Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc(-n2c(C)ccc2C)nc(CCCCCCCCCCOCc2ccccc2)c1OCc1ccccc1
InChiKey
RKACIEOFFYFIOP-UHFFFAOYSA-N
Route Signature
a30fdc55a63171b7a64a3a0b9f30c0d6a83decb5616c8182a1fbbf8f9f39f73b
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_1cbdf1a3908c36df0c7f28c9",
"signature": "a30fdc55a63171b7a64a3a0b9f30c0d6a83decb5616c8182a1fbbf8f9f39f73b",
"contentHash": "a5158c53b922efd4b44f6eec501c7fe50edb26e2f033c242c6679367b036c4f7",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_19f6b8e9dd38b29f4bc5da71",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-06679",
"moleculeId": "sa_0238f52ebec2c6171981956a",
"smiles": "Cc1nc(-n2c(C)ccc2C)nc(CCCCCCCCCCOCc2ccccc2)c1OCc1ccccc1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_0238f52ebec2c6171981956a",
"inchikey": "RKACIEOFFYFIOP-UHFFFAOYSA-N",
"smiles": "Cc1nc(-n2c(C)ccc2C)nc(CCCCCCCCCCOCc2ccccc2)c1OCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11654",
"routeId": "sa_1cbdf1a3908c36df0c7f28c9",
"moleculeId": "sa_0238f52ebec2c6171981956a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_0238f52ebec2c6171981956a",
"inchikey": "RKACIEOFFYFIOP-UHFFFAOYSA-N",
"smiles": "Cc1nc(-n2c(C)ccc2C)nc(CCCCCCCCCCOCc2ccccc2)c1OCc1ccccc1"
},
"smiles": "Cc1nc(-n2c(C)ccc2C)nc(CCCCCCCCCCOCc2ccccc2)c1OCc1ccccc1",
"reactionStepId": "sa_2d49fc9aed9f0d6a30b4d475",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08952025B2;0198;1576355\",\"rsmi\":\"Br[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][O:21][CH2:22][c:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1.[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH3:6])[n:7]1-[c:8]1[n:9][c:10]([CH3:11])[c:29]([O:30][CH2:31][c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)[c:38]([CH3:39])[n:40]1>C1CCOC1.CCCCC.[Li]CCCC>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH3:6])[n:7]1-[c:8]1[n:9][c:10]([CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][O:21][CH2:22][c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[c:29]([O:30][CH2:31][c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)[c:38]([CH3:39])[n:40]1\"},\"mapped_reaction_smiles\":\"Br[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][O:21][CH2:22][c:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1.[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH3:6])[n:7]1-[c:8]1[n:9][c:10]([CH3:11])[c:29]([O:30][CH2:31][c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)[c:38]([CH3:39])[n:40]1>C1CCOC1.CCCCC.[Li]CCCC>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH3:6])[n:7]1-[c:8]1[n:9][c:10]([CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][O:21][CH2:22][c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[c:29]([O:30][CH2:31][c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)[c:38]([CH3:39])[n:40]1\"}",
"reactionStep": {
"id": "sa_2d49fc9aed9f0d6a30b4d475",
"reactionHash": "2261f86df1c6f6b53f2362b2e325858f77f1396b129d13e173babad355914516"
},
"children": [
{
"id": "11655",
"routeId": "sa_1cbdf1a3908c36df0c7f28c9",
"moleculeId": "sa_a13400eb9b2d47dc61e52e93",
"parentId": "11654",
"isLeaf": false,
"molecule": {
"id": "sa_a13400eb9b2d47dc61e52e93",
"inchikey": "GAWPLFRGGVSXPU-UHFFFAOYSA-N",
"smiles": "BrCCCCCCCCCOCc1ccccc1"
},
"smiles": "BrCCCCCCCCCOCc1ccccc1",
"reactionStepId": "sa_22311917c4404793921e0128",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08952025B2;0186;1576350\",\"rsmi\":\"Br[CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1.[Br:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][OH:11]>C1CCOC1.[HH].[Na+]>[Br:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"Br[CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1.[Br:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][OH:11]>C1CCOC1.[HH].[Na+]>[Br:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_22311917c4404793921e0128",
"reactionHash": "db9124eed7546650fcfc3c578ddb5e479fb4d1d4ff3589e4ab286c0c84594ea3"
},
"children": [
{
"id": "11656",
"routeId": "sa_1cbdf1a3908c36df0c7f28c9",
"moleculeId": "sa_4ff2e4de9d80150de333c065",
"parentId": "11655",
"isLeaf": true,
"molecule": {
"id": "sa_4ff2e4de9d80150de333c065",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"smiles": "BrCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11657",
"routeId": "sa_1cbdf1a3908c36df0c7f28c9",
"moleculeId": "sa_5e6d9a8844bce143b92635a3",
"parentId": "11655",
"isLeaf": true,
"molecule": {
"id": "sa_5e6d9a8844bce143b92635a3",
"inchikey": "USJDOLXCPFASNV-UHFFFAOYSA-N",
"smiles": "OCCCCCCCCCBr"
},
"smiles": "OCCCCCCCCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11658",
"routeId": "sa_1cbdf1a3908c36df0c7f28c9",
"moleculeId": "sa_bb0162cdb804a0ee5de40f38",
"parentId": "11654",
"isLeaf": false,
"molecule": {
"id": "sa_bb0162cdb804a0ee5de40f38",
"inchikey": "GVMVRAQKMTXMEB-UHFFFAOYSA-N",
"smiles": "Cc1nc(-n2c(C)ccc2C)nc(C)c1OCc1ccccc1"
},
"smiles": "Cc1nc(-n2c(C)ccc2C)nc(C)c1OCc1ccccc1",
"reactionStepId": "sa_b06cd1b3a657b92678f03191",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08952025B2;0196;1576354\",\"rsmi\":\"Br[CH2:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1.[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH3:6])[n:7]1-[c:8]1[n:9][c:10]([CH3:11])[c:12]([OH:13])[c:21]([CH3:22])[n:23]1>C1CCOC1.O.[HH].[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH3:6])[n:7]1-[c:8]1[n:9][c:10]([CH3:11])[c:12]([O:13][CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[c:21]([CH3:22])[n:23]1\"},\"mapped_reaction_smiles\":\"Br[CH2:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1.[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH3:6])[n:7]1-[c:8]1[n:9][c:10]([CH3:11])[c:12]([OH:13])[c:21]([CH3:22])[n:23]1>C1CCOC1.O.[HH].[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH3:6])[n:7]1-[c:8]1[n:9][c:10]([CH3:11])[c:12]([O:13][CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[c:21]([CH3:22])[n:23]1\"}",
"reactionStep": {
"id": "sa_b06cd1b3a657b92678f03191",
"reactionHash": "3ca1c89bf84b3fab4de78e7bf400cb6ed0d04a26be426614bef100e138b71323"
},
"children": [
{
"id": "11659",
"routeId": "sa_1cbdf1a3908c36df0c7f28c9",
"moleculeId": "sa_4ff2e4de9d80150de333c065",
"parentId": "11658",
"isLeaf": true,
"molecule": {
"id": "sa_4ff2e4de9d80150de333c065",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"smiles": "BrCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11660",
"routeId": "sa_1cbdf1a3908c36df0c7f28c9",
"moleculeId": "sa_cf6b0366ed56cdc6cdb019c5",
"parentId": "11658",
"isLeaf": true,
"molecule": {
"id": "sa_cf6b0366ed56cdc6cdb019c5",
"inchikey": "CMKGLFYNJQQBHI-UHFFFAOYSA-N",
"smiles": "Cc1nc(-n2c(C)ccc2C)nc(C)c1O"
},
"smiles": "Cc1nc(-n2c(C)ccc2C)nc(C)c1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}