Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
OCCN1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1
InChiKey
GBCXEBUZWHRFBW-UHFFFAOYSA-N
Route Content Hash
b9c5d51be67407a3b5f97b610cb148313a9a422f566d35d0ff6f0b6da70647e1
Route Signature
7d14948ca985291ad218c5c2142498ebd148bd6918b540294fde29288b848fa1
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": "cmisc0afv02117qdd6u3o2pgk",
"signature": "7d14948ca985291ad218c5c2142498ebd148bd6918b540294fde29288b848fa1",
"contentHash": "b9c5d51be67407a3b5f97b610cb148313a9a422f566d35d0ff6f0b6da70647e1",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0afv02107qddut3x7hcg",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01254",
"moleculeId": "s8z6vgry8fpluj4o43jpuogv",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "s8z6vgry8fpluj4o43jpuogv",
"inchikey": "GBCXEBUZWHRFBW-UHFFFAOYSA-N",
"smiles": "OCCN1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0afw02127qddfsg3eg3a",
"routeId": "cmisc0afv02117qdd6u3o2pgk",
"moleculeId": "s8z6vgry8fpluj4o43jpuogv",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110142796A1;0499;1067314\",\"rsmi\":\"CC(C)(C)[Si](C)(C)[O:1][CH2:2][CH2:3][N:4]1[CH2:5][CH2:6][N:7]([c:8]2[cH:9][cH:10][c:11]([NH:12][c:13]3[n:14][c:15]4[c:16]([cH:17][n:18]3)[c:19]3[c:20]([c:21]([F:22])[n:23][cH:24][cH:25]3)[n:26]4[CH:27]3[CH2:28][CH2:29][CH2:30][CH2:31]3)[n:32][cH:33]2)[CH2:34][CH2:35]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.O.F.[Na+].O>[OH:1][CH2:2][CH2:3][N:4]1[CH2:5][CH2:6][N:7]([c:8]2[cH:9][cH:10][c:11]([NH:12][c:13]3[n:14][c:15]4[c:16]([cH:17][n:18]3)[c:19]3[c:20]([c:21]([F:22])[n:23][cH:24][cH:25]3)[n:26]4[CH:27]3[CH2:28][CH2:29][CH2:30][CH2:31]3)[n:32][cH:33]2)[CH2:34][CH2:35]1\"}",
"molecule": {
"id": "s8z6vgry8fpluj4o43jpuogv",
"inchikey": "GBCXEBUZWHRFBW-UHFFFAOYSA-N",
"smiles": "OCCN1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1"
},
"children": [
{
"id": "cmisc0afw02137qdd247kde7x",
"routeId": "cmisc0afv02117qdd6u3o2pgk",
"moleculeId": "lx04as8l96ru25la5jm0b3ho",
"parentId": "cmisc0afw02127qddfsg3eg3a",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110142796A1;0498;1067313\",\"rsmi\":\"Cl[c:18]1[n:17][cH:16][c:15]([N:14]2[CH2:13][CH2:12][N:11]([CH2:10][CH2:9][O:8][Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7])[CH2:42][CH2:41]2)[cH:40][cH:39]1.[NH2:19][c:20]1[n:21][c:22]2[c:23]([cH:24][n:25]1)[c:26]1[c:27]([c:28]([F:29])[n:30][cH:31][cH:32]1)[n:33]2[CH:34]1[CH2:35][CH2:36][CH2:37][CH2:38]1>CC(C)(C)O.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Na+].[Pd].[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][N:11]1[CH2:12][CH2:13][N:14]([c:15]2[cH:16][n:17][c:18]([NH:19][c:20]3[n:21][c:22]4[c:23]([cH:24][n:25]3)[c:26]3[c:27]([c:28]([F:29])[n:30][cH:31][cH:32]3)[n:33]4[CH:34]3[CH2:35][CH2:36][CH2:37][CH2:38]3)[cH:39][cH:40]2)[CH2:41][CH2:42]1\"}",
"molecule": {
"id": "lx04as8l96ru25la5jm0b3ho",
"inchikey": "OMKBQQSRWZPGJW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCN1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1"
},
"children": [
{
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"routeId": "cmisc0afv02117qdd6u3o2pgk",
"moleculeId": "hhd0jwuynsfk2aklvica6vwv",
"parentId": "cmisc0afw02137qdd247kde7x",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110142796A1;0497;1067312\",\"rsmi\":\"Br[c:15]1[cH:16][cH:17][c:18]([Cl:19])[n:20][cH:21]1.[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][N:11]1[CH2:12][CH2:13][NH:14][CH2:22][CH2:23]1>CC(C)(C)O.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.Cc1ccccc1.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.[Na+].[Na+].[Pd].[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][N:11]1[CH2:12][CH2:13][N:14]([c:15]2[cH:16][cH:17][c:18]([Cl:19])[n:20][cH:21]2)[CH2:22][CH2:23]1\"}",
"molecule": {
"id": "hhd0jwuynsfk2aklvica6vwv",
"inchikey": "JTIFEHVVMZWNCJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCN1CCN(c2ccc(Cl)nc2)CC1"
},
"children": [
{
"id": "cmisc0afw02167qddfig2941t",
"routeId": "cmisc0afv02117qdd6u3o2pgk",
"moleculeId": "vjxq7k9q8liom33asrnsmw9z",
"parentId": "cmisc0afw02147qddcvgju2sy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110142796A1;0496;1067311\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH2:9][CH2:10][N:11]1[CH2:12][CH2:13][NH:14][CH2:15][CH2:16]1>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][N:11]1[CH2:12][CH2:13][NH:14][CH2:15][CH2:16]1\"}",
"molecule": {
"id": "vjxq7k9q8liom33asrnsmw9z",
"inchikey": "XCNFGWPHWMLMLX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCN1CCNCC1"
},
"children": [
{
"id": "cmisc0afx02187qddvbhkwi1z",
"routeId": "cmisc0afv02117qdd6u3o2pgk",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisc0afw02167qddfig2941t",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisc0afx02197qdd09nfaafb",
"routeId": "cmisc0afv02117qdd6u3o2pgk",
"moleculeId": "fsnhn18nzfll1l1z4050a3c3",
"parentId": "cmisc0afw02167qddfig2941t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fsnhn18nzfll1l1z4050a3c3",
"inchikey": "WFCSWCVEJLETKA-UHFFFAOYSA-N",
"smiles": "OCCN1CCNCC1"
},
"children": []
}
]
},
{
"id": "cmisc0afw02177qdd1wezjap7",
"routeId": "cmisc0afv02117qdd6u3o2pgk",
"moleculeId": "w4okmfopzqdscpqyo60k2un5",
"parentId": "cmisc0afw02147qddcvgju2sy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "w4okmfopzqdscpqyo60k2un5",
"inchikey": "PEAOEIWYQVXZMB-UHFFFAOYSA-N",
"smiles": "Clc1ccc(Br)cn1"
},
"children": []
}
]
},
{
"id": "cmisc0afw02157qdd9xwnvauu",
"routeId": "cmisc0afv02117qdd6u3o2pgk",
"moleculeId": "mc1ayn6uz14155pgd64rd3qi",
"parentId": "cmisc0afw02137qdd247kde7x",
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"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "mc1ayn6uz14155pgd64rd3qi",
"inchikey": "PNSXNWGSTDKJAO-UHFFFAOYSA-N",
"smiles": "Nc1ncc2c3ccnc(F)c3n(C3CCCC3)c2n1"
},
"children": []
}
]
}
]
}
}