYSA-N
Route Content Hash
4f36322bac059b6849d02dd128936211c2b1daeae405776eb6c50eebe9b56ff2
Route Signature
5daed11c7ad164e10f6f35134b03bb119661589cf233a2396ad9a9c6e7b651b2
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00av02ge19ddux050s1p",
"signature": "5daed11c7ad164e10f6f35134b03bb119661589cf233a2396ad9a9c6e7b651b2",
"contentHash": "4f36322bac059b6849d02dd128936211c2b1daeae405776eb6c50eebe9b56ff2",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00av02gd19ddm46k582v",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01165",
"moleculeId": "cmrn1fupeqawgv2164igc6yo",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "cmrn1fupeqawgv2164igc6yo",
"inchikey": "VRUBQEICLABHEB-UHFFFAOYSA-N",
"smiles": "CCCCN(CCCC)C(=O)c1cc2c(cn1)nc(Nc1ccc(OC)cc1)n2CCCN1CCCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00aw02gf19dd5hk9z8bl",
"routeId": "cmisc00av02ge19ddux050s1p",
"moleculeId": "cmrn1fupeqawgv2164igc6yo",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130165426A1;0388;1385135\",\"rsmi\":\"O[C:10](=[O:11])[c:12]1[cH:13][c:14]2[c:15]([cH:16][n:17]1)[n:18][c:19]([NH:20][c:21]1[cH:22][cH:23][c:24]([O:25][CH3:26])[cH:27][cH:28]1)[n:29]2[CH2:30][CH2:31][CH2:32][N:33]1[CH2:34][CH2:35][CH2:36][CH2:37][CH2:38]1.[CH3:1][CH2:2][CH2:3][CH2:4][NH:5][CH2:6][CH2:7][CH2:8][CH3:9]>CCN(CC)CC.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.On1nnc2ccccc21>[CH3:1][CH2:2][CH2:3][CH2:4][N:5]([CH2:6][CH2:7][CH2:8][CH3:9])[C:10](=[O:11])[c:12]1[cH:13][c:14]2[c:15]([cH:16][n:17]1)[n:18][c:19]([NH:20][c:21]1[cH:22][cH:23][c:24]([O:25][CH3:26])[cH:27][cH:28]1)[n:29]2[CH2:30][CH2:31][CH2:32][N:33]1[CH2:34][CH2:35][CH2:36][CH2:37][CH2:38]1\"}",
"molecule": {
"id": "cmrn1fupeqawgv2164igc6yo",
"inchikey": "VRUBQEICLABHEB-UHFFFAOYSA-N",
"smiles": "CCCCN(CCCC)C(=O)c1cc2c(cn1)nc(Nc1ccc(OC)cc1)n2CCCN1CCCCC1"
},
"children": [
{
"id": "cmisc00aw02gg19ddrg3xu6my",
"routeId": "cmisc00av02ge19ddux050s1p",
"moleculeId": "p0716feo1pri79k5fq0rvnnu",
"parentId": "cmisc00aw02gf19dd5hk9z8bl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p0716feo1pri79k5fq0rvnnu",
"inchikey": "JQVDAXLFBXTEQA-UHFFFAOYSA-N",
"smiles": "CCCCNCCCC"
},
"children": []
},
{
"id": "cmisc00aw02gh19ddpu9m5avf",
"routeId": "cmisc00av02ge19ddux050s1p",
"moleculeId": "euip4s7iyrqg0u621llvlgi3",
"parentId": "cmisc00aw02gf19dd5hk9z8bl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130165426A1;0386;1385134\",\"rsmi\":\"CC[O:16][C:14]([c:13]1[cH:12][c:11]2[c:10]([n:9][c:8]([NH:7][c:6]3[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:30][cH:29]3)[n:19]2[CH2:20][CH2:21][CH2:22][N:23]2[CH2:24][CH2:25][CH2:26][CH2:27][CH2:28]2)[cH:18][n:17]1)=[O:15]>Cl>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([NH:7][c:8]2[n:9][c:10]3[c:11]([cH:12][c:13]([C:14](=[O:15])[OH:16])[n:17][cH:18]3)[n:19]2[CH2:20][CH2:21][CH2:22][N:23]2[CH2:24][CH2:25][CH2:26][CH2:27][CH2:28]2)[cH:29][cH:30]1\"}",
"molecule": {
"id": "euip4s7iyrqg0u621llvlgi3",
"inchikey": "GTXGECUICLRETD-UHFFFAOYSA-N",
"smiles": "COc1ccc(Nc2nc3cnc(C(=O)O)cc3n2CCCN2CCCCC2)cc1"
},
"children": [
{
"id": "cmisc00ax02gi19ddv6o8esw6",
"routeId": "cmisc00av02ge19ddux050s1p",
"moleculeId": "uq3jp37899vggk3euj4mdkgh",
"parentId": "cmisc00aw02gh19ddpu9m5avf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130165426A1;0384;1385133\",\"rsmi\":\"Cl[CH2:24][CH2:25][CH2:26][N:27]1[CH2:28][CH2:29][CH2:30][CH2:31][CH2:32]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9]([cH:10][n:11]1)[n:12][c:13]([NH:14][c:15]1[cH:16][cH:17][c:18]([O:19][CH3:20])[cH:21][cH:22]1)[nH:23]2>CCOC(C)=O.CN(C)C=O.Cl.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9]([cH:10][n:11]1)[n:12][c:13]([NH:14][c:15]1[cH:16][cH:17][c:18]([O:19][CH3:20])[cH:21][cH:22]1)[n:23]2[CH2:24][CH2:25][CH2:26][N:27]1[CH2:28][CH2:29][CH2:30][CH2:31][CH2:32]1\"}",
"molecule": {
"id": "uq3jp37899vggk3euj4mdkgh",
"inchikey": "DINNSRWYOZZCQU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2c(cn1)nc(Nc1ccc(OC)cc1)n2CCCN1CCCCC1"
},
"children": [
{
"id": "cmisc00ax02gj19dd6skjb8qs",
"routeId": "cmisc00av02ge19ddux050s1p",
"moleculeId": "vkqpewgr7zo11xunvcpoobp6",
"parentId": "cmisc00ax02gi19ddv6o8esw6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130165426A1;0382;1385132\",\"rsmi\":\"S=[C:13]=[N:14][c:15]1[cH:16][cH:17][c:18]([O:19][CH3:20])[cH:21][cH:22]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([NH2:23])[c:9]([NH2:12])[cH:10][n:11]1>C(=NC1CCCCC1)=NC1CCCCC1.C1CCOC1.CCOC(C)=O.Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9]([cH:10][n:11]1)[n:12][c:13]([NH:14][c:15]1[cH:16][cH:17][c:18]([O:19][CH3:20])[cH:21][cH:22]1)[nH:23]2\"}",
"molecule": {
"id": "vkqpewgr7zo11xunvcpoobp6",
"inchikey": "RJQJYISSEVBQLQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2[nH]c(Nc3ccc(OC)cc3)nc2cn1"
},
"children": [
{
"id": "cmisc00ax02gl19dd0co0kaya",
"routeId": "cmisc00av02ge19ddux050s1p",
"moleculeId": "fgxy7ecw5hk10es3r4jxwqcg",
"parentId": "cmisc00ax02gj19dd6skjb8qs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130165426A1;0380;1385131\",\"rsmi\":\"O=[N+:10]([O-])[c:9]1[cH:8][n:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:13][c:11]1[NH2:12]>CC(C)O.[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][cH:8][c:9]([NH2:10])[c:11]([NH2:12])[cH:13]1\"}",
"molecule": {
"id": "fgxy7ecw5hk10es3r4jxwqcg",
"inchikey": "XFGYUNVIMSXNNA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(N)c(N)cn1"
},
"children": [
{
"id": "cmisc00ax02gn19ddgkhw0ne9",
"routeId": "cmisc00av02ge19ddux050s1p",
"moleculeId": "s8xj1m5ba1rz1zmc73st4bnc",
"parentId": "cmisc00ax02gl19dd0co0kaya",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s8xj1m5ba1rz1zmc73st4bnc",
"inchikey": "PGSAVGAWCWMKJF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(N)c([N+](=O)[O-])cn1"
},
"children": []
}
]
},
{
"id": "cmisc00ax02gm19ddixw9h932",
"routeId": "cmisc00av02ge19ddux050s1p",
"moleculeId": "u0yr0qa533g6fod34tu0ibsn",
"parentId": "cmisc00ax02gj19dd6skjb8qs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u0yr0qa533g6fod34tu0ibsn",
"inchikey": "VRPQCVLBOZOYCG-UHFFFAOYSA-N",
"smiles": "COc1ccc(N=C=S)cc1"
},
"children": []
}
]
},
{
"id": "cmisc00ax02gk19ddb6e16fpw",
"routeId": "cmisc00av02ge19ddux050s1p",
"moleculeId": "hads88g8snckx5jocyg6y3r4",
"parentId": "cmisc00ax02gi19ddv6o8esw6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hads88g8snckx5jocyg6y3r4",
"inchikey": "HDDNBUNZJIQDBQ-UHFFFAOYSA-N",
"smiles": "ClCCCN1CCCCC1"
},
"children": []
}
]
}
]
}
]
}
}