Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)Cc1cc(CNS(=O)(=O)Cc2ccc3ccccc3c2)nn1-c1ccc(F)cc1
InChiKey
MKKPPSRXVSHTNH-UHFFFAOYSA-N
Route Content Hash
320e05cf2671808255fc1549192c9ab20fae70f59fe4fc5416b3206e74ee1f0b
Route Signature
7cbb06a4410610c077b064b6ffa8ba16c7c31952ed8d67076fee0dfdbcc5b8c7
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": "cmisc082a01yu5iddahtafoz1",
"signature": "7cbb06a4410610c077b064b6ffa8ba16c7c31952ed8d67076fee0dfdbcc5b8c7",
"contentHash": "320e05cf2671808255fc1549192c9ab20fae70f59fe4fc5416b3206e74ee1f0b",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc082a01yt5iddo4t6f7os",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02686",
"moleculeId": "evddi3xee2fc3ikh4dl4pfg3",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "evddi3xee2fc3ikh4dl4pfg3",
"inchikey": "MKKPPSRXVSHTNH-UHFFFAOYSA-N",
"smiles": "CC(C)Cc1cc(CNS(=O)(=O)Cc2ccc3ccccc3c2)nn1-c1ccc(F)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc082a01yv5iddfmtjv2ub",
"routeId": "cmisc082a01yu5iddahtafoz1",
"moleculeId": "evddi3xee2fc3ikh4dl4pfg3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150329533A1;0275;1786010\",\"rsmi\":\"Cl[S:10](=[O:11])(=[O:12])[CH2:13][c:14]1[cH:15][c:16]2[cH:17][cH:18][cH:19][cH:20][c:21]2[cH:22][cH:23]1.[CH3:1][CH:2]([CH3:3])[CH2:4][c:5]1[cH:6][c:7]([CH2:8][NH2:9])[n:24][n:25]1-[c:26]1[cH:27][cH:28][c:29]([F:30])[cH:31][cH:32]1>CCN(CC)CC.ClCCl>[CH3:1][CH:2]([CH3:3])[CH2:4][c:5]1[cH:6][c:7]([CH2:8][NH:9][S:10](=[O:11])(=[O:12])[CH2:13][c:14]2[cH:15][c:16]3[cH:17][cH:18][cH:19][cH:20][c:21]3[cH:22][cH:23]2)[n:24][n:25]1-[c:26]1[cH:27][cH:28][c:29]([F:30])[cH:31][cH:32]1\"}",
"molecule": {
"id": "evddi3xee2fc3ikh4dl4pfg3",
"inchikey": "MKKPPSRXVSHTNH-UHFFFAOYSA-N",
"smiles": "CC(C)Cc1cc(CNS(=O)(=O)Cc2ccc3ccccc3c2)nn1-c1ccc(F)cc1"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150329533A1;0213;1785980\",\"rsmi\":\"O[N:9]=[CH:8][c:7]1[cH:6][c:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[n:11](-[c:12]2[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]2)[n:10]1>C1CCOC1.CCCCCC.CCOC(C)=O.CCOCC.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][CH:2]([CH3:3])[CH2:4][c:5]1[cH:6][c:7]([CH2:8][NH2:9])[n:10][n:11]1-[c:12]1[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]1\"}",
"molecule": {
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"inchikey": "OCNACWDOOBMKKG-UHFFFAOYSA-N",
"smiles": "CC(C)Cc1cc(CN)nn1-c1ccc(F)cc1"
},
"children": [
{
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"moleculeId": "uh21svkvidfv1vjdecgrd0lw",
"parentId": "cmisc082b01yw5idd2fo7kgyz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150329533A1;0211;1785979\",\"rsmi\":\"O=[CH:8][c:7]1[cH:6][c:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[n:12](-[c:13]2[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]2)[n:11]1.[NH2:9][OH:10]>CCN(CC)CC.Cl.ClCCl>[CH3:1][CH:2]([CH3:3])[CH2:4][c:5]1[cH:6][c:7]([CH:8]=[N:9][OH:10])[n:11][n:12]1-[c:13]1[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]1\"}",
"molecule": {
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"inchikey": "SJXYVLKZLQWFPM-UHFFFAOYSA-N",
"smiles": "CC(C)Cc1cc(C=NO)nn1-c1ccc(F)cc1"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US20150329533A1;0196;1785972\",\"rsmi\":\"CCO[C:8]([c:7]1[cH:6][c:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[n:11](-[c:12]2[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]2)[n:10]1)=[O:9]>CC(C)C[Al+]CC(C)C.CO.Cl.ClCCl.O.[HH]>[CH3:1][CH:2]([CH3:3])[CH2:4][c:5]1[cH:6][c:7]([CH:8]=[O:9])[n:10][n:11]1-[c:12]1[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "br48fr0ur3ze3adp8dyeixc2",
"inchikey": "MLMABFZDMQPCLP-UHFFFAOYSA-N",
"smiles": "CC(C)Cc1cc(C=O)nn1-c1ccc(F)cc1"
},
"children": [
{
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"parentId": "cmisc082b01z15idd88m1m0q0",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "q6ay4bctvhaabcanpfruvci8",
"inchikey": "NBYWJMLRRVXOSS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(CC(C)C)n(-c2ccc(F)cc2)n1"
},
"children": []
}
]
},
{
"id": "cmisc082b01z25iddetcnyyqr",
"routeId": "cmisc082a01yu5iddahtafoz1",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc082b01yy5idd2ov4wgm5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
]
},
{
"id": "cmisc082b01yx5iddezwoc3f1",
"routeId": "cmisc082a01yu5iddahtafoz1",
"moleculeId": "r3q07jy31cawenuhrbi8pq6p",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150329533A1;0263;1786004\",\"rsmi\":\"O=S(Cl)[Cl:4].O[S:2](=[O:1])(=[O:3])[CH2:5][c:6]1[cH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]2[cH:14][cH:15]1>CCCCCC.CCOC(C)=O.CN(C)C=O.ClCCl.[Na+]>[O:1]=[S:2](=[O:3])([Cl:4])[CH2:5][c:6]1[cH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]2[cH:14][cH:15]1\"}",
"molecule": {
"id": "r3q07jy31cawenuhrbi8pq6p",
"inchikey": "PJHVZZODQMXUDU-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)Cc1ccc2ccccc2c1"
},
"children": [
{
"id": "cmisc082b01yz5iddim9sfk38",
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"parentId": "cmisc082b01yx5iddezwoc3f1",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "IHYQMTYKGRHILX-UHFFFAOYSA-N",
"smiles": "O=S(=O)(O)Cc1ccc2ccccc2c1"
},
"children": []
},
{
"id": "cmisc082b01z05iddso525zlt",
"routeId": "cmisc082a01yu5iddahtafoz1",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc082b01yx5iddezwoc3f1",
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"reactionHash": null,
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"molecule": {
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"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
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}
]
}
]
}
}