Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCc1nnc(OC[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2OC)cc1-c1ccc(OC2CCCCC2)cc1
InChiKey
SLZOSHAUNMMJFD-OUTSHDOLSA-N
Route Content Hash
0f1e1b456d89beca73c677e705c56b43216aa786b32b62fb5cac5dc128f24fea
Route Signature
4b79690a39cbeebebe8ef475ec3e741430ae880d2adb78b86d0045da175dbe1d
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": "cmisc083a022r5iddnqijqlyc",
"signature": "4b79690a39cbeebebe8ef475ec3e741430ae880d2adb78b86d0045da175dbe1d",
"contentHash": "0f1e1b456d89beca73c677e705c56b43216aa786b32b62fb5cac5dc128f24fea",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc083a022q5iddl9vyy36o",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06431",
"moleculeId": "wci6208pufky3jgrb2yidxp6",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "wci6208pufky3jgrb2yidxp6",
"inchikey": "SLZOSHAUNMMJFD-OUTSHDOLSA-N",
"smiles": "CCCCc1nnc(OC[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2OC)cc1-c1ccc(OC2CCCCC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc083b022s5iddxmnzgty3",
"routeId": "cmisc083a022r5iddnqijqlyc",
"moleculeId": "wci6208pufky3jgrb2yidxp6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110230458A1;0499;1106462\",\"rsmi\":\"I[CH3:38].[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([O:11][CH:12]3[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]3)[cH:18][cH:19]2)[cH:20][c:21]([O:22][CH2:23][C@@H:24]2[CH2:25][N:26]([C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33])[CH2:34][CH2:35][C@@H:36]2[OH:37])[n:39][n:40]1>CCOC(C)=O.CN(C)C=O.[HH].[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([O:11][CH:12]3[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]3)[cH:18][cH:19]2)[cH:20][c:21]([O:22][CH2:23][C@@H:24]2[CH2:25][N:26]([C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33])[CH2:34][CH2:35][C@@H:36]2[O:37][CH3:38])[n:39][n:40]1\"}",
"molecule": {
"id": "wci6208pufky3jgrb2yidxp6",
"inchikey": "SLZOSHAUNMMJFD-OUTSHDOLSA-N",
"smiles": "CCCCc1nnc(OC[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2OC)cc1-c1ccc(OC2CCCCC2)cc1"
},
"children": [
{
"id": "cmisc083b022t5iddbjep8ijn",
"routeId": "cmisc083a022r5iddnqijqlyc",
"moleculeId": "kfiiecv2y7xbtbpyie2jdlvh",
"parentId": "cmisc083b022s5iddxmnzgty3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110230458A1;0496;1106459\",\"rsmi\":\"COC[O:37][C@@H:36]1[C@H:24]([CH2:23][O:22][c:21]2[cH:20][c:6](-[c:7]3[cH:8][cH:9][c:10]([O:11][CH:12]4[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]4)[cH:18][cH:19]3)[c:5]([CH2:4][CH2:3][CH2:2][CH3:1])[n:39][n:38]2)[CH2:25][N:26]([C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33])[CH2:34][CH2:35]1>C1COCCO1.CO.Cl.ClCCl>[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([O:11][CH:12]3[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]3)[cH:18][cH:19]2)[cH:20][c:21]([O:22][CH2:23][C@@H:24]2[CH2:25][N:26]([C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33])[CH2:34][CH2:35][C@@H:36]2[OH:37])[n:38][n:39]1\"}",
"molecule": {
"id": "kfiiecv2y7xbtbpyie2jdlvh",
"inchikey": "MUXKSANAZXVFDA-FIPFOOKPSA-N",
"smiles": "CCCCc1nnc(OC[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2O)cc1-c1ccc(OC2CCCCC2)cc1"
},
"children": [
{
"id": "cmisc083c022v5idd6odftpev",
"routeId": "cmisc083a022r5iddnqijqlyc",
"moleculeId": "eceehzlsddldjn4jn5kxfy5c",
"parentId": "cmisc083b022t5iddbjep8ijn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110230458A1;0495;1106458\",\"rsmi\":\"Cl[c:21]1[cH:20][c:6](-[c:7]2[cH:8][cH:9][c:10]([O:11][CH:12]3[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]3)[cH:18][cH:19]2)[c:5]([CH2:4][CH2:3][CH2:2][CH3:1])[n:42][n:41]1.[OH:22][CH2:23][C@@H:24]1[CH2:25][N:26]([C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33])[CH2:34][CH2:35][C@@H:36]1[O:37][CH2:38][O:39][CH3:40]>C1CCOC1.CCOC(C)=O.CO.[HH].[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([O:11][CH:12]3[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]3)[cH:18][cH:19]2)[cH:20][c:21]([O:22][CH2:23][C@@H:24]2[CH2:25][N:26]([C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33])[CH2:34][CH2:35][C@@H:36]2[O:37][CH2:38][O:39][CH3:40])[n:41][n:42]1\"}",
"molecule": {
"id": "eceehzlsddldjn4jn5kxfy5c",
"inchikey": "NZWQGZLBSSHJFC-QCDSWUKFSA-N",
"smiles": "CCCCc1nnc(OC[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2OCOC)cc1-c1ccc(OC2CCCCC2)cc1"
},
"children": [
{
"id": "cmisc083c022w5idd5kixnsaz",
"routeId": "cmisc083a022r5iddnqijqlyc",
"moleculeId": "cggnvteaqjadd1lsn0n31kbi",
"parentId": "cmisc083c022v5idd6odftpev",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110230458A1;0418;1106402\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:22].O=[c:21]1[cH:20][c:6](-[c:7]2[cH:8][cH:9][c:10]([O:11][CH:12]3[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]3)[cH:18][cH:19]2)[c:5]([CH2:4][CH2:3][CH2:2][CH3:1])[n:24][nH:23]1>>[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([O:11][CH:12]3[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]3)[cH:18][cH:19]2)[cH:20][c:21]([Cl:22])[n:23][n:24]1\"}",
"molecule": {
"id": "cggnvteaqjadd1lsn0n31kbi",
"inchikey": "IYLGLHZZHCZGAT-UHFFFAOYSA-N",
"smiles": "CCCCc1nnc(Cl)cc1-c1ccc(OC2CCCCC2)cc1"
},
"children": [
{
"id": "cmisc083c022y5idd8kgdfgm2",
"routeId": "cmisc083a022r5iddnqijqlyc",
"moleculeId": "f9bcd9oqrqvo0mgx7m5wn62w",
"parentId": "cmisc083c022w5idd5kixnsaz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f9bcd9oqrqvo0mgx7m5wn62w",
"inchikey": "ALCGOWVXXBHUIQ-UHFFFAOYSA-N",
"smiles": "CCCCc1n[nH]c(=O)cc1-c1ccc(OC2CCCCC2)cc1"
},
"children": []
},
{
"id": "cmisc083c022z5iddxh77qdrz",
"routeId": "cmisc083a022r5iddnqijqlyc",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc083c022w5idd5kixnsaz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc083c022x5iddvg44p4ru",
"routeId": "cmisc083a022r5iddnqijqlyc",
"moleculeId": "o3ecaex1ll2513elxc60qp1d",
"parentId": "cmisc083c022v5idd6odftpev",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110230458A1;0495;1106457\",\"rsmi\":\"CO[C:18]([C@H:17]1[C@@H:5]([O:4][CH2:3][O:2][CH3:1])[CH2:6][CH2:7][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH2:16]1)=[O:19]>CCOCC.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][O:2][CH2:3][O:4][C@H:5]1[CH2:6][CH2:7][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH2:16][C@H:17]1[CH2:18][OH:19]\"}",
"molecule": {
"id": "o3ecaex1ll2513elxc60qp1d",
"inchikey": "FHJNWVJPLKNYPR-QWRGUYRKSA-N",
"smiles": "COCO[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1CO"
},
"children": [
{
"id": "cmisc083c02305iddivnjqd0v",
"routeId": "cmisc083a022r5iddnqijqlyc",
"moleculeId": "kp37ehpddqxgx0afbga96sqp",
"parentId": "cmisc083c022x5iddvg44p4ru",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kp37ehpddqxgx0afbga96sqp",
"inchikey": "JPNOILSIDXHUHH-MNOVXSKESA-N",
"smiles": "COCO[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)OC"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc083b022u5iddcsp2jcs8",
"routeId": "cmisc083a022r5iddnqijqlyc",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc083b022s5iddxmnzgty3",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
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}
]
}
}