Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCn1nc(-c2cnccn2)cc1-c1cnc2[nH]c(-c3ccncc3C)cc2c1
InChiKey
YZTNDKMGURCHGM-UHFFFAOYSA-N
Route Content Hash
5f909b9170303a76f05433e2f49d5dee4ac0af99957c8400f69e725b4e807bb6
Route Signature
bc1c7baced0930a225f1389c52be5d483b0bd16bd0937ed6863164d43a71e6cc
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc08as02w35iddvc1wcmli",
"signature": "bc1c7baced0930a225f1389c52be5d483b0bd16bd0937ed6863164d43a71e6cc",
"contentHash": "5f909b9170303a76f05433e2f49d5dee4ac0af99957c8400f69e725b4e807bb6",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08as02w25iddowm1a952",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01385",
"moleculeId": "ohpzpprbkz846nxdk3e3t480",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ohpzpprbkz846nxdk3e3t480",
"inchikey": "YZTNDKMGURCHGM-UHFFFAOYSA-N",
"smiles": "CCn1nc(-c2cnccn2)cc1-c1cnc2[nH]c(-c3ccncc3C)cc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08at02w45iddquumfp0a",
"routeId": "cmisc08as02w35iddvc1wcmli",
"moleculeId": "ohpzpprbkz846nxdk3e3t480",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130158049A1;0242;1383389\",\"rsmi\":\"CC1(C)OB([c:14]2[cH:15][n:16][c:17]3[nH:18][c:19](-[c:20]4[c:21]([CH3:22])[cH:23][n:24][cH:25][cH:26]4)[cH:27][c:28]3[cH:29]2)OC1(C)C.O=S(=O)(O[c:13]1[n:3]([CH2:2][CH3:1])[n:4][c:5](-[c:6]2[n:7][cH:8][cH:9][n:10][cH:11]2)[cH:12]1)C(F)(F)F>C1COCCO1.Cl[Pd]Cl.O.O=C(O)O.[Fe+2].[K+].[K+]>[CH3:1][CH2:2][n:3]1[n:4][c:5](-[c:6]2[n:7][cH:8][cH:9][n:10][cH:11]2)[cH:12][c:13]1-[c:14]1[cH:15][n:16][c:17]2[nH:18][c:19](-[c:20]3[c:21]([CH3:22])[cH:23][n:24][cH:25][cH:26]3)[cH:27][c:28]2[cH:29]1\"}",
"molecule": {
"id": "ohpzpprbkz846nxdk3e3t480",
"inchikey": "YZTNDKMGURCHGM-UHFFFAOYSA-N",
"smiles": "CCn1nc(-c2cnccn2)cc1-c1cnc2[nH]c(-c3ccncc3C)cc2c1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20130158049A1;0176;1383355\",\"rsmi\":\"O=S(=O)(N(c1ccccc1)[S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21])C(F)(F)F.[CH3:1][CH2:2][n:3]1[n:4][c:5](-[c:6]2[n:7][cH:8][cH:9][n:10][cH:11]2)[cH:12][c:13]1[OH:14]>CN(C)C=O.[HH].[Na+]>[CH3:1][CH2:2][n:3]1[n:4][c:5](-[c:6]2[n:7][cH:8][cH:9][n:10][cH:11]2)[cH:12][c:13]1[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]\"}",
"molecule": {
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"inchikey": "NNGCGGMZCQOMDC-UHFFFAOYSA-N",
"smiles": "CCn1nc(-c2cnccn2)cc1OS(=O)(=O)C(F)(F)F"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"smiles": "CCn1nc(-c2cnccn2)cc1O"
},
"children": []
},
{
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"molecule": {
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"smiles": "O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F"
},
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}
]
},
{
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"metadata": "{\"ID\":\"US20130158049A1;0241;1383388\",\"rsmi\":\"Br[c:8]1[cH:7][c:6]2[cH:5][c:4](-[c:3]3[c:2]([CH3:1])[cH:25][n:24][cH:23][cH:22]3)[nH:21][c:20]2[n:19][cH:18]1.CC1(C)OB([B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)OC1(C)C>C1COCCO1.CC(=O)O.[K+]>[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][c:6]3[cH:7][c:8]([B:9]4[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]4)[cH:18][n:19][c:20]3[nH:21]2)[cH:22][cH:23][n:24][cH:25]1\"}",
"molecule": {
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"inchikey": "PKYARSFBOIQKTC-UHFFFAOYSA-N",
"smiles": "Cc1cnccc1-c1cc2cc(B3OC(C)(C)C(C)(C)O3)cnc2[nH]1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc08at02wa5iddzujvb9v0",
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"moleculeId": "umdykenzro6uqo2cron1i9m6",
"parentId": "cmisc08at02w65iddh52884gn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130158049A1;0240;1383387\",\"rsmi\":\"[CH3:1][c:2]1[c:3]([C:4]#[C:5][c:6]2[cH:7][c:8]([Br:9])[cH:10][n:11][c:12]2[NH2:13])[cH:14][cH:15][n:16][cH:17]1>CC(C)(C)O.CN1CCCC1=O.O.[K+]>[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][c:6]3[cH:7][c:8]([Br:9])[cH:10][n:11][c:12]3[nH:13]2)[cH:14][cH:15][n:16][cH:17]1\"}",
"molecule": {
"id": "umdykenzro6uqo2cron1i9m6",
"inchikey": "YYKZEYTVHBVOSU-UHFFFAOYSA-N",
"smiles": "Cc1cnccc1-c1cc2cc(Br)cnc2[nH]1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20130158049A1;0239;1383386\",\"rsmi\":\"I[c:6]1[cH:7][c:8]([Br:9])[cH:10][n:11][c:12]1[NH2:13].[CH3:1][c:2]1[c:3]([C:4]#[CH:5])[cH:14][cH:15][n:16][cH:17]1>CCN(CC)CC.CN(C)C=O.O.[Cu]I.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[c:3]([C:4]#[C:5][c:6]2[cH:7][c:8]([Br:9])[cH:10][n:11][c:12]2[NH2:13])[cH:14][cH:15][n:16][cH:17]1\"}",
"molecule": {
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"smiles": "Cc1cnccc1C#Cc1cc(Br)cnc1N"
},
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{
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"metadata": "{\"ID\":\"US20130158049A1;0238;1383385\",\"rsmi\":\"C[Si](C)(C)[C:1]#[C:2][c:3]1[c:4]([CH3:5])[cH:6][n:7][cH:8][cH:9]1>CCOCC.CO.O=C(O)O.[K+].[K+]>[CH:1]#[C:2][c:3]1[c:4]([CH3:5])[cH:6][n:7][cH:8][cH:9]1\"}",
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{
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}
]
}
}