Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(N)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChiKey
PJGXWONITWVQGC-VWLOTQADSA-N
Route Content Hash
5de478f6dc512ea5a963533c20c2a804069d64512ebcc4f630b5667d23949b7f
Route Signature
5c7b49f569fc118af1f1e3c2cc1abfa325933151c181cc92dccf149e6b42b07a
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": "cmisc0am102oq7qddnf5w3my5",
"signature": "5c7b49f569fc118af1f1e3c2cc1abfa325933151c181cc92dccf149e6b42b07a",
"contentHash": "5de478f6dc512ea5a963533c20c2a804069d64512ebcc4f630b5667d23949b7f",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0am102op7qdd6dvxq5y6",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01724",
"moleculeId": "fhjdiemp9jpd3tko80144p8p",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "fhjdiemp9jpd3tko80144p8p",
"inchikey": "PJGXWONITWVQGC-VWLOTQADSA-N",
"smiles": "CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(N)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0am202or7qdd3lklo5fc",
"routeId": "cmisc0am102oq7qddnf5w3my5",
"moleculeId": "fhjdiemp9jpd3tko80144p8p",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150080428A1;0234;1666941\",\"rsmi\":\"O=[N+:33]([O-])[c:32]1[cH:31][c:16]([C:17](=[O:18])[N:19]2[CH2:20][c:21]3[cH:22][cH:23][cH:24][cH:25][c:26]3[CH2:27][C@H:28]2[CH2:29][OH:30])[c:15](-[n:14]2[n:13][c:12]([C:10]([N:5]([CH2:4][CH2:3][CH2:2][CH3:1])[CH2:6][CH2:7][CH2:8][CH3:9])=[O:11])[cH:38][c:36]2[CH3:37])[cH:35][cH:34]1>CCO.[Pd]>[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[n:13][n:14](-[c:15]2[c:16]([C:17](=[O:18])[N:19]3[CH2:20][c:21]4[cH:22][cH:23][cH:24][cH:25][c:26]4[CH2:27][C@H:28]3[CH2:29][OH:30])[cH:31][c:32]([NH2:33])[cH:34][cH:35]2)[c:36]([CH3:37])[cH:38]1\"}",
"molecule": {
"id": "fhjdiemp9jpd3tko80144p8p",
"inchikey": "PJGXWONITWVQGC-VWLOTQADSA-N",
"smiles": "CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(N)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1"
},
"children": [
{
"id": "cmisc0am202os7qddy08jh345",
"routeId": "cmisc0am102oq7qddnf5w3my5",
"moleculeId": "yo31sd16nyas2ecmoyl1urwy",
"parentId": "cmisc0am202or7qdd3lklo5fc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150080428A1;0233;1666940\",\"rsmi\":\"O[C:10](=[O:11])[c:12]1[n:13][n:14](-[c:15]2[c:16]([C:17](=[O:18])[N:19]3[CH2:20][c:21]4[cH:22][cH:23][cH:24][cH:25][c:26]4[CH2:27][C@H:28]3[CH2:29][OH:30])[cH:31][c:32]([N+:33](=[O:34])[O-:35])[cH:36][cH:37]2)[c:38]([CH3:39])[cH:40]1.[CH3:1][CH2:2][CH2:3][CH2:4][NH:5][CH2:6][CH2:7][CH2:8][CH3:9]>CCN=C=NCCCN(C)C.CN(C)C=O.Cl.O.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[n:13][n:14](-[c:15]2[c:16]([C:17](=[O:18])[N:19]3[CH2:20][c:21]4[cH:22][cH:23][cH:24][cH:25][c:26]4[CH2:27][C@H:28]3[CH2:29][OH:30])[cH:31][c:32]([N+:33](=[O:34])[O-:35])[cH:36][cH:37]2)[c:38]([CH3:39])[cH:40]1\"}",
"molecule": {
"id": "yo31sd16nyas2ecmoyl1urwy",
"inchikey": "JLXZEWROIGLRJO-VWLOTQADSA-N",
"smiles": "CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1"
},
"children": [
{
"id": "cmisc0am202ot7qdd3xgrluwt",
"routeId": "cmisc0am102oq7qddnf5w3my5",
"moleculeId": "p0716feo1pri79k5fq0rvnnu",
"parentId": "cmisc0am202os7qddy08jh345",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p0716feo1pri79k5fq0rvnnu",
"inchikey": "JQVDAXLFBXTEQA-UHFFFAOYSA-N",
"smiles": "CCCCNCCCC"
},
"children": []
},
{
"id": "cmisc0am302ou7qddtiqokq0i",
"routeId": "cmisc0am102oq7qddnf5w3my5",
"moleculeId": "f2fwb6dezj2x52bmljajy0lv",
"parentId": "cmisc0am202os7qddy08jh345",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150080428A1;0232;1666939\",\"rsmi\":\"CC[O:7][C:5]([c:4]1[cH:3][c:2]([CH3:1])[n:9](-[c:10]2[c:11]([C:12](=[O:13])[N:14]3[CH2:15][c:16]4[cH:17][cH:18][cH:19][cH:20][c:21]4[CH2:22][C@H:23]3[CH2:24][OH:25])[cH:26][c:27]([N+:28](=[O:29])[O-:30])[cH:31][cH:32]2)[n:8]1)=[O:6]>C1CCOC1.O.O.[Li+].O>[CH3:1][c:2]1[cH:3][c:4]([C:5](=[O:6])[OH:7])[n:8][n:9]1-[c:10]1[c:11]([C:12](=[O:13])[N:14]2[CH2:15][c:16]3[cH:17][cH:18][cH:19][cH:20][c:21]3[CH2:22][C@H:23]2[CH2:24][OH:25])[cH:26][c:27]([N+:28](=[O:29])[O-:30])[cH:31][cH:32]1\"}",
"molecule": {
"id": "f2fwb6dezj2x52bmljajy0lv",
"inchikey": "HLHVRSQZAMCECZ-KRWDZBQOSA-N",
"smiles": "Cc1cc(C(=O)O)nn1-c1ccc([N+](=O)[O-])cc1C(=O)N1Cc2ccccc2C[C@H]1CO"
},
"children": [
{
"id": "cmisc0am302ov7qdd7v9697fg",
"routeId": "cmisc0am102oq7qddnf5w3my5",
"moleculeId": "a8m520i8966tx8ocbat8s448",
"parentId": "cmisc0am302ou7qddtiqokq0i",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150080428A1;0231;1666938\",\"rsmi\":\"O[C:11]([c:10]1[c:9](-[n:8]2[n:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:34][c:32]2[CH3:33])[cH:31][cH:30][c:26]([N+:27](=[O:28])[O-:29])[cH:25]1)=[O:12].[NH:13]1[CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][c:20]2[CH2:21][C@H:22]1[CH2:23][OH:24]>CCN=C=NCCCN(C)C.CN(C)C=O.Cl.O.On1nnc2ccccc21>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][n:8](-[c:9]2[c:10]([C:11](=[O:12])[N:13]3[CH2:14][c:15]4[cH:16][cH:17][cH:18][cH:19][c:20]4[CH2:21][C@H:22]3[CH2:23][OH:24])[cH:25][c:26]([N+:27](=[O:28])[O-:29])[cH:30][cH:31]2)[c:32]([CH3:33])[cH:34]1\"}",
"molecule": {
"id": "a8m520i8966tx8ocbat8s448",
"inchikey": "KMAJTBDRYLHJFY-IBGZPJMESA-N",
"smiles": "CCOC(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1"
},
"children": [
{
"id": "cmisc0am302ow7qdd7w3hzxth",
"routeId": "cmisc0am102oq7qddnf5w3my5",
"moleculeId": "y0rbcxieiqev1t944iudct8p",
"parentId": "cmisc0am302ov7qdd7v9697fg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150080428A1;0230;1666937\",\"rsmi\":\"O=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:23][C:21](=O)[CH3:22].[NH2:7][NH:8][c:9]1[c:10]([C:11](=[O:12])[OH:13])[cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1>CC(=O)O.Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][n:8](-[c:9]2[c:10]([C:11](=[O:12])[OH:13])[cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]2)[c:21]([CH3:22])[cH:23]1\"}",
"molecule": {
"id": "y0rbcxieiqev1t944iudct8p",
"inchikey": "GTMNUKIWVOJPEY-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2C(=O)O)n1"
},
"children": [
{
"id": "cmisc0am302oy7qddpne4mj84",
"routeId": "cmisc0am102oq7qddnf5w3my5",
"moleculeId": "ziovq8w87g6jskcfe46i19v0",
"parentId": "cmisc0am302ow7qdd7w3hzxth",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "OYQVQWIASIXXRT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)CC(C)=O"
},
"children": []
},
{
"id": "cmisc0am302oz7qddjf5kzrd3",
"routeId": "cmisc0am102oq7qddnf5w3my5",
"moleculeId": "dsbq41xj4zjylg2i7yj752iw",
"parentId": "cmisc0am302ow7qdd7w3hzxth",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dsbq41xj4zjylg2i7yj752iw",
"inchikey": "YOHRLDNFBRTUNQ-UHFFFAOYSA-N",
"smiles": "NNc1ccc([N+](=O)[O-])cc1C(=O)O"
},
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}
]
},
{
"id": "cmisc0am302ox7qdddg7ekqac",
"routeId": "cmisc0am102oq7qddnf5w3my5",
"moleculeId": "tuor4k43lt7ic7x31e64z68l",
"parentId": "cmisc0am302ov7qdd7v9697fg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "ZSKDXMLMMQFHGW-JTQLQIEISA-N",
"smiles": "OC[C@@H]1Cc2ccccc2CN1"
},
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}
]
}
]
}
]
}
]
}
}