Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1cnc(N(CCCN2CCc3ccc(CC(=O)O)cc3C2)Cc2ccc(OC(F)(F)F)cc2)nc1
InChiKey
PZKVTXQVHFUGAW-UHFFFAOYSA-N
Route Content Hash
8802d152c53211643180897a77224fe2a4dead84d0719c997cedefa54211068f
Route Signature
3a14a527d15761ba9566ea2ba5f63dc84addac688f2575dda97f6c0d5e29b900
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07yh01ky5iddpe4fja2r",
"signature": "3a14a527d15761ba9566ea2ba5f63dc84addac688f2575dda97f6c0d5e29b900",
"contentHash": "8802d152c53211643180897a77224fe2a4dead84d0719c997cedefa54211068f",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07yh01kx5iddh7wu687g",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02144",
"moleculeId": "ulxzeixwgun9en2he5308rh4",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ulxzeixwgun9en2he5308rh4",
"inchikey": "PZKVTXQVHFUGAW-UHFFFAOYSA-N",
"smiles": "CCc1cnc(N(CCCN2CCc3ccc(CC(=O)O)cc3C2)Cc2ccc(OC(F)(F)F)cc2)nc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07yi01kz5idd5u7g7v9g",
"routeId": "cmisc07yh01ky5iddpe4fja2r",
"moleculeId": "ulxzeixwgun9en2he5308rh4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070219193A1;0202;496605\",\"rsmi\":\"C[O:21][C:19]([CH2:18][c:17]1[cH:16][cH:15][c:14]2[c:23]([cH:22]1)[CH2:24][N:11]([CH2:10][CH2:9][CH2:8][N:7]([c:6]1[n:5][cH:4][c:3]([CH2:2][CH3:1])[cH:38][n:37]1)[CH2:25][c:26]1[cH:27][cH:28][c:29]([O:30][C:31]([F:32])([F:33])[F:34])[cH:35][cH:36]1)[CH2:12][CH2:13]2)=[O:20]>C1CCOC1.CO.[Li+].O>[CH3:1][CH2:2][c:3]1[cH:4][n:5][c:6]([N:7]([CH2:8][CH2:9][CH2:10][N:11]2[CH2:12][CH2:13][c:14]3[cH:15][cH:16][c:17]([CH2:18][C:19](=[O:20])[OH:21])[cH:22][c:23]3[CH2:24]2)[CH2:25][c:26]2[cH:27][cH:28][c:29]([O:30][C:31]([F:32])([F:33])[F:34])[cH:35][cH:36]2)[n:37][cH:38]1\"}",
"molecule": {
"id": "ulxzeixwgun9en2he5308rh4",
"inchikey": "PZKVTXQVHFUGAW-UHFFFAOYSA-N",
"smiles": "CCc1cnc(N(CCCN2CCc3ccc(CC(=O)O)cc3C2)Cc2ccc(OC(F)(F)F)cc2)nc1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070219193A1;0201;496604\",\"rsmi\":\"O=[CH:10][CH2:9][CH2:8][N:7]([c:6]1[n:5][cH:4][c:3]([CH2:2][CH3:1])[cH:39][n:38]1)[CH2:26][c:27]1[cH:28][cH:29][c:30]([O:31][C:32]([F:33])([F:34])[F:35])[cH:36][cH:37]1.[NH:11]1[CH2:12][CH2:13][c:14]2[cH:15][cH:16][c:17]([CH2:18][C:19](=[O:20])[O:21][CH3:22])[cH:23][c:24]2[CH2:25]1>CO.COC(OC)OC.B.[Na+]>[CH3:1][CH2:2][c:3]1[cH:4][n:5][c:6]([N:7]([CH2:8][CH2:9][CH2:10][N:11]2[CH2:12][CH2:13][c:14]3[cH:15][cH:16][c:17]([CH2:18][C:19](=[O:20])[O:21][CH3:22])[cH:23][c:24]3[CH2:25]2)[CH2:26][c:27]2[cH:28][cH:29][c:30]([O:31][C:32]([F:33])([F:34])[F:35])[cH:36][cH:37]2)[n:38][cH:39]1\"}",
"molecule": {
"id": "bnguikz8c1njxqqlrfabj3pj",
"inchikey": "QMCUKSUMSYQTFN-UHFFFAOYSA-N",
"smiles": "CCc1cnc(N(CCCN2CCc3ccc(CC(=O)OC)cc3C2)Cc2ccc(OC(F)(F)F)cc2)nc1"
},
"children": [
{
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"parentId": "cmisc07yi01l05iddho0zisxc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070219193A1;0200;496603\",\"rsmi\":\"[CH3:1][CH2:2][c:3]1[cH:4][n:5][c:6]([N:7]([CH2:8][CH2:9][CH2:10][OH:11])[CH2:12][c:13]2[cH:14][cH:15][c:16]([O:17][C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]2)[n:24][cH:25]1>CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.ClCCl>[CH3:1][CH2:2][c:3]1[cH:4][n:5][c:6]([N:7]([CH2:8][CH2:9][CH:10]=[O:11])[CH2:12][c:13]2[cH:14][cH:15][c:16]([O:17][C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]2)[n:24][cH:25]1\"}",
"molecule": {
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"inchikey": "BRWFWVULAGIBBN-UHFFFAOYSA-N",
"smiles": "CCc1cnc(N(CCC=O)Cc2ccc(OC(F)(F)F)cc2)nc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20070219193A1;0199;496602\",\"rsmi\":\"Cl[c:6]1[n:5][cH:4][c:3]([CH2:2][CH3:1])[cH:25][n:24]1.[NH:7]([CH2:8][CH2:9][CH2:10][OH:11])[CH2:12][c:13]1[cH:14][cH:15][c:16]([O:17][C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]1>CCOC(C)=O.CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][c:3]1[cH:4][n:5][c:6]([N:7]([CH2:8][CH2:9][CH2:10][OH:11])[CH2:12][c:13]2[cH:14][cH:15][c:16]([O:17][C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]2)[n:24][cH:25]1\"}",
"molecule": {
"id": "gv91ki2ukwteek1y9ujgfkft",
"inchikey": "KGZMZVDCLYOXSA-UHFFFAOYSA-N",
"smiles": "CCc1cnc(N(CCCO)Cc2ccc(OC(F)(F)F)cc2)nc1"
},
"children": [
{
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"molecule": {
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"smiles": "CCc1cnc(Cl)nc1"
},
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},
{
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"molecule": {
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"smiles": "OCCCNCc1ccc(OC(F)(F)F)cc1"
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}
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}
]
},
{
"id": "cmisc07yi01l25iddkftpekj1",
"routeId": "cmisc07yh01ky5iddpe4fja2r",
"moleculeId": "wrsdhi2u523uap3m4c5is8gt",
"parentId": "cmisc07yi01l05iddho0zisxc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070219193A1;0197;496601\",\"rsmi\":\"O=C(C(F)(F)F)[N:12]1[CH2:11][CH2:10][c:9]2[cH:8][cH:7][c:6]([CH2:5][C:3]([O:2][CH3:1])=[O:4])[cH:15][c:14]2[CH2:13]1>CO.B.[Na+]>[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][cH:8][c:9]2[c:14]([cH:15]1)[CH2:13][NH:12][CH2:11][CH2:10]2\"}",
"molecule": {
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"inchikey": "SBWHIZQSENZAMH-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1ccc2c(c1)CNCC2"
},
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"molecule": {
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"smiles": "COC(=O)Cc1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2"
},
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}
]
}
]
}
]
}
}