Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(c1ccc(-c2ccc3cccnc3c2)cc1)N1CCC2(CC1)CN(C1CC1)C(=O)CO2
InChiKey
BQDYVCDTTGKUHT-UHFFFAOYSA-N
Route Content Hash
e269f58bf0a1cd5259d5499e4e279a0b88652d15528c7b6a29b833aaa366c85a
Route Signature
7c6c0b270670baa6f3ae18d9d39dc973181cac494fc498a3aaaee3ec7fb9b9e8
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07uq016i5iddi0hpsezn",
"signature": "7c6c0b270670baa6f3ae18d9d39dc973181cac494fc498a3aaaee3ec7fb9b9e8",
"contentHash": "e269f58bf0a1cd5259d5499e4e279a0b88652d15528c7b6a29b833aaa366c85a",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07uq016h5iddkxh8cgcm",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00982",
"moleculeId": "m1wbq28ih0z8ay6p2j5b0m2p",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "m1wbq28ih0z8ay6p2j5b0m2p",
"inchikey": "BQDYVCDTTGKUHT-UHFFFAOYSA-N",
"smiles": "CC(c1ccc(-c2ccc3cccnc3c2)cc1)N1CCC2(CC1)CN(C1CC1)C(=O)CO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "m1wbq28ih0z8ay6p2j5b0m2p",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140194415A1;0326;1548587\",\"rsmi\":\"Br[c:6]1[cH:5][cH:4][c:3]([CH:2]([CH3:1])[N:19]2[CH2:20][CH2:21][C:22]3([CH2:23][CH2:24]2)[CH2:25][N:26]([CH:27]2[CH2:28][CH2:29]2)[C:30](=[O:31])[CH2:32][O:33]3)[cH:18][cH:17]1.CC1(C)OB([c:7]2[cH:8][cH:9][c:10]3[cH:11][cH:12][cH:13][n:14][c:15]3[cH:16]2)OC1(C)C>C1COCCO1.ClCCl.Cl[Pd]Cl.O=C(O)O.[Fe+2].[K+].[K+]>[CH3:1][CH:2]([c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]3[cH:11][cH:12][cH:13][n:14][c:15]3[cH:16]2)[cH:17][cH:18]1)[N:19]1[CH2:20][CH2:21][C:22]2([CH2:23][CH2:24]1)[CH2:25][N:26]([CH:27]1[CH2:28][CH2:29]1)[C:30](=[O:31])[CH2:32][O:33]2\"}",
"molecule": {
"id": "m1wbq28ih0z8ay6p2j5b0m2p",
"inchikey": "BQDYVCDTTGKUHT-UHFFFAOYSA-N",
"smiles": "CC(c1ccc(-c2ccc3cccnc3c2)cc1)N1CCC2(CC1)CN(C1CC1)C(=O)CO2"
},
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{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20140194415A1;0325;1548586\",\"rsmi\":\"Br[CH:2]([CH3:1])[c:3]1[cH:4][cH:5][c:6]([Br:7])[cH:8][cH:9]1.[NH:10]1[CH2:11][CH2:12][C:13]2([CH2:14][CH2:15]1)[CH2:16][N:17]([CH:18]1[CH2:19][CH2:20]1)[C:21](=[O:22])[CH2:23][O:24]2>CN(C)C=O.Cl.O.O=C(O)O.[K+].[K+]>[CH3:1][CH:2]([c:3]1[cH:4][cH:5][c:6]([Br:7])[cH:8][cH:9]1)[N:10]1[CH2:11][CH2:12][C:13]2([CH2:14][CH2:15]1)[CH2:16][N:17]([CH:18]1[CH2:19][CH2:20]1)[C:21](=[O:22])[CH2:23][O:24]2\"}",
"molecule": {
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"inchikey": "PSZLTEGFIDFHAO-UHFFFAOYSA-N",
"smiles": "CC(c1ccc(Br)cc1)N1CCC2(CC1)CN(C1CC1)C(=O)CO2"
},
"children": [
{
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"metadata": "{\"ID\":\"US20140194415A1;0324;1548585\",\"rsmi\":\"BrP(Br)[Br:3].O[CH:2]([CH3:1])[c:4]1[cH:5][cH:6][c:7]([Br:8])[cH:9][cH:10]1>ClCCl>[CH3:1][CH:2]([Br:3])[c:4]1[cH:5][cH:6][c:7]([Br:8])[cH:9][cH:10]1\"}",
"molecule": {
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"smiles": "CC(Br)c1ccc(Br)cc1"
},
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{
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{
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"molecule": {
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"smiles": "CC(O)c1ccc(Br)cc1"
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{
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"molecule": {
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"smiles": "O=C1COC2(CCNCC2)CN1C1CC1"
},
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}
]
},
{
"id": "cmisc07ur016l5iddht900565",
"routeId": "cmisc07uq016i5iddi0hpsezn",
"moleculeId": "zyus2mlrl40razrxluuc2m21",
"parentId": "cmisc07uq016j5iddwe97vuqo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140194415A1;0296;1548573\",\"rsmi\":\"CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:17]([CH3:18])([CH3:19])[O:16]2)OC1(C)C.O=S(=O)(O[c:6]1[cH:7][cH:8][c:9]2[cH:10][cH:11][cH:12][n:13][c:14]2[cH:15]1)C(F)(F)F>C1COCCO1.CC(=O)O.CCOC(C)=O.ClCCl.Cl[Pd]Cl.[Fe+2].[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][cH:8][c:9]3[cH:10][cH:11][cH:12][n:13][c:14]3[cH:15]2)[O:16][C:17]1([CH3:18])[CH3:19]\"}",
"molecule": {
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"inchikey": "CIXVOEJAOCHQKS-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc3cccnc3c2)OC1(C)C"
},
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},
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{
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"metadata": "{\"ID\":\"US20140194415A1;0295;1548572\",\"rsmi\":\"O=S(=O)(O[S:2](=[O:1])(=[O:3])[C:15]([F:16])([F:17])[F:18])C(F)(F)F.[OH:4][c:5]1[cH:6][cH:7][c:8]2[cH:9][cH:10][cH:11][n:12][c:13]2[cH:14]1>ClCCl.c1ccncc1>[O:1]=[S:2](=[O:3])([O:4][c:5]1[cH:6][cH:7][c:8]2[cH:9][cH:10][cH:11][n:12][c:13]2[cH:14]1)[C:15]([F:16])([F:17])[F:18]\"}",
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{
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]
}
}