Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl)C(F)(F)F
InChiKey
JDWLDCDQEJRUBZ-UHFFFAOYSA-N
Route Content Hash
112799006ab495e219a0db9584f39df558a410edb003f7ee7fc7e050a979b7dd
Route Signature
07aaad93b3871c2bb98df17db4eb382143d4cd23d181d0ed2f7e0a3ab152304b
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ayk042q7qddyrgozu0p",
"signature": "07aaad93b3871c2bb98df17db4eb382143d4cd23d181d0ed2f7e0a3ab152304b",
"contentHash": "112799006ab495e219a0db9584f39df558a410edb003f7ee7fc7e050a979b7dd",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0ayk042p7qdd5ynhswrx",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00352",
"moleculeId": "d9nf06s4ijtcb0uh82ehefk3",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "d9nf06s4ijtcb0uh82ehefk3",
"inchikey": "JDWLDCDQEJRUBZ-UHFFFAOYSA-N",
"smiles": "CCOC(c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl)C(F)(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ayl042r7qddf8oh5ujp",
"routeId": "cmisc0ayk042q7qddyrgozu0p",
"moleculeId": "d9nf06s4ijtcb0uh82ehefk3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08785460B2;3048;1489195\",\"rsmi\":\"I[CH2:2][CH3:1].[OH:3][CH:4]([c:5]1[cH:6][cH:7][c:8]([Cl:9])[c:10]2[c:11]1[n:12]1[c:25]([n:26]2)[N:16]([c:17]2[c:18]([Cl:19])[cH:20][c:21]([Cl:22])[cH:23][cH:24]2)[CH2:15][CH2:14][CH2:13]1)[C:27]([F:28])([F:29])[F:30]>C1CCOC1.CCOC(C)=O.[HH].[Na+]>[CH3:1][CH2:2][O:3][CH:4]([c:5]1[cH:6][cH:7][c:8]([Cl:9])[c:10]2[c:11]1[n:12]1[c:25]([n:26]2)[N:16]([c:17]2[c:18]([Cl:19])[cH:20][c:21]([Cl:22])[cH:23][cH:24]2)[CH2:15][CH2:14][CH2:13]1)[C:27]([F:28])([F:29])[F:30]\"}",
"molecule": {
"id": "d9nf06s4ijtcb0uh82ehefk3",
"inchikey": "JDWLDCDQEJRUBZ-UHFFFAOYSA-N",
"smiles": "CCOC(c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl)C(F)(F)F"
},
"children": [
{
"id": "cmisc0ayl042s7qddi07c4s0l",
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"moleculeId": "cvxk5awy9cqfvyf8h37ho2c0",
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"isLeaf": true,
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"molecule": {
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"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"children": []
},
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08785460B2;3034;1489192\",\"rsmi\":\"C[Si](C)(C)[C:25]([F:26])([F:27])[F:28].[O:1]=[CH:2][c:3]1[cH:4][cH:5][c:6]([Cl:7])[c:8]2[c:9]1[n:10]1[c:23]([n:24]2)[N:14]([c:15]2[c:16]([Cl:17])[cH:18][c:19]([Cl:20])[cH:21][cH:22]2)[CH2:13][CH2:12][CH2:11]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.CCOC(C)=O.Cl.F>[OH:1][CH:2]([c:3]1[cH:4][cH:5][c:6]([Cl:7])[c:8]2[c:9]1[n:10]1[c:23]([n:24]2)[N:14]([c:15]2[c:16]([Cl:17])[cH:18][c:19]([Cl:20])[cH:21][cH:22]2)[CH2:13][CH2:12][CH2:11]1)[C:25]([F:26])([F:27])[F:28]\"}",
"molecule": {
"id": "d4zkmoefmcrh06y1kkd3zao5",
"inchikey": "XMOAOKMTOADACY-UHFFFAOYSA-N",
"smiles": "OC(c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl)C(F)(F)F"
},
"children": [
{
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"molecule": {
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"smiles": "C[Si](C)(C)C(F)(F)F"
},
"children": []
},
{
"id": "cmisc0ayl042v7qdd5mmp3mtd",
"routeId": "cmisc0ayk042q7qddyrgozu0p",
"moleculeId": "i0cd2qnst87lo47eye73o7rs",
"parentId": "cmisc0ayl042t7qddchkmxj9l",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08785460B2;2015;1489029\",\"rsmi\":\"[OH:1][CH2:2][c:3]1[c:4]2[c:5]([c:6]([Cl:7])[cH:8][cH:9]1)[n:10][c:11]1[n:24]2[CH2:23][CH2:22][CH2:21][N:12]1[c:13]1[c:14]([Cl:15])[cH:16][c:17]([Cl:18])[cH:19][cH:20]1>CCN(CC)CC.CS(C)=O.ClCCl>[O:1]=[CH:2][c:3]1[c:4]2[c:5]([c:6]([Cl:7])[cH:8][cH:9]1)[n:10][c:11]1[n:24]2[CH2:23][CH2:22][CH2:21][N:12]1[c:13]1[c:14]([Cl:15])[cH:16][c:17]([Cl:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "i0cd2qnst87lo47eye73o7rs",
"inchikey": "XSAVVZPZGNNGNF-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl"
},
"children": [
{
"id": "cmisc0ayl042w7qddxuikv005",
"routeId": "cmisc0ayk042q7qddyrgozu0p",
"moleculeId": "dj07jay465505zuhcgk631lx",
"parentId": "cmisc0ayl042v7qdd5mmp3mtd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08785460B2;2011;1489028\",\"rsmi\":\"CO[C:2](=[O:1])[c:3]1[cH:4][cH:5][c:6]([Cl:7])[c:8]2[c:9]1[n:10]1[c:23]([n:24]2)[N:14]([c:15]2[c:16]([Cl:17])[cH:18][c:19]([Cl:20])[cH:21][cH:22]2)[CH2:13][CH2:12][CH2:11]1>C1CCOC1.B.[Li+]>[OH:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([Cl:7])[c:8]2[c:9]1[n:10]1[c:23]([n:24]2)[N:14]([c:15]2[c:16]([Cl:17])[cH:18][c:19]([Cl:20])[cH:21][cH:22]2)[CH2:13][CH2:12][CH2:11]1\"}",
"molecule": {
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"inchikey": "LHHYZCREZDVFBB-UHFFFAOYSA-N",
"smiles": "OCc1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl"
},
"children": [
{
"id": "cmisc0ayl042x7qdd48dij6xb",
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"moleculeId": "p3yg7udaiewme6cbzzwrff59",
"parentId": "cmisc0ayl042w7qddxuikv005",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08785460B2;2007;1489027\",\"rsmi\":\"O[CH2:23][CH2:24][CH2:25][n:26]1[c:6]2[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:11][cH:10][c:8]([Cl:9])[c:7]2[n:12][c:13]1[NH:14][c:15]1[c:16]([Cl:17])[cH:18][c:19]([Cl:20])[cH:21][cH:22]1>C1CCOC1.CCN(CC)CC.CN(C)C=O.CS(=O)(=O)Cl.CS(=O)(=O)O.O=C(O)O.O=C(O)O.[K+].[K+].[Na+].c1ccncc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]2[c:7]([c:8]([Cl:9])[cH:10][cH:11]1)[n:12][c:13]1[n:26]2[CH2:25][CH2:24][CH2:23][N:14]1[c:15]1[c:16]([Cl:17])[cH:18][c:19]([Cl:20])[cH:21][cH:22]1\"}",
"molecule": {
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"inchikey": "MXLRCBPXKBAIEG-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl"
},
"children": [
{
"id": "cmisc0aym042y7qdd4wkxxu3o",
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"parentId": "cmisc0ayl042x7qdd48dij6xb",
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"template": null,
"metadata": "{\"ID\":\"US08785460B2;1169;1488823\",\"rsmi\":\"S=[C:17]([NH:18][c:19]1[c:20]([Cl:21])[cH:22][c:23]([Cl:24])[cH:25][cH:26]1)[NH:27][c:10]1[c:8]([Cl:9])[cH:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[c:11]1[NH:12][CH2:13][CH2:14][CH2:15][OH:16]>C1CCOC1.CCN(CC)CC.CCN=C=NCCCN(C)C.Cl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([Cl:9])[c:10]2[c:11]1[n:12]([CH2:13][CH2:14][CH2:15][OH:16])[c:17]([NH:18][c:19]1[c:20]([Cl:21])[cH:22][c:23]([Cl:24])[cH:25][cH:26]1)[n:27]2\"}",
"molecule": {
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"inchikey": "ILYRINOHHSKVEK-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(Cl)c2nc(Nc3ccc(Cl)cc3Cl)n(CCCO)c12"
},
"children": [
{
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"metadata": "{\"ID\":\"US08785460B2;1167;1488822\",\"rsmi\":\"[C:14](=[S:15])=[N:16][c:17]1[c:18]([Cl:19])[cH:20][c:21]([Cl:22])[cH:23][cH:24]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH:7][CH2:8][CH2:9][CH2:10][OH:11])[c:12]([NH2:13])[c:25]([Cl:26])[cH:27][cH:28]1>C1CCOC1.O=C(O)O.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH:7][CH2:8][CH2:9][CH2:10][OH:11])[c:12]([NH:13][C:14](=[S:15])[NH:16][c:17]2[c:18]([Cl:19])[cH:20][c:21]([Cl:22])[cH:23][cH:24]2)[c:25]([Cl:26])[cH:27][cH:28]1\"}",
"molecule": {
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"smiles": "COC(=O)c1ccc(Cl)c(N)c1NCCCO"
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{
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"molecule": {
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"smiles": "S=C=Nc1ccc(Cl)cc1Cl"
},
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}
]
}
]
}
]
}
]
}
]
}
]
}
]
}
}