Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)CCCCc1cc2cc(-c3noc(C4Cc5ccccc5C4)n3)ccc2c(=O)n1-c1ccc(F)cc1
InChiKey
ROIUGQOYUCEWEW-UHFFFAOYSA-N
Route Content Hash
b4931a12fb9882da622d1dbf16fc87c3bb816cbbeb35c9e1bf9136695e89a74e
Route Signature
6e17f6b167c54066673235e7acbc66e36722413ff687d17b9e88192da2fa7199
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b1w04g87qdd402mj3qc",
"signature": "6e17f6b167c54066673235e7acbc66e36722413ff687d17b9e88192da2fa7199",
"contentHash": "b4931a12fb9882da622d1dbf16fc87c3bb816cbbeb35c9e1bf9136695e89a74e",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b1w04g77qdd1fm4v9pq",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00584",
"moleculeId": "tmgx0ajdsviuqgkkyjrvu19l",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tmgx0ajdsviuqgkkyjrvu19l",
"inchikey": "ROIUGQOYUCEWEW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CCCCc1cc2cc(-c3noc(C4Cc5ccccc5C4)n3)ccc2c(=O)n1-c1ccc(F)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b1x04g97qddga3ymkk3",
"routeId": "cmisc0b1w04g87qdd402mj3qc",
"moleculeId": "tmgx0ajdsviuqgkkyjrvu19l",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150353498A1;0342;1798023\",\"rsmi\":\"O=[C:20](O)[CH:21]1[CH2:22][c:23]2[cH:24][cH:25][cH:26][cH:27][c:28]2[CH2:29]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([C:17](=[N:18][OH:19])[NH2:30])[cH:31][cH:32][c:33]2[c:34](=[O:35])[n:36]1-[c:37]1[cH:38][cH:39][c:40]([F:41])[cH:42][cH:43]1>CN(C)C=O.O=C(n1ccnc1)n1ccnc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16](-[c:17]3[n:18][o:19][c:20]([CH:21]4[CH2:22][c:23]5[cH:24][cH:25][cH:26][cH:27][c:28]5[CH2:29]4)[n:30]3)[cH:31][cH:32][c:33]2[c:34](=[O:35])[n:36]1-[c:37]1[cH:38][cH:39][c:40]([F:41])[cH:42][cH:43]1\"}",
"molecule": {
"id": "tmgx0ajdsviuqgkkyjrvu19l",
"inchikey": "ROIUGQOYUCEWEW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CCCCc1cc2cc(-c3noc(C4Cc5ccccc5C4)n3)ccc2c(=O)n1-c1ccc(F)cc1"
},
"children": [
{
"id": "cmisc0b1x04ga7qddvf8l37pc",
"routeId": "cmisc0b1w04g87qdd402mj3qc",
"moleculeId": "vnhk130uud3v0j4rqnxz9n39",
"parentId": "cmisc0b1x04g97qddga3ymkk3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150353498A1;0340;1798022\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([C:17]#[N:18])[cH:21][cH:22][c:23]2[c:24](=[O:25])[n:26]1-[c:27]1[cH:28][cH:29][c:30]([F:31])[cH:32][cH:33]1.[NH2:19][OH:20]>CO.Cl.ClCCl.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([C:17]([NH2:18])=[N:19][OH:20])[cH:21][cH:22][c:23]2[c:24](=[O:25])[n:26]1-[c:27]1[cH:28][cH:29][c:30]([F:31])[cH:32][cH:33]1\"}",
"molecule": {
"id": "vnhk130uud3v0j4rqnxz9n39",
"inchikey": "MHULOEDNKUSUKL-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CCCCc1cc2cc(C(N)=NO)ccc2c(=O)n1-c1ccc(F)cc1"
},
"children": [
{
"id": "cmisc0b1x04gc7qddlsfge8wv",
"routeId": "cmisc0b1w04g87qdd402mj3qc",
"moleculeId": "oobl919693mrm5byr2vn1ogj",
"parentId": "cmisc0b1x04ga7qddvf8l37pc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150353498A1;0338;1798021\",\"rsmi\":\"O[N:18]=[CH:17][c:16]1[cH:15][c:14]2[cH:13][c:12]([CH2:11][CH2:10][CH2:9][CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[n:24](-[c:25]3[cH:26][cH:27][c:28]([F:29])[cH:30][cH:31]3)[c:22](=[O:23])[c:21]2[cH:20][cH:19]1>CCOC(C)=O.Cc1ccccc1.ClCCCl.O=C(C(=O)n1ccnc1)n1ccnc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([C:17]#[N:18])[cH:19][cH:20][c:21]2[c:22](=[O:23])[n:24]1-[c:25]1[cH:26][cH:27][c:28]([F:29])[cH:30][cH:31]1\"}",
"molecule": {
"id": "oobl919693mrm5byr2vn1ogj",
"inchikey": "CYWDIYMHFBFANW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CCCCc1cc2cc(C#N)ccc2c(=O)n1-c1ccc(F)cc1"
},
"children": [
{
"id": "cmisc0b1x04ge7qddhl7j7j1k",
"routeId": "cmisc0b1w04g87qdd402mj3qc",
"moleculeId": "gycm4olddesdkpmdhrva7jkh",
"parentId": "cmisc0b1x04gc7qddlsfge8wv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150353498A1;0328;1798017\",\"rsmi\":\"O=[CH:17][c:16]1[cH:15][c:14]2[cH:13][c:12]([CH2:11][CH2:10][CH2:9][CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[n:25](-[c:26]3[cH:27][cH:28][c:29]([F:30])[cH:31][cH:32]3)[c:23](=[O:24])[c:22]2[cH:21][cH:20]1.[NH2:18][OH:19]>CC(=O)O.CCO.Cl.ClCCl.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([CH:17]=[N:18][OH:19])[cH:20][cH:21][c:22]2[c:23](=[O:24])[n:25]1-[c:26]1[cH:27][cH:28][c:29]([F:30])[cH:31][cH:32]1\"}",
"molecule": {
"id": "gycm4olddesdkpmdhrva7jkh",
"inchikey": "XHMVEFJBQOXKRI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CCCCc1cc2cc(C=NO)ccc2c(=O)n1-c1ccc(F)cc1"
},
"children": [
{
"id": "cmisc0b1y04gf7qdd5rml07iv",
"routeId": "cmisc0b1w04g87qdd402mj3qc",
"moleculeId": "brxmpoahgwgipu6bmmddf162",
"parentId": "cmisc0b1x04ge7qddhl7j7j1k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150353498A1;0326;1798016\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([CH2:17][OH:18])[cH:19][cH:20][c:21]2[c:22](=[O:23])[n:24]1-[c:25]1[cH:26][cH:27][c:28]([F:29])[cH:30][cH:31]1>CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.ClCCl.O=S(O)(O)=S.[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([CH:17]=[O:18])[cH:19][cH:20][c:21]2[c:22](=[O:23])[n:24]1-[c:25]1[cH:26][cH:27][c:28]([F:29])[cH:30][cH:31]1\"}",
"molecule": {
"id": "brxmpoahgwgipu6bmmddf162",
"inchikey": "FDXPNIZCGTTXOR-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CCCCc1cc2cc(C=O)ccc2c(=O)n1-c1ccc(F)cc1"
},
"children": [
{
"id": "cmisc0b1y04gh7qddlam83qbj",
"routeId": "cmisc0b1w04g87qdd402mj3qc",
"moleculeId": "o48i7fhx5kjuia6p8ipsip8r",
"parentId": "cmisc0b1y04gf7qdd5rml07iv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150353498A1;0324;1798015\",\"rsmi\":\"O=[C:17]([c:16]1[cH:15][c:14]2[cH:13][c:12]([CH2:11][CH2:10][CH2:9][CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[n:24](-[c:25]3[cH:26][cH:27][c:28]([F:29])[cH:30][cH:31]3)[c:22](=[O:23])[c:21]2[cH:20][cH:19]1)[OH:18]>CC(C)COC(=O)Cl.CCN(C(C)C)C(C)C.CO.ClCCl.B.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([CH2:17][OH:18])[cH:19][cH:20][c:21]2[c:22](=[O:23])[n:24]1-[c:25]1[cH:26][cH:27][c:28]([F:29])[cH:30][cH:31]1\"}",
"molecule": {
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"inchikey": "QRSLAYWQCXPZSF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CCCCc1cc2cc(CO)ccc2c(=O)n1-c1ccc(F)cc1"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US20150353498A1;0316;1798012\",\"rsmi\":\"C[O:19][C:17]([c:16]1[cH:15][c:14]2[cH:13][c:12]([CH2:11][CH2:10][CH2:9][CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[n:25](-[c:26]3[cH:27][cH:28][c:29]([F:30])[cH:31][cH:32]3)[c:23](=[O:24])[c:22]2[cH:21][cH:20]1)=[O:18]>C1CCOC1.CCOCC.CO.O.O.[Li]O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([C:17](=[O:18])[OH:19])[cH:20][cH:21][c:22]2[c:23](=[O:24])[n:25]1-[c:26]1[cH:27][cH:28][c:29]([F:30])[cH:31][cH:32]1\"}",
"molecule": {
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"smiles": "CC(C)(C)OC(=O)CCCCc1cc2cc(C(=O)O)ccc2c(=O)n1-c1ccc(F)cc1"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "KHFNHZDVNFXIDM-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(CCCCC(=O)OC(C)(C)C)cc2c1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0b1y04gg7qddssb1xd09",
"routeId": "cmisc0b1w04g87qdd402mj3qc",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc0b1x04ge7qddhl7j7j1k",
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"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"smiles": "NO"
},
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}
]
}
]
},
{
"id": "cmisc0b1x04gd7qddx8pc1qx1",
"routeId": "cmisc0b1w04g87qdd402mj3qc",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc0b1x04ga7qddvf8l37pc",
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"molecule": {
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"smiles": "NO"
},
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}
]
},
{
"id": "cmisc0b1x04gb7qddwsvao6xe",
"routeId": "cmisc0b1w04g87qdd402mj3qc",
"moleculeId": "gh6r90y23vukboylz9ask9vl",
"parentId": "cmisc0b1x04g97qddga3ymkk3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "XUDCMQBOWOLYCF-UHFFFAOYSA-N",
"smiles": "O=C(O)C1Cc2ccccc2C1"
},
"children": []
}
]
}
}