Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(-c2ccc(C(=O)O)cc2)cc(C)c1OCCN[C@@H](C)[C@H](O)c1ccc(O)cc1
InChiKey
BVWUJYWCDDHYPJ-UUOWRZLLSA-N
Route Signature
f4abdadf6a459e5458deb6332ba93a8a41c59581af3415d33614d98d0474d880
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a48843091af71cf0aa59505b",
"signature": "f4abdadf6a459e5458deb6332ba93a8a41c59581af3415d33614d98d0474d880",
"contentHash": "a1dd56fda3ed5a8c42efeab4c8d8cb7a1f65d4651e27af699592343ffbb7dab3",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_75a8fa29536e7f966501633c",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00212",
"moleculeId": "sa_d51d7cdd624d288086c35b1c",
"smiles": "Cc1cc(-c2ccc(C(=O)O)cc2)cc(C)c1OCCN[C@@H](C)[C@H](O)c1ccc(O)cc1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_d51d7cdd624d288086c35b1c",
"inchikey": "BVWUJYWCDDHYPJ-UUOWRZLLSA-N",
"smiles": "Cc1cc(-c2ccc(C(=O)O)cc2)cc(C)c1OCCN[C@@H](C)[C@H](O)c1ccc(O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12813",
"routeId": "sa_a48843091af71cf0aa59505b",
"moleculeId": "sa_d51d7cdd624d288086c35b1c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d51d7cdd624d288086c35b1c",
"inchikey": "BVWUJYWCDDHYPJ-UUOWRZLLSA-N",
"smiles": "Cc1cc(-c2ccc(C(=O)O)cc2)cc(C)c1OCCN[C@@H](C)[C@H](O)c1ccc(O)cc1"
},
"smiles": "Cc1cc(-c2ccc(C(=O)O)cc2)cc(C)c1OCCN[C@@H](C)[C@H](O)c1ccc(O)cc1",
"reactionStepId": "sa_81aa7356564ce654e6acb6be",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080249177A1;0364;617020\",\"rsmi\":\"c1ccc(C[O:11][C:9]([c:8]2[cH:7][cH:6][c:5](-[c:4]3[cH:3][c:2]([CH3:1])[c:17]([O:18][CH2:19][CH2:20][NH:21][C@@H:22]([CH3:23])[C@H:24]([OH:25])[c:26]4[cH:27][cH:28][c:29]([OH:30])[cH:31][cH:32]4)[c:15]([CH3:16])[cH:14]3)[cH:13][cH:12]2)=[O:10])cc1>C.CN(C)C=O.[Pd]>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][cH:13]2)[cH:14][c:15]([CH3:16])[c:17]1[O:18][CH2:19][CH2:20][NH:21][C@@H:22]([CH3:23])[C@H:24]([OH:25])[c:26]1[cH:27][cH:28][c:29]([OH:30])[cH:31][cH:32]1\"},\"mapped_reaction_smiles\":\"c1ccc(C[O:11][C:9]([c:8]2[cH:7][cH:6][c:5](-[c:4]3[cH:3][c:2]([CH3:1])[c:17]([O:18][CH2:19][CH2:20][NH:21][C@@H:22]([CH3:23])[C@H:24]([OH:25])[c:26]4[cH:27][cH:28][c:29]([OH:30])[cH:31][cH:32]4)[c:15]([CH3:16])[cH:14]3)[cH:13][cH:12]2)=[O:10])cc1>C.CN(C)C=O.[Pd]>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][cH:13]2)[cH:14][c:15]([CH3:16])[c:17]1[O:18][CH2:19][CH2:20][NH:21][C@@H:22]([CH3:23])[C@H:24]([OH:25])[c:26]1[cH:27][cH:28][c:29]([OH:30])[cH:31][cH:32]1\"}",
"reactionStep": {
"id": "sa_81aa7356564ce654e6acb6be",
"reactionHash": "22eca05eadb44ae5d01209c1f8e0e30d78aae5229bb10e72be16462c8b447136"
},
"children": [
{
"id": "12814",
"routeId": "sa_a48843091af71cf0aa59505b",
"moleculeId": "sa_38cc4b9353e45f3bf65b811a",
"parentId": "12813",
"isLeaf": false,
"molecule": {
"id": "sa_38cc4b9353e45f3bf65b811a",
"inchikey": "OQYXZHPDQDRXPO-DLLPINGYSA-N",
"smiles": "Cc1cc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc(C)c1OCCN[C@@H](C)[C@H](O)c1ccc(O)cc1"
},
"smiles": "Cc1cc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc(C)c1OCCN[C@@H](C)[C@H](O)c1ccc(O)cc1",
"reactionStepId": "sa_e04c1297736e3c458b5186ad",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080249177A1;0363;617019\",\"rsmi\":\"CS(=O)(=O)O[CH2:27][CH2:26][O:25][c:24]1[c:2]([CH3:1])[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9](=[O:10])[O:11][CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20]2)[cH:21][c:22]1[CH3:23].[NH2:28][C@@H:29]([CH3:30])[C@H:31]([OH:32])[c:33]1[cH:34][cH:35][c:36]([OH:37])[cH:38][cH:39]1>CC(C)NC(C)C.CCOC(C)=O.CN(C)C=O.O>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9](=[O:10])[O:11][CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20]2)[cH:21][c:22]([CH3:23])[c:24]1[O:25][CH2:26][CH2:27][NH:28][C@@H:29]([CH3:30])[C@H:31]([OH:32])[c:33]1[cH:34][cH:35][c:36]([OH:37])[cH:38][cH:39]1\"},\"mapped_reaction_smiles\":\"CS(=O)(=O)O[CH2:27][CH2:26][O:25][c:24]1[c:2]([CH3:1])[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9](=[O:10])[O:11][CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20]2)[cH:21][c:22]1[CH3:23].[NH2:28][C@@H:29]([CH3:30])[C@H:31]([OH:32])[c:33]1[cH:34][cH:35][c:36]([OH:37])[cH:38][cH:39]1>CC(C)NC(C)C.CCOC(C)=O.CN(C)C=O.O>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9](=[O:10])[O:11][CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20]2)[cH:21][c:22]([CH3:23])[c:24]1[O:25][CH2:26][CH2:27][NH:28][C@@H:29]([CH3:30])[C@H:31]([OH:32])[c:33]1[cH:34][cH:35][c:36]([OH:37])[cH:38][cH:39]1\"}",
"reactionStep": {
"id": "sa_e04c1297736e3c458b5186ad",
"reactionHash": "234f437c3765859e6a8253b0821fdc48929cf92f0ee2b0082951b7358d3764a9"
},
"children": [
{
"id": "12815",
"routeId": "sa_a48843091af71cf0aa59505b",
"moleculeId": "sa_a54967b33f6d9bbde1a64bf8",
"parentId": "12814",
"isLeaf": true,
"molecule": {
"id": "sa_a54967b33f6d9bbde1a64bf8",
"inchikey": "JAYBQRKXEFDRER-RCOVLWMOSA-N",
"smiles": "C[C@H](N)[C@H](O)c1ccc(O)cc1"
},
"smiles": "C[C@H](N)[C@H](O)c1ccc(O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "12816",
"routeId": "sa_a48843091af71cf0aa59505b",
"moleculeId": "sa_684ea7405fc7dee162439be2",
"parentId": "12814",
"isLeaf": false,
"molecule": {
"id": "sa_684ea7405fc7dee162439be2",
"inchikey": "LSACATSPOSIIQF-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc(C)c1OCCOS(C)(=O)=O"
},
"smiles": "Cc1cc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc(C)c1OCCOS(C)(=O)=O",
"reactionStepId": "sa_f8c0858c7c2f334c408c9bb0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080249177A1;0362;617018\",\"rsmi\":\"Cl[S:29]([CH3:30])(=[O:31])=[O:32].[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9](=[O:10])[O:11][CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20]2)[cH:21][c:22]([CH3:23])[c:24]1[O:25][CH2:26][CH2:27][OH:28]>CCN(CC)CC.CCOC(C)=O.ClCCl.O>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9](=[O:10])[O:11][CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20]2)[cH:21][c:22]([CH3:23])[c:24]1[O:25][CH2:26][CH2:27][O:28][S:29]([CH3:30])(=[O:31])=[O:32]\"},\"mapped_reaction_smiles\":\"Cl[S:29]([CH3:30])(=[O:31])=[O:32].[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9](=[O:10])[O:11][CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20]2)[cH:21][c:22]([CH3:23])[c:24]1[O:25][CH2:26][CH2:27][OH:28]>CCN(CC)CC.CCOC(C)=O.ClCCl.O>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9](=[O:10])[O:11][CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20]2)[cH:21][c:22]([CH3:23])[c:24]1[O:25][CH2:26][CH2:27][O:28][S:29]([CH3:30])(=[O:31])=[O:32]\"}",
"reactionStep": {
"id": "sa_f8c0858c7c2f334c408c9bb0",
"reactionHash": "0409f53ee4125029b55971d911b812df86dc889baa757179e5d07d8a8125d29a"
},
"children": [
{
"id": "12817",
"routeId": "sa_a48843091af71cf0aa59505b",
"moleculeId": "sa_127a986c6a79689ceeaee4d7",
"parentId": "12816",
"isLeaf": false,
"molecule": {
"id": "sa_127a986c6a79689ceeaee4d7",
"inchikey": "IMKHMTMBTLDHNY-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc(C)c1OCCO"
},
"smiles": "Cc1cc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc(C)c1OCCO",
"reactionStepId": "sa_68921d07e282813f67205622",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080249177A1;0330;617010\",\"rsmi\":\"Br[CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1.[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:19][cH:20]2)[cH:21][c:22]([CH3:23])[c:24]1[O:25][CH2:26][CH2:27][OH:28]>CCOC(C)=O.CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9](=[O:10])[O:11][CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20]2)[cH:21][c:22]([CH3:23])[c:24]1[O:25][CH2:26][CH2:27][OH:28]\"},\"mapped_reaction_smiles\":\"Br[CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1.[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:19][cH:20]2)[cH:21][c:22]([CH3:23])[c:24]1[O:25][CH2:26][CH2:27][OH:28]>CCOC(C)=O.CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9](=[O:10])[O:11][CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20]2)[cH:21][c:22]([CH3:23])[c:24]1[O:25][CH2:26][CH2:27][OH:28]\"}",
"reactionStep": {
"id": "sa_68921d07e282813f67205622",
"reactionHash": "09e9c51d40705a5e6ae8ab00e8bd3834fcf144e2a1c9d9ef83efeb07cf4cdf16"
},
"children": [
{
"id": "12818",
"routeId": "sa_a48843091af71cf0aa59505b",
"moleculeId": "sa_4ff2e4de9d80150de333c065",
"parentId": "12817",
"isLeaf": true,
"molecule": {
"id": "sa_4ff2e4de9d80150de333c065",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"smiles": "BrCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "12819",
"routeId": "sa_a48843091af71cf0aa59505b",
"moleculeId": "sa_eed82ebccf838cfcc234ada4",
"parentId": "12817",
"isLeaf": false,
"molecule": {
"id": "sa_eed82ebccf838cfcc234ada4",
"inchikey": "CLNDKLMSMLVHPW-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2ccc(C(=O)O)cc2)cc(C)c1OCCO"
},
"smiles": "Cc1cc(-c2ccc(C(=O)O)cc2)cc(C)c1OCCO",
"reactionStepId": "sa_f910555f71a25a5e26589b7c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080249177A1;0328;617009\",\"rsmi\":\"Br[c:4]1[cH:3][c:2]([CH3:1])[c:17]([O:18][CH2:19][CH2:20][OH:21])[c:15]([CH3:16])[cH:14]1.OB(O)[c:5]1[cH:6][cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][cH:13]1>C1COCCO1.CCO.CCOC(C)=O.O.[Cs+].F.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][cH:13]2)[cH:14][c:15]([CH3:16])[c:17]1[O:18][CH2:19][CH2:20][OH:21]\"},\"mapped_reaction_smiles\":\"Br[c:4]1[cH:3][c:2]([CH3:1])[c:17]([O:18][CH2:19][CH2:20][OH:21])[c:15]([CH3:16])[cH:14]1.OB(O)[c:5]1[cH:6][cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][cH:13]1>C1COCCO1.CCO.CCOC(C)=O.O.[Cs+].F.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][cH:13]2)[cH:14][c:15]([CH3:16])[c:17]1[O:18][CH2:19][CH2:20][OH:21]\"}",
"reactionStep": {
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"reactionHash": "2c032132a75180f7dfe6878331674fa25ffc7424cba415fa57798404d4810c1b"
},
"children": [
{
"id": "12820",
"routeId": "sa_a48843091af71cf0aa59505b",
"moleculeId": "sa_3989d4df3936f2b747f33448",
"parentId": "12819",
"isLeaf": false,
"molecule": {
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"inchikey": "BYDXWWINVNNZFW-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)cc(C)c1OCCO"
},
"smiles": "Cc1cc(Br)cc(C)c1OCCO",
"reactionStepId": "sa_5c6e360455ac7b106fe10111",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080249177A1;0312;617007\",\"rsmi\":\"CCO[C:12]([CH2:11][O:10][c:9]1[c:2]([CH3:1])[cH:3][c:4]([Br:5])[cH:6][c:7]1[CH3:8])=[O:13]>C1CCOC1.CCO.O.B.[Na+]>[CH3:1][c:2]1[cH:3][c:4]([Br:5])[cH:6][c:7]([CH3:8])[c:9]1[O:10][CH2:11][CH2:12][OH:13]\"},\"mapped_reaction_smiles\":\"CCO[C:12]([CH2:11][O:10][c:9]1[c:2]([CH3:1])[cH:3][c:4]([Br:5])[cH:6][c:7]1[CH3:8])=[O:13]>C1CCOC1.CCO.O.B.[Na+]>[CH3:1][c:2]1[cH:3][c:4]([Br:5])[cH:6][c:7]([CH3:8])[c:9]1[O:10][CH2:11][CH2:12][OH:13]\"}",
"reactionStep": {
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"reactionHash": "95a78dbe3a521b3beb09f40496e22d0c15bab7bcd91980daf6b577b80c381715"
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"children": [
{
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"moleculeId": "sa_58d6baedcf80abc465b47836",
"parentId": "12820",
"isLeaf": false,
"molecule": {
"id": "sa_58d6baedcf80abc465b47836",
"inchikey": "FTFCBIMHAVDTRW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1c(C)cc(Br)cc1C"
},
"smiles": "CCOC(=O)COc1c(C)cc(Br)cc1C",
"reactionStepId": "sa_470f940f13e0ba180a2a4e8f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080249177A1;0302;617006\",\"rsmi\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[OH:7][c:8]1[c:9]([CH3:10])[cH:11][c:12]([Br:13])[cH:14][c:15]1[CH3:16]>CC(=O)O.CCOC(C)=O.CN(C)C=O.O.[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([CH3:10])[cH:11][c:12]([Br:13])[cH:14][c:15]1[CH3:16]\"},\"mapped_reaction_smiles\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[OH:7][c:8]1[c:9]([CH3:10])[cH:11][c:12]([Br:13])[cH:14][c:15]1[CH3:16]>CC(=O)O.CCOC(C)=O.CN(C)C=O.O.[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([CH3:10])[cH:11][c:12]([Br:13])[cH:14][c:15]1[CH3:16]\"}",
"reactionStep": {
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