Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)c1ccc(CN(CCOc2ccc(Cc3ccc(-c4ncco4)cc3)cc2)CCN2CCOCC2)cc1
InChiKey
LOKFHMYIUDWEQK-UHFFFAOYSA-N
Route Signature
a01763012bc25f35a5ebfc7d20d17bd1ba902cce5744bcac51750a763ce0989f
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_0ede2793c1a9c12620e1813d",
"signature": "a01763012bc25f35a5ebfc7d20d17bd1ba902cce5744bcac51750a763ce0989f",
"contentHash": "25e0e0279ac6983f46b4c03e3e913ffb45661fb215978116a88b795b63a4532b",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_ea7a23476dd3495c0e63b025",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00930",
"moleculeId": "sa_f9089d9dfa0f212d7d342f06",
"smiles": "O=C(O)c1ccc(CN(CCOc2ccc(Cc3ccc(-c4ncco4)cc3)cc2)CCN2CCOCC2)cc1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_f9089d9dfa0f212d7d342f06",
"inchikey": "LOKFHMYIUDWEQK-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(CN(CCOc2ccc(Cc3ccc(-c4ncco4)cc3)cc2)CCN2CCOCC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "13927",
"routeId": "sa_0ede2793c1a9c12620e1813d",
"moleculeId": "sa_f9089d9dfa0f212d7d342f06",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f9089d9dfa0f212d7d342f06",
"inchikey": "LOKFHMYIUDWEQK-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(CN(CCOc2ccc(Cc3ccc(-c4ncco4)cc3)cc2)CCN2CCOCC2)cc1"
},
"smiles": "O=C(O)c1ccc(CN(CCOc2ccc(Cc3ccc(-c4ncco4)cc3)cc2)CCN2CCOCC2)cc1",
"reactionStepId": "sa_d63283aca1f5c763a1f8916b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130123243A1;0676;1368436\",\"rsmi\":\"C[O:3][C:2](=[O:1])[c:4]1[cH:5][cH:6][c:7]([CH2:8][N:9]([CH2:10][CH2:11][O:12][c:13]2[cH:14][cH:15][c:16]([CH2:17][c:18]3[cH:19][cH:20][c:21](-[c:22]4[n:23][cH:24][cH:25][o:26]4)[cH:27][cH:28]3)[cH:29][cH:30]2)[CH2:31][CH2:32][N:33]2[CH2:34][CH2:35][O:36][CH2:37][CH2:38]2)[cH:39][cH:40]1>CO.[Na+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][c:7]([CH2:8][N:9]([CH2:10][CH2:11][O:12][c:13]2[cH:14][cH:15][c:16]([CH2:17][c:18]3[cH:19][cH:20][c:21](-[c:22]4[n:23][cH:24][cH:25][o:26]4)[cH:27][cH:28]3)[cH:29][cH:30]2)[CH2:31][CH2:32][N:33]2[CH2:34][CH2:35][O:36][CH2:37][CH2:38]2)[cH:39][cH:40]1\"},\"mapped_reaction_smiles\":\"C[O:3][C:2](=[O:1])[c:4]1[cH:5][cH:6][c:7]([CH2:8][N:9]([CH2:10][CH2:11][O:12][c:13]2[cH:14][cH:15][c:16]([CH2:17][c:18]3[cH:19][cH:20][c:21](-[c:22]4[n:23][cH:24][cH:25][o:26]4)[cH:27][cH:28]3)[cH:29][cH:30]2)[CH2:31][CH2:32][N:33]2[CH2:34][CH2:35][O:36][CH2:37][CH2:38]2)[cH:39][cH:40]1>CO.[Na+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][c:7]([CH2:8][N:9]([CH2:10][CH2:11][O:12][c:13]2[cH:14][cH:15][c:16]([CH2:17][c:18]3[cH:19][cH:20][c:21](-[c:22]4[n:23][cH:24][cH:25][o:26]4)[cH:27][cH:28]3)[cH:29][cH:30]2)[CH2:31][CH2:32][N:33]2[CH2:34][CH2:35][O:36][CH2:37][CH2:38]2)[cH:39][cH:40]1\"}",
"reactionStep": {
"id": "sa_d63283aca1f5c763a1f8916b",
"reactionHash": "4f65e10935a72a9e6e86e5358e1d8268b7adcd4d1b975215219a7c47956ecf82"
},
"children": [
{
"id": "13928",
"routeId": "sa_0ede2793c1a9c12620e1813d",
"moleculeId": "sa_d0cc92d96cf95517cdca3ec1",
"parentId": "13927",
"isLeaf": false,
"molecule": {
"id": "sa_d0cc92d96cf95517cdca3ec1",
"inchikey": "WLVKLLRURRMKEP-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(CN(CCOc2ccc(Cc3ccc(-c4ncco4)cc3)cc2)CCN2CCOCC2)cc1"
},
"smiles": "COC(=O)c1ccc(CN(CCOc2ccc(Cc3ccc(-c4ncco4)cc3)cc2)CCN2CCOCC2)cc1",
"reactionStepId": "sa_275db4bc1670b5b67c85b4ec",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130123243A1;0675;1368435\",\"rsmi\":\"O=[CH:9][c:8]1[cH:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:41][cH:40]1.[NH:10]([CH2:11][CH2:12][O:13][c:14]1[cH:15][cH:16][c:17]([CH2:18][c:19]2[cH:20][cH:21][c:22](-[c:23]3[n:24][cH:25][cH:26][o:27]3)[cH:28][cH:29]2)[cH:30][cH:31]1)[CH2:32][CH2:33][N:34]1[CH2:35][CH2:36][O:37][CH2:38][CH2:39]1>CC(=O)OB(OC(C)=O)OC(C)=O.CC(Cl)Cl.O.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([CH2:9][N:10]([CH2:11][CH2:12][O:13][c:14]2[cH:15][cH:16][c:17]([CH2:18][c:19]3[cH:20][cH:21][c:22](-[c:23]4[n:24][cH:25][cH:26][o:27]4)[cH:28][cH:29]3)[cH:30][cH:31]2)[CH2:32][CH2:33][N:34]2[CH2:35][CH2:36][O:37][CH2:38][CH2:39]2)[cH:40][cH:41]1\"},\"mapped_reaction_smiles\":\"O=[CH:9][c:8]1[cH:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:41][cH:40]1.[NH:10]([CH2:11][CH2:12][O:13][c:14]1[cH:15][cH:16][c:17]([CH2:18][c:19]2[cH:20][cH:21][c:22](-[c:23]3[n:24][cH:25][cH:26][o:27]3)[cH:28][cH:29]2)[cH:30][cH:31]1)[CH2:32][CH2:33][N:34]1[CH2:35][CH2:36][O:37][CH2:38][CH2:39]1>CC(=O)OB(OC(C)=O)OC(C)=O.CC(Cl)Cl.O.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([CH2:9][N:10]([CH2:11][CH2:12][O:13][c:14]2[cH:15][cH:16][c:17]([CH2:18][c:19]3[cH:20][cH:21][c:22](-[c:23]4[n:24][cH:25][cH:26][o:27]4)[cH:28][cH:29]3)[cH:30][cH:31]2)[CH2:32][CH2:33][N:34]2[CH2:35][CH2:36][O:37][CH2:38][CH2:39]2)[cH:40][cH:41]1\"}",
"reactionStep": {
"id": "sa_275db4bc1670b5b67c85b4ec",
"reactionHash": "ea0f2e4bbda5ec7a50e05497dd032b86d06ace51962e0b50ffa5264557f1c4dc"
},
"children": [
{
"id": "13929",
"routeId": "sa_0ede2793c1a9c12620e1813d",
"moleculeId": "sa_1674d24e5cb7fef085254e22",
"parentId": "13928",
"isLeaf": true,
"molecule": {
"id": "sa_1674d24e5cb7fef085254e22",
"inchikey": "FEIOASZZURHTHB-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(C=O)cc1"
},
"smiles": "COC(=O)c1ccc(C=O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "13930",
"routeId": "sa_0ede2793c1a9c12620e1813d",
"moleculeId": "sa_21cd50bd64e6ad9af705a10c",
"parentId": "13928",
"isLeaf": false,
"molecule": {
"id": "sa_21cd50bd64e6ad9af705a10c",
"inchikey": "JNOCUBKTMMWEFK-UHFFFAOYSA-N",
"smiles": "c1coc(-c2ccc(Cc3ccc(OCCNCCN4CCOCC4)cc3)cc2)n1"
},
"smiles": "c1coc(-c2ccc(Cc3ccc(OCCNCCN4CCOCC4)cc3)cc2)n1",
"reactionStepId": "sa_de5ee5f2458044dbb0575e3e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130123243A1;0674;1368434\",\"rsmi\":\"I[CH2:16][CH2:15][O:14][c:13]1[cH:12][cH:11][c:10]([CH2:9][c:8]2[cH:7][cH:6][c:5](-[c:4]3[o:3][cH:2][cH:1][n:30]3)[cH:29][cH:28]2)[cH:27][cH:26]1.[NH2:17][CH2:18][CH2:19][N:20]1[CH2:21][CH2:22][O:23][CH2:24][CH2:25]1>ClCCl>[cH:1]1[cH:2][o:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([CH2:9][c:10]3[cH:11][cH:12][c:13]([O:14][CH2:15][CH2:16][NH:17][CH2:18][CH2:19][N:20]4[CH2:21][CH2:22][O:23][CH2:24][CH2:25]4)[cH:26][cH:27]3)[cH:28][cH:29]2)[n:30]1\"},\"mapped_reaction_smiles\":\"I[CH2:16][CH2:15][O:14][c:13]1[cH:12][cH:11][c:10]([CH2:9][c:8]2[cH:7][cH:6][c:5](-[c:4]3[o:3][cH:2][cH:1][n:30]3)[cH:29][cH:28]2)[cH:27][cH:26]1.[NH2:17][CH2:18][CH2:19][N:20]1[CH2:21][CH2:22][O:23][CH2:24][CH2:25]1>ClCCl>[cH:1]1[cH:2][o:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([CH2:9][c:10]3[cH:11][cH:12][c:13]([O:14][CH2:15][CH2:16][NH:17][CH2:18][CH2:19][N:20]4[CH2:21][CH2:22][O:23][CH2:24][CH2:25]4)[cH:26][cH:27]3)[cH:28][cH:29]2)[n:30]1\"}",
"reactionStep": {
"id": "sa_de5ee5f2458044dbb0575e3e",
"reactionHash": "abc0fd48c14de6e18dae18046c01689781fc2bfa6be32e2d04763d589155419b"
},
"children": [
{
"id": "13931",
"routeId": "sa_0ede2793c1a9c12620e1813d",
"moleculeId": "sa_b4ebc496c5a83bc96c0e0303",
"parentId": "13930",
"isLeaf": false,
"molecule": {
"id": "sa_b4ebc496c5a83bc96c0e0303",
"inchikey": "KTLQZSUKXXVMNX-UHFFFAOYSA-N",
"smiles": "ICCOc1ccc(Cc2ccc(-c3ncco3)cc2)cc1"
},
"smiles": "ICCOc1ccc(Cc2ccc(-c3ncco3)cc2)cc1",
"reactionStepId": "sa_b84940086cc126e01447abec",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130123243A1;0644;1368412\",\"rsmi\":\"Cl[CH2:2][CH2:3][O:4][c:5]1[cH:6][cH:7][c:8]([CH2:9][c:10]2[cH:11][cH:12][c:13](-[c:14]3[n:15][cH:16][cH:17][o:18]3)[cH:19][cH:20]2)[cH:21][cH:22]1.[IH:1]>CCC(C)=O.[Na+]>[I:1][CH2:2][CH2:3][O:4][c:5]1[cH:6][cH:7][c:8]([CH2:9][c:10]2[cH:11][cH:12][c:13](-[c:14]3[n:15][cH:16][cH:17][o:18]3)[cH:19][cH:20]2)[cH:21][cH:22]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:2][CH2:3][O:4][c:5]1[cH:6][cH:7][c:8]([CH2:9][c:10]2[cH:11][cH:12][c:13](-[c:14]3[n:15][cH:16][cH:17][o:18]3)[cH:19][cH:20]2)[cH:21][cH:22]1.[IH:1]>CCC(C)=O.[Na+]>[I:1][CH2:2][CH2:3][O:4][c:5]1[cH:6][cH:7][c:8]([CH2:9][c:10]2[cH:11][cH:12][c:13](-[c:14]3[n:15][cH:16][cH:17][o:18]3)[cH:19][cH:20]2)[cH:21][cH:22]1\"}",
"reactionStep": {
"id": "sa_b84940086cc126e01447abec",
"reactionHash": "18a61ec89a738e8ff6f84fca82198da7fdda6b0f7fa761b05edfc3bdb75bc59b"
},
"children": [
{
"id": "13932",
"routeId": "sa_0ede2793c1a9c12620e1813d",
"moleculeId": "sa_85a944a10996fd222ad3e4f9",
"parentId": "13931",
"isLeaf": false,
"molecule": {
"id": "sa_85a944a10996fd222ad3e4f9",
"inchikey": "QTNWWZUQZMBCJZ-UHFFFAOYSA-N",
"smiles": "ClCCOc1ccc(Cc2ccc(-c3ncco3)cc2)cc1"
},
"smiles": "ClCCOc1ccc(Cc2ccc(-c3ncco3)cc2)cc1",
"reactionStepId": "sa_4057dddd4ca2b23a171657fa",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130123243A1;0643;1368411\",\"rsmi\":\"Br[CH2:3][CH2:2][Cl:1].[OH:4][c:5]1[cH:6][cH:7][c:8]([CH2:9][c:10]2[cH:11][cH:12][c:13](-[c:14]3[n:15][cH:16][cH:17][o:18]3)[cH:19][cH:20]2)[cH:21][cH:22]1>CC#N.O.O=C(O)O.[Cs+].[Cs+]>[Cl:1][CH2:2][CH2:3][O:4][c:5]1[cH:6][cH:7][c:8]([CH2:9][c:10]2[cH:11][cH:12][c:13](-[c:14]3[n:15][cH:16][cH:17][o:18]3)[cH:19][cH:20]2)[cH:21][cH:22]1\"},\"mapped_reaction_smiles\":\"Br[CH2:3][CH2:2][Cl:1].[OH:4][c:5]1[cH:6][cH:7][c:8]([CH2:9][c:10]2[cH:11][cH:12][c:13](-[c:14]3[n:15][cH:16][cH:17][o:18]3)[cH:19][cH:20]2)[cH:21][cH:22]1>CC#N.O.O=C(O)O.[Cs+].[Cs+]>[Cl:1][CH2:2][CH2:3][O:4][c:5]1[cH:6][cH:7][c:8]([CH2:9][c:10]2[cH:11][cH:12][c:13](-[c:14]3[n:15][cH:16][cH:17][o:18]3)[cH:19][cH:20]2)[cH:21][cH:22]1\"}",
"reactionStep": {
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"reactionHash": "8e37b05aef076bb96c4b15222a346d2d755a73f04e9ef4874b5103f72c1cff45"
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"children": [
{
"id": "13933",
"routeId": "sa_0ede2793c1a9c12620e1813d",
"moleculeId": "sa_002151d12995d88592582dd9",
"parentId": "13932",
"isLeaf": true,
"molecule": {
"id": "sa_002151d12995d88592582dd9",
"inchikey": "IBYHHJPAARCAIE-UHFFFAOYSA-N",
"smiles": "ClCCBr"
},
"smiles": "ClCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "13934",
"routeId": "sa_0ede2793c1a9c12620e1813d",
"moleculeId": "sa_ade1f1ca33615864da0ee974",
"parentId": "13932",
"isLeaf": false,
"molecule": {
"id": "sa_ade1f1ca33615864da0ee974",
"inchikey": "ZJTVMPUKQVIYNW-UHFFFAOYSA-N",
"smiles": "Oc1ccc(Cc2ccc(-c3ncco3)cc2)cc1"
},
"smiles": "Oc1ccc(Cc2ccc(-c3ncco3)cc2)cc1",
"reactionStepId": "sa_2c9374b02cfbf8a1d2fe0e7e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130123243A1;0642;1368410\",\"rsmi\":\"C[O:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[n:12][cH:13][cH:14][o:15]3)[cH:16][cH:17]2)[cH:18][cH:19]1>ClCCl>[OH:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[n:12][cH:13][cH:14][o:15]3)[cH:16][cH:17]2)[cH:18][cH:19]1\"},\"mapped_reaction_smiles\":\"C[O:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[n:12][cH:13][cH:14][o:15]3)[cH:16][cH:17]2)[cH:18][cH:19]1>ClCCl>[OH:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[n:12][cH:13][cH:14][o:15]3)[cH:16][cH:17]2)[cH:18][cH:19]1\"}",
"reactionStep": {
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"reactionHash": "917cf06725f68e7c269ddf2d7eedda9ffe23f1fdeddc259208ef1fee4aa481bb"
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"children": [
{
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"moleculeId": "sa_8eacd1f459dbc1d12a60a56f",
"parentId": "13934",
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"molecule": {
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"inchikey": "IDZRKCYNKKBOES-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cc2ccc(-c3ncco3)cc2)cc1"
},
"smiles": "COc1ccc(Cc2ccc(-c3ncco3)cc2)cc1",
"reactionStepId": "sa_13874091a5b34bcefd9748cd",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130123243A1;0641;1368409\",\"rsmi\":\"I[c:8]1[cH:9][cH:10][c:11](-[c:12]2[n:13][cH:14][cH:15][o:16]2)[cH:17][cH:18]1.[Zn+][CH2:7][c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:20][cH:19]1>C1CCOC1.Cl.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][c:8]2[cH:9][cH:10][c:11](-[c:12]3[n:13][cH:14][cH:15][o:16]3)[cH:17][cH:18]2)[cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"I[c:8]1[cH:9][cH:10][c:11](-[c:12]2[n:13][cH:14][cH:15][o:16]2)[cH:17][cH:18]1.[Zn+][CH2:7][c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:20][cH:19]1>C1CCOC1.Cl.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][c:8]2[cH:9][cH:10][c:11](-[c:12]3[n:13][cH:14][cH:15][o:16]3)[cH:17][cH:18]2)[cH:19][cH:20]1\"}",
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