Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cccc(-c2c(C#CCN3CCOCC3)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1
InChiKey
KANGAYGNSLILGN-UHFFFAOYSA-N
Route Signature
8571aaa9d7ea031f8a54da0da1ab199e1e626687a09c9399fd441ddce847165a
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_dc302c252eb46774627496ca",
"signature": "8571aaa9d7ea031f8a54da0da1ab199e1e626687a09c9399fd441ddce847165a",
"contentHash": "67d8e90336f615623f914a4c8f49955e6d244b23a5d80543fe99b7460175891a",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_1cac557a2ef40224edf0530a",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00438",
"moleculeId": "sa_00f2236898798ffe154ce34c",
"smiles": "COc1cccc(-c2c(C#CCN3CCOCC3)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_00f2236898798ffe154ce34c",
"inchikey": "KANGAYGNSLILGN-UHFFFAOYSA-N",
"smiles": "COc1cccc(-c2c(C#CCN3CCOCC3)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17925",
"routeId": "sa_dc302c252eb46774627496ca",
"moleculeId": "sa_00f2236898798ffe154ce34c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_00f2236898798ffe154ce34c",
"inchikey": "KANGAYGNSLILGN-UHFFFAOYSA-N",
"smiles": "COc1cccc(-c2c(C#CCN3CCOCC3)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1"
},
"smiles": "COc1cccc(-c2c(C#CCN3CCOCC3)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1",
"reactionStepId": "sa_52cd92ef8730b0d506390c89",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120252805A1;0477;1281026\",\"rsmi\":\"CS(=O)(=O)O[CH2:12][C:11]#[C:10][c:9]1[c:8](-[c:7]2[cH:6][cH:5][cH:4][c:3]([O:2][CH3:1])[cH:38]2)[c:37]2[c:20]([s:19]1)[n:21][c:22]([CH3:23])[cH:24][c:25]2[NH:26][S:27](=[O:28])(=[O:29])[c:30]1[cH:31][c:32]([Cl:33])[cH:34][cH:35][cH:36]1.[NH:13]1[CH2:14][CH2:15][O:16][CH2:17][CH2:18]1>C1CCOC1>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7](-[c:8]2[c:9]([C:10]#[C:11][CH2:12][N:13]3[CH2:14][CH2:15][O:16][CH2:17][CH2:18]3)[s:19][c:20]3[n:21][c:22]([CH3:23])[cH:24][c:25]([NH:26][S:27](=[O:28])(=[O:29])[c:30]4[cH:31][c:32]([Cl:33])[cH:34][cH:35][cH:36]4)[c:37]23)[cH:38]1\"},\"mapped_reaction_smiles\":\"CS(=O)(=O)O[CH2:12][C:11]#[C:10][c:9]1[c:8](-[c:7]2[cH:6][cH:5][cH:4][c:3]([O:2][CH3:1])[cH:38]2)[c:37]2[c:20]([s:19]1)[n:21][c:22]([CH3:23])[cH:24][c:25]2[NH:26][S:27](=[O:28])(=[O:29])[c:30]1[cH:31][c:32]([Cl:33])[cH:34][cH:35][cH:36]1.[NH:13]1[CH2:14][CH2:15][O:16][CH2:17][CH2:18]1>C1CCOC1>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7](-[c:8]2[c:9]([C:10]#[C:11][CH2:12][N:13]3[CH2:14][CH2:15][O:16][CH2:17][CH2:18]3)[s:19][c:20]3[n:21][c:22]([CH3:23])[cH:24][c:25]([NH:26][S:27](=[O:28])(=[O:29])[c:30]4[cH:31][c:32]([Cl:33])[cH:34][cH:35][cH:36]4)[c:37]23)[cH:38]1\"}",
"reactionStep": {
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"reactionHash": "89bdc4673750600d22bde3a9aef72726078cfd0b9beaa48d0a7a3ea6dc4af624"
},
"children": [
{
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"routeId": "sa_dc302c252eb46774627496ca",
"moleculeId": "sa_6c36a17dbb9f036fa99dad4d",
"parentId": "17925",
"isLeaf": false,
"molecule": {
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"inchikey": "MGLPVWPVRVKUSW-UHFFFAOYSA-N",
"smiles": "COc1cccc(-c2c(C#CCOS(C)(=O)=O)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1"
},
"smiles": "COc1cccc(-c2c(C#CCOS(C)(=O)=O)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1",
"reactionStepId": "sa_58ac2ebac56f73fea303a5dc",
"template": null,
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"reactionStep": {
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"reactionHash": "a17910d0b1cc5dfbb723eda2090784cc5adc33a74403c39b3f09fe1173d83109"
},
"children": [
{
"id": "17927",
"routeId": "sa_dc302c252eb46774627496ca",
"moleculeId": "sa_d2a31ea58046b00856f61ca5",
"parentId": "17926",
"isLeaf": true,
"molecule": {
"id": "sa_d2a31ea58046b00856f61ca5",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"smiles": "CS(=O)(=O)Cl",
"reactionStepId": null,
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},
{
"id": "17928",
"routeId": "sa_dc302c252eb46774627496ca",
"moleculeId": "sa_f673b44e2c9ada4e95acb8e0",
"parentId": "17926",
"isLeaf": false,
"molecule": {
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"inchikey": "RESJNGMUQQCAEB-UHFFFAOYSA-N",
"smiles": "COc1cccc(-c2c(C#CCO)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1"
},
"smiles": "COc1cccc(-c2c(C#CCO)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1",
"reactionStepId": "sa_4124c4cfa0327c0cf8ea3e89",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120252805A1;0475;1281025\",\"rsmi\":\"Br[c:9]1[c:8](-[c:7]2[cH:6][cH:5][cH:4][c:3]([O:2][CH3:1])[cH:33]2)[c:32]2[c:15]([s:14]1)[n:16][c:17]([CH3:18])[cH:19][c:20]2[NH:21][S:22](=[O:23])(=[O:24])[c:25]1[cH:26][c:27]([Cl:28])[cH:29][cH:30][cH:31]1.[CH:10]#[C:11][CH2:12][OH:13]>C1CCOC1.CCN(CC)CC.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7](-[c:8]2[c:9]([C:10]#[C:11][CH2:12][OH:13])[s:14][c:15]3[n:16][c:17]([CH3:18])[cH:19][c:20]([NH:21][S:22](=[O:23])(=[O:24])[c:25]4[cH:26][c:27]([Cl:28])[cH:29][cH:30][cH:31]4)[c:32]23)[cH:33]1\"},\"mapped_reaction_smiles\":\"Br[c:9]1[c:8](-[c:7]2[cH:6][cH:5][cH:4][c:3]([O:2][CH3:1])[cH:33]2)[c:32]2[c:15]([s:14]1)[n:16][c:17]([CH3:18])[cH:19][c:20]2[NH:21][S:22](=[O:23])(=[O:24])[c:25]1[cH:26][c:27]([Cl:28])[cH:29][cH:30][cH:31]1.[CH:10]#[C:11][CH2:12][OH:13]>C1CCOC1.CCN(CC)CC.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7](-[c:8]2[c:9]([C:10]#[C:11][CH2:12][OH:13])[s:14][c:15]3[n:16][c:17]([CH3:18])[cH:19][c:20]([NH:21][S:22](=[O:23])(=[O:24])[c:25]4[cH:26][c:27]([Cl:28])[cH:29][cH:30][cH:31]4)[c:32]23)[cH:33]1\"}",
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"children": [
{
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"molecule": {
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"smiles": "C#CCO"
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{
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"molecule": {
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"smiles": "COc1cccc(-c2c(Br)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1"
},
"smiles": "COc1cccc(-c2c(Br)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1",
"reactionStepId": "sa_3a585ab30390dcef86860b70",
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"metadata": "{\"annotations\":{\"ID\":\"US20120252805A1;0369;1280984\",\"rsmi\":\"Cl[S:19](=[O:20])(=[O:21])[c:22]1[cH:23][c:24]([Cl:25])[cH:26][cH:27][cH:28]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7](-[c:8]2[c:9]([Br:10])[s:11][c:12]3[n:13][c:14]([CH3:15])[cH:16][c:17]([NH2:18])[c:29]23)[cH:30]1>C1CCOC1.CC(C)(C)O.Cl.N.[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7](-[c:8]2[c:9]([Br:10])[s:11][c:12]3[n:13][c:14]([CH3:15])[cH:16][c:17]([NH:18][S:19](=[O:20])(=[O:21])[c:22]4[cH:23][c:24]([Cl:25])[cH:26][cH:27][cH:28]4)[c:29]23)[cH:30]1\"},\"mapped_reaction_smiles\":\"Cl[S:19](=[O:20])(=[O:21])[c:22]1[cH:23][c:24]([Cl:25])[cH:26][cH:27][cH:28]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7](-[c:8]2[c:9]([Br:10])[s:11][c:12]3[n:13][c:14]([CH3:15])[cH:16][c:17]([NH2:18])[c:29]23)[cH:30]1>C1CCOC1.CC(C)(C)O.Cl.N.[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7](-[c:8]2[c:9]([Br:10])[s:11][c:12]3[n:13][c:14]([CH3:15])[cH:16][c:17]([NH:18][S:19](=[O:20])(=[O:21])[c:22]4[cH:23][c:24]([Cl:25])[cH:26][cH:27][cH:28]4)[c:29]23)[cH:30]1\"}",
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