Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cccc2cccc(Cn3c(SCCCC(=O)O)nc4ccccc43)c12
InChiKey
ZKULUEYUHDYCBK-UHFFFAOYSA-N
Route Signature
99445c5aadc92831e08237bdd0a8dca19442370f0a4fd41924799cbb7dec6dc2
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_6b961e98ccdfcf72e625b4d7",
"signature": "99445c5aadc92831e08237bdd0a8dca19442370f0a4fd41924799cbb7dec6dc2",
"contentHash": "1b9ed25dc38dec937aa1cc73e468fd4d10b91e0130ebefcea4050d687e8386c6",
"length": 3,
"isConvergent": true
},
"target": {
"id": "sa_82a1e33ecd3d8a799ca0ea72",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-04837",
"moleculeId": "sa_1e91032281ad5c0daaebcca7",
"smiles": "Cc1cccc2cccc(Cn3c(SCCCC(=O)O)nc4ccccc43)c12",
"routeLength": 3,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_1e91032281ad5c0daaebcca7",
"inchikey": "ZKULUEYUHDYCBK-UHFFFAOYSA-N",
"smiles": "Cc1cccc2cccc(Cn3c(SCCCC(=O)O)nc4ccccc43)c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "2684",
"routeId": "sa_6b961e98ccdfcf72e625b4d7",
"moleculeId": "sa_1e91032281ad5c0daaebcca7",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_1e91032281ad5c0daaebcca7",
"inchikey": "ZKULUEYUHDYCBK-UHFFFAOYSA-N",
"smiles": "Cc1cccc2cccc(Cn3c(SCCCC(=O)O)nc4ccccc43)c12"
},
"smiles": "Cc1cccc2cccc(Cn3c(SCCCC(=O)O)nc4ccccc43)c12",
"reactionStepId": "sa_6e9ee3c3f0ab053dd083a156",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20030083315A1;0162;71204\",\"rsmi\":\"CC[O:21][C:19]([CH2:18][CH2:17][CH2:16][S:15][c:14]1[n:13]([CH2:12][c:11]2[c:3]3[c:2]([CH3:1])[cH:7][cH:6][cH:5][c:4]3[cH:8][cH:9][cH:10]2)[c:24]2[c:23]([n:22]1)[cH:28][cH:27][cH:26][cH:25]2)=[O:20]>CO.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na+].O>[CH3:1][c:2]1[c:3]2[c:4]([cH:5][cH:6][cH:7]1)[cH:8][cH:9][cH:10][c:11]2[CH2:12][n:13]1[c:14]([S:15][CH2:16][CH2:17][CH2:18][C:19](=[O:20])[OH:21])[n:22][c:23]2[c:24]1[cH:25][cH:26][cH:27][cH:28]2\"},\"mapped_reaction_smiles\":\"CC[O:21][C:19]([CH2:18][CH2:17][CH2:16][S:15][c:14]1[n:13]([CH2:12][c:11]2[c:3]3[c:2]([CH3:1])[cH:7][cH:6][cH:5][c:4]3[cH:8][cH:9][cH:10]2)[c:24]2[c:23]([n:22]1)[cH:28][cH:27][cH:26][cH:25]2)=[O:20]>CO.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na+].O>[CH3:1][c:2]1[c:3]2[c:4]([cH:5][cH:6][cH:7]1)[cH:8][cH:9][cH:10][c:11]2[CH2:12][n:13]1[c:14]([S:15][CH2:16][CH2:17][CH2:18][C:19](=[O:20])[OH:21])[n:22][c:23]2[c:24]1[cH:25][cH:26][cH:27][cH:28]2\"}",
"reactionStep": {
"id": "sa_6e9ee3c3f0ab053dd083a156",
"reactionHash": "522a4fb0587411a55d80f2bd1d9aea76cbee7870e6bdc30d8edeedc04e1e2c07"
},
"children": [
{
"id": "2685",
"routeId": "sa_6b961e98ccdfcf72e625b4d7",
"moleculeId": "sa_d1019e35aa78c9ba7301f6e1",
"parentId": "2684",
"isLeaf": false,
"molecule": {
"id": "sa_d1019e35aa78c9ba7301f6e1",
"inchikey": "RWLTZRIJPFVLHK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCSc1nc2ccccc2n1Cc1cccc2cccc(C)c12"
},
"smiles": "CCOC(=O)CCCSc1nc2ccccc2n1Cc1cccc2cccc(C)c12",
"reactionStepId": "sa_1219565b0b92581df37860d5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20030083315A1;0160;71203\",\"rsmi\":\"Br[CH2:19][c:20]1[cH:21][cH:22][cH:23][c:24]2[cH:25][cH:26][cH:27][c:28]([CH3:29])[c:30]12.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][S:9][c:10]1[n:11][c:12]2[c:13]([cH:14][cH:15][cH:16][cH:17]2)[nH:18]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][S:9][c:10]1[n:11][c:12]2[c:13]([cH:14][cH:15][cH:16][cH:17]2)[n:18]1[CH2:19][c:20]1[cH:21][cH:22][cH:23][c:24]2[cH:25][cH:26][cH:27][c:28]([CH3:29])[c:30]12\"},\"mapped_reaction_smiles\":\"Br[CH2:19][c:20]1[cH:21][cH:22][cH:23][c:24]2[cH:25][cH:26][cH:27][c:28]([CH3:29])[c:30]12.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][S:9][c:10]1[n:11][c:12]2[c:13]([cH:14][cH:15][cH:16][cH:17]2)[nH:18]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][S:9][c:10]1[n:11][c:12]2[c:13]([cH:14][cH:15][cH:16][cH:17]2)[n:18]1[CH2:19][c:20]1[cH:21][cH:22][cH:23][c:24]2[cH:25][cH:26][cH:27][c:28]([CH3:29])[c:30]12\"}",
"reactionStep": {
"id": "sa_1219565b0b92581df37860d5",
"reactionHash": "24a7dbc8ec88b3c10329294f77f12ed4da5afb4a6e46228231ac05436c3f81c7"
},
"children": [
{
"id": "2686",
"routeId": "sa_6b961e98ccdfcf72e625b4d7",
"moleculeId": "sa_327de34f6f6ddd4b4c4e8a36",
"parentId": "2685",
"isLeaf": false,
"molecule": {
"id": "sa_327de34f6f6ddd4b4c4e8a36",
"inchikey": "YWHWIWITJVJDJZ-UHFFFAOYSA-N",
"smiles": "Cc1cccc2cccc(CBr)c12"
},
"smiles": "Cc1cccc2cccc(CBr)c12",
"reactionStepId": "sa_a89603c98ddd4fc5a3ed5801",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20030083315A1;0158;71202\",\"rsmi\":\"O=C1CCC(=O)N1[Br:13].[CH3:1][c:2]1[c:3]2[c:4]([cH:5][cH:6][cH:7]1)[cH:8][cH:9][cH:10][c:11]2[CH3:12]>CC(C)(C#N)N=NC(C)(C)C#N.ClC(Cl)(Cl)Cl>[CH3:1][c:2]1[c:3]2[c:4]([cH:5][cH:6][cH:7]1)[cH:8][cH:9][cH:10][c:11]2[CH2:12][Br:13]\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Br:13].[CH3:1][c:2]1[c:3]2[c:4]([cH:5][cH:6][cH:7]1)[cH:8][cH:9][cH:10][c:11]2[CH3:12]>CC(C)(C#N)N=NC(C)(C)C#N.ClC(Cl)(Cl)Cl>[CH3:1][c:2]1[c:3]2[c:4]([cH:5][cH:6][cH:7]1)[cH:8][cH:9][cH:10][c:11]2[CH2:12][Br:13]\"}",
"reactionStep": {
"id": "sa_a89603c98ddd4fc5a3ed5801",
"reactionHash": "f375577e8b50725d0674ad41bfa7b3004688cd038fb6e8d37854adb59f6a3703"
},
"children": [
{
"id": "2687",
"routeId": "sa_6b961e98ccdfcf72e625b4d7",
"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "2686",
"isLeaf": true,
"molecule": {
"id": "sa_ccdcf23ac83e7a68bfa4f2e5",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"smiles": "O=C1CCC(=O)N1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2688",
"routeId": "sa_6b961e98ccdfcf72e625b4d7",
"moleculeId": "sa_066878fd2393e107ab065aac",
"parentId": "2686",
"isLeaf": true,
"molecule": {
"id": "sa_066878fd2393e107ab065aac",
"inchikey": "XAABPYINPXYOLM-UHFFFAOYSA-N",
"smiles": "Cc1cccc2cccc(C)c12"
},
"smiles": "Cc1cccc2cccc(C)c12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "2689",
"routeId": "sa_6b961e98ccdfcf72e625b4d7",
"moleculeId": "sa_3d6a716772d6ec201345e688",
"parentId": "2685",
"isLeaf": false,
"molecule": {
"id": "sa_3d6a716772d6ec201345e688",
"inchikey": "ZLLRWPQQYDNJQS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCSc1nc2ccccc2[nH]1"
},
"smiles": "CCOC(=O)CCCSc1nc2ccccc2[nH]1",
"reactionStepId": "sa_8dc6280e03c03054636ce99f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20030083315A1;0149;71198\",\"rsmi\":\"Br[CH2:8][CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[SH:9][c:10]1[n:11][c:12]2[c:13]([cH:14][cH:15][cH:16][cH:17]2)[nH:18]1>CCN(CC)CC.Cc1ccccc1.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][S:9][c:10]1[n:11][c:12]2[c:13]([cH:14][cH:15][cH:16][cH:17]2)[nH:18]1\"},\"mapped_reaction_smiles\":\"Br[CH2:8][CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[SH:9][c:10]1[n:11][c:12]2[c:13]([cH:14][cH:15][cH:16][cH:17]2)[nH:18]1>CCN(CC)CC.Cc1ccccc1.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][S:9][c:10]1[n:11][c:12]2[c:13]([cH:14][cH:15][cH:16][cH:17]2)[nH:18]1\"}",
"reactionStep": {
"id": "sa_8dc6280e03c03054636ce99f",
"reactionHash": "4ecfa639c9eab0ccfb55845a5a2954cf74c165300507efaeaf40bc40335b67c2"
},
"children": [
{
"id": "2690",
"routeId": "sa_6b961e98ccdfcf72e625b4d7",
"moleculeId": "sa_cf09d7d796f576065b11682f",
"parentId": "2689",
"isLeaf": true,
"molecule": {
"id": "sa_cf09d7d796f576065b11682f",
"inchikey": "XBPOBCXHALHJFP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCBr"
},
"smiles": "CCOC(=O)CCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2691",
"routeId": "sa_6b961e98ccdfcf72e625b4d7",
"moleculeId": "sa_40b64d20223d1358efada2f7",
"parentId": "2689",
"isLeaf": true,
"molecule": {
"id": "sa_40b64d20223d1358efada2f7",
"inchikey": "YHMYGUUIMTVXNW-UHFFFAOYSA-N",
"smiles": "Sc1nc2ccccc2[nH]1"
},
"smiles": "Sc1nc2ccccc2[nH]1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}