Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)CCCCCOCCOCCOCCOCCOCCOCCS(C)(=O)=O
InChiKey
VYPGBCXDVXAJPJ-UHFFFAOYSA-N
Route Signature
b8c923f0223a31bc7cb18788614389754cac8452b509fab1a1d2e3a3cbcaf045
Synthesis route with 4 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwwr00vbzfddqdkbwgzf",
"signature": "b8c923f0223a31bc7cb18788614389754cac8452b509fab1a1d2e3a3cbcaf045",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07wt01e85idds578fjqk",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00735",
"moleculeId": "b8ptsjuox17kaw2r4fyd7m6z",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "b8ptsjuox17kaw2r4fyd7m6z",
"inchikey": "VYPGBCXDVXAJPJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCCCOCCOCCOCCOCCOCCOCCS(C)(=O)=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwwr00vczfddna1zslvg",
"routeId": "cmisbzwwr00vbzfddqdkbwgzf",
"moleculeId": "b8ptsjuox17kaw2r4fyd7m6z",
"parentId": null,
"reactionStepId": "pc2m6tuimnbmnqc2q96b296w",
"isLeaf": false,
"molecule": {
"id": "b8ptsjuox17kaw2r4fyd7m6z",
"inchikey": "VYPGBCXDVXAJPJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCCCOCCOCCOCCOCCOCCOCCS(C)(=O)=O"
},
"reactionStep": {
"id": "pc2m6tuimnbmnqc2q96b296w",
"reactionHash": "5ddcbf10f3fcccb9098134ddfd6cc8482ea6c9701b3ebd1c6c631a6abf287076",
"template": null,
"metadata": "{\"ID\":\"US20090281023A9;0332;788966\",\"rsmi\":\"Cl[S:29]([CH3:30])(=[O:31])=[O:32].O[CH2:28][CH2:27][O:26][CH2:25][CH2:24][O:23][CH2:22][CH2:21][O:20][CH2:19][CH2:18][O:17][CH2:16][CH2:15][O:14][CH2:13][CH2:12][O:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5]>CCN(CC)CC.ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][O:14][CH2:15][CH2:16][O:17][CH2:18][CH2:19][O:20][CH2:21][CH2:22][O:23][CH2:24][CH2:25][O:26][CH2:27][CH2:28][S:29]([CH3:30])(=[O:31])=[O:32]\"}"
},
"children": [
{
"id": "cmisbzwws00vdzfddd3ooc8gr",
"routeId": "cmisbzwwr00vbzfddqdkbwgzf",
"moleculeId": "d15dl678imlleobtybdsc3t3",
"parentId": "cmisbzwwr00vczfddna1zslvg",
"reactionStepId": "ewvjyz98cf6awoq1posqcq1g",
"isLeaf": false,
"molecule": {
"id": "d15dl678imlleobtybdsc3t3",
"inchikey": "DZLHYBZOQWFEJS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCCCOCCOCCOCCOCCOCCOCCO"
},
"reactionStep": {
"id": "ewvjyz98cf6awoq1posqcq1g",
"reactionHash": "86ddb9e9d2f7ce9d075a9bf01780fc2e25dd7b475eb3a953a54ca187ea7f9c10",
"template": null,
"metadata": "{\"ID\":\"US20090281023A9;0331;788965\",\"rsmi\":\"c1ccc(C[O:29][CH2:28][CH2:27][O:26][CH2:25][CH2:24][O:23][CH2:22][CH2:21][O:20][CH2:19][CH2:18][O:17][CH2:16][CH2:15][O:14][CH2:13][CH2:12][O:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])cc1>CCO.[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][O:14][CH2:15][CH2:16][O:17][CH2:18][CH2:19][O:20][CH2:21][CH2:22][O:23][CH2:24][CH2:25][O:26][CH2:27][CH2:28][OH:29]\"}"
},
"children": [
{
"id": "cmisbzwws00vfzfdd3r3mxyza",
"routeId": "cmisbzwwr00vbzfddqdkbwgzf",
"moleculeId": "fpp2ij9tr7rhuc8fpl2mk18k",
"parentId": "cmisbzwws00vdzfddd3ooc8gr",
"reactionStepId": "zxph5i8pn3xywu00zaf6wf0u",
"isLeaf": false,
"molecule": {
"id": "fpp2ij9tr7rhuc8fpl2mk18k",
"inchikey": "RTWKDLQHBWDKNP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCCCOCCOCCOCCOCCOCCOCCOCc1ccccc1"
},
"reactionStep": {
"id": "zxph5i8pn3xywu00zaf6wf0u",
"reactionHash": "79263760bcae1b21b95d3d5b3d07c2e3eefa9dab15757d3188cf13bd5460f083",
"template": null,
"metadata": "{\"ID\":\"US20090281023A9;0330;788964\",\"rsmi\":\"CS(=O)(=O)O[CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[OH:11][CH2:12][CH2:13][O:14][CH2:15][CH2:16][O:17][CH2:18][CH2:19][O:20][CH2:21][CH2:22][O:23][CH2:24][CH2:25][O:26][CH2:27][CH2:28][O:29][CH2:30][c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1>Cc1ccccc1.[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][O:14][CH2:15][CH2:16][O:17][CH2:18][CH2:19][O:20][CH2:21][CH2:22][O:23][CH2:24][CH2:25][O:26][CH2:27][CH2:28][O:29][CH2:30][c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1\"}"
},
"children": [
{
"id": "cmisbzwws00vgzfddybckq7c1",
"routeId": "cmisbzwwr00vbzfddqdkbwgzf",
"moleculeId": "nk7v6oia56yg7b2e154rvhca",
"parentId": "cmisbzwws00vfzfdd3r3mxyza",
"reactionStepId": "bzyva240gaa85949vzbexw74",
"isLeaf": false,
"molecule": {
"id": "nk7v6oia56yg7b2e154rvhca",
"inchikey": "CHMCRBDGDXQXQU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCCCOS(C)(=O)=O"
},
"reactionStep": {
"id": "bzyva240gaa85949vzbexw74",
"reactionHash": "150e75639e7bea132041f3deada973f26f8d3f80ae7a16c77b6a309c0d2e6cc5",
"template": null,
"metadata": "{\"ID\":\"US20090281023A9;0329;788963\",\"rsmi\":\"Cl[S:12]([CH3:13])(=[O:14])=[O:15].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][OH:11]>CCN(CC)CC.ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][S:12]([CH3:13])(=[O:14])=[O:15]\"}"
},
"children": [
{
"id": "cmisbzwws00vizfddhmwkugs3",
"routeId": "cmisbzwwr00vbzfddqdkbwgzf",
"moleculeId": "uai1358zppm6i8xgjziqyqli",
"parentId": "cmisbzwws00vgzfddybckq7c1",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "uai1358zppm6i8xgjziqyqli",
"inchikey": "HYXRUZUPCFVWAH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCCCO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzwws00vjzfddqgdjdgkr",
"routeId": "cmisbzwwr00vbzfddqdkbwgzf",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisbzwws00vgzfddybckq7c1",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzwws00vhzfddi19vsf1m",
"routeId": "cmisbzwwr00vbzfddqdkbwgzf",
"moleculeId": "p4tx8gqbc8pi5dcz4l0ma4j6",
"parentId": "cmisbzwws00vfzfdd3r3mxyza",
"reactionStepId": "nv8i804qkzpnotcmi9yr4lv2",
"isLeaf": false,
"molecule": {
"id": "p4tx8gqbc8pi5dcz4l0ma4j6",
"inchikey": "VVBQKDDPSXBMMZ-UHFFFAOYSA-N",
"smiles": "OCCOCCOCCOCCOCCOCCOCc1ccccc1"
},
"reactionStep": {
"id": "nv8i804qkzpnotcmi9yr4lv2",
"reactionHash": "80a98d85ad8530d1aa3e3ee762d7740e07f2446dd07c092892401b740594ef84",
"template": null,
"metadata": "{\"ID\":\"US20090281023A9;0328;788962\",\"rsmi\":\"Cl[CH2:20][c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1.[OH:1][CH2:2][CH2:3][O:4][CH2:5][CH2:6][O:7][CH2:8][CH2:9][O:10][CH2:11][CH2:12][O:13][CH2:14][CH2:15][O:16][CH2:17][CH2:18][OH:19]>O.O.Cl.[Na+].[Na+].O>[OH:1][CH2:2][CH2:3][O:4][CH2:5][CH2:6][O:7][CH2:8][CH2:9][O:10][CH2:11][CH2:12][O:13][CH2:14][CH2:15][O:16][CH2:17][CH2:18][O:19][CH2:20][c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1\"}"
},
"children": [
{
"id": "cmisbzwws00vkzfddsyhn0piw",
"routeId": "cmisbzwwr00vbzfddqdkbwgzf",
"moleculeId": "rjoajztforzyf3i1ghvy2thb",
"parentId": "cmisbzwws00vhzfddi19vsf1m",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "rjoajztforzyf3i1ghvy2thb",
"inchikey": "KCXMKQUNVWSEMD-UHFFFAOYSA-N",
"smiles": "ClCc1ccccc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzwwt00vlzfddpivj9fnl",
"routeId": "cmisbzwwr00vbzfddqdkbwgzf",
"moleculeId": "fifyvce9ltc3zglmg3nvjthx",
"parentId": "cmisbzwws00vhzfddi19vsf1m",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "IIRDTKBZINWQAW-UHFFFAOYSA-N",
"smiles": "OCCOCCOCCOCCOCCOCCO"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "cmisbzwws00vezfddsm54rzld",
"routeId": "cmisbzwwr00vbzfddqdkbwgzf",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisbzwwr00vczfddna1zslvg",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"reactionStep": null,
"children": []
}
]
}
}