Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)COc1ccc(Sc2cc(C#Cc3ccc(Cl)cc3)cc(OCCCN3CCCCC3)c2)cc1Cl
InChiKey
NSJJNCDESQJTIQ-UHFFFAOYSA-N
Route Signature
3e89ce5cac997097c19f99d9fe1a15566471c592b9efa6a9e79f44273f5c9b03
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_25858c5dfbe8e0d6a821508f",
"signature": "3e89ce5cac997097c19f99d9fe1a15566471c592b9efa6a9e79f44273f5c9b03",
"contentHash": "0064a5da529c8f99aa61844a9eddba9d90793dbc0e87e2d883640b44a1042a0a",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_0d2724b271f9e505cd380df7",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08972",
"moleculeId": "sa_3d62bf2a627c8f8ed4f5cb68",
"smiles": "O=C(O)COc1ccc(Sc2cc(C#Cc3ccc(Cl)cc3)cc(OCCCN3CCCCC3)c2)cc1Cl",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_3d62bf2a627c8f8ed4f5cb68",
"inchikey": "NSJJNCDESQJTIQ-UHFFFAOYSA-N",
"smiles": "O=C(O)COc1ccc(Sc2cc(C#Cc3ccc(Cl)cc3)cc(OCCCN3CCCCC3)c2)cc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16512",
"routeId": "sa_25858c5dfbe8e0d6a821508f",
"moleculeId": "sa_3d62bf2a627c8f8ed4f5cb68",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_3d62bf2a627c8f8ed4f5cb68",
"inchikey": "NSJJNCDESQJTIQ-UHFFFAOYSA-N",
"smiles": "O=C(O)COc1ccc(Sc2cc(C#Cc3ccc(Cl)cc3)cc(OCCCN3CCCCC3)c2)cc1Cl"
},
"smiles": "O=C(O)COc1ccc(Sc2cc(C#Cc3ccc(Cl)cc3)cc(OCCCN3CCCCC3)c2)cc1Cl",
"reactionStepId": "sa_4a1c680f38dbcc2d4a660858",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090192162A1;0513;743222\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH2:4][O:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([S:11][c:12]2[cH:13][c:14]([C:15]#[C:16][c:17]3[cH:18][cH:19][c:20]([Cl:21])[cH:22][cH:23]3)[cH:24][c:25]([O:26][CH2:27][CH2:28][CH2:29][N:30]3[CH2:31][CH2:32][CH2:33][CH2:34][CH2:35]3)[cH:36]2)[cH:37][cH:38]1>CCO.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na+].O>[O:1]=[C:2]([OH:3])[CH2:4][O:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([S:11][c:12]2[cH:13][c:14]([C:15]#[C:16][c:17]3[cH:18][cH:19][c:20]([Cl:21])[cH:22][cH:23]3)[cH:24][c:25]([O:26][CH2:27][CH2:28][CH2:29][N:30]3[CH2:31][CH2:32][CH2:33][CH2:34][CH2:35]3)[cH:36]2)[cH:37][cH:38]1\"},\"mapped_reaction_smiles\":\"CC[O:3][C:2](=[O:1])[CH2:4][O:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([S:11][c:12]2[cH:13][c:14]([C:15]#[C:16][c:17]3[cH:18][cH:19][c:20]([Cl:21])[cH:22][cH:23]3)[cH:24][c:25]([O:26][CH2:27][CH2:28][CH2:29][N:30]3[CH2:31][CH2:32][CH2:33][CH2:34][CH2:35]3)[cH:36]2)[cH:37][cH:38]1>CCO.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na+].O>[O:1]=[C:2]([OH:3])[CH2:4][O:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([S:11][c:12]2[cH:13][c:14]([C:15]#[C:16][c:17]3[cH:18][cH:19][c:20]([Cl:21])[cH:22][cH:23]3)[cH:24][c:25]([O:26][CH2:27][CH2:28][CH2:29][N:30]3[CH2:31][CH2:32][CH2:33][CH2:34][CH2:35]3)[cH:36]2)[cH:37][cH:38]1\"}",
"reactionStep": {
"id": "sa_4a1c680f38dbcc2d4a660858",
"reactionHash": "c7124c2af10f694368a45567593d253b96bc0efe9b8a92ef1f98e5bb5f7f1a2a"
},
"children": [
{
"id": "16513",
"routeId": "sa_25858c5dfbe8e0d6a821508f",
"moleculeId": "sa_aa52c6219b5bba3802c624a2",
"parentId": "16512",
"isLeaf": false,
"molecule": {
"id": "sa_aa52c6219b5bba3802c624a2",
"inchikey": "ZLZPIVCWDOWSLN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1ccc(Sc2cc(C#Cc3ccc(Cl)cc3)cc(OCCCN3CCCCC3)c2)cc1Cl"
},
"smiles": "CCOC(=O)COc1ccc(Sc2cc(C#Cc3ccc(Cl)cc3)cc(OCCCN3CCCCC3)c2)cc1Cl",
"reactionStepId": "sa_d916578061ab4ac62e3981a6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090192162A1;0512;743221\",\"rsmi\":\"O[CH2:29][CH2:30][CH2:31][N:32]1[CH2:33][CH2:34][CH2:35][CH2:36][CH2:37]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([Cl:10])[cH:11][c:12]([S:13][c:14]2[cH:15][c:16]([C:17]#[C:18][c:19]3[cH:20][cH:21][c:22]([Cl:23])[cH:24][cH:25]3)[cH:26][c:27]([OH:28])[cH:38]2)[cH:39][cH:40]1>C1CCOC1.CCCCP(CCCC)CCCC.O=C(N=NC(=O)N1CCCCC1)N1CCCCC1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([Cl:10])[cH:11][c:12]([S:13][c:14]2[cH:15][c:16]([C:17]#[C:18][c:19]3[cH:20][cH:21][c:22]([Cl:23])[cH:24][cH:25]3)[cH:26][c:27]([O:28][CH2:29][CH2:30][CH2:31][N:32]3[CH2:33][CH2:34][CH2:35][CH2:36][CH2:37]3)[cH:38]2)[cH:39][cH:40]1\"},\"mapped_reaction_smiles\":\"O[CH2:29][CH2:30][CH2:31][N:32]1[CH2:33][CH2:34][CH2:35][CH2:36][CH2:37]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([Cl:10])[cH:11][c:12]([S:13][c:14]2[cH:15][c:16]([C:17]#[C:18][c:19]3[cH:20][cH:21][c:22]([Cl:23])[cH:24][cH:25]3)[cH:26][c:27]([OH:28])[cH:38]2)[cH:39][cH:40]1>C1CCOC1.CCCCP(CCCC)CCCC.O=C(N=NC(=O)N1CCCCC1)N1CCCCC1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([Cl:10])[cH:11][c:12]([S:13][c:14]2[cH:15][c:16]([C:17]#[C:18][c:19]3[cH:20][cH:21][c:22]([Cl:23])[cH:24][cH:25]3)[cH:26][c:27]([O:28][CH2:29][CH2:30][CH2:31][N:32]3[CH2:33][CH2:34][CH2:35][CH2:36][CH2:37]3)[cH:38]2)[cH:39][cH:40]1\"}",
"reactionStep": {
"id": "sa_d916578061ab4ac62e3981a6",
"reactionHash": "bd0f8105703fb5bc3e85370f9f741a5fdcc040f393b365b059a4883863ed3da3"
},
"children": [
{
"id": "16514",
"routeId": "sa_25858c5dfbe8e0d6a821508f",
"moleculeId": "sa_6715fbb1eaf415c6a2d78526",
"parentId": "16513",
"isLeaf": true,
"molecule": {
"id": "sa_6715fbb1eaf415c6a2d78526",
"inchikey": "PLRXAFVBCHEMGD-UHFFFAOYSA-N",
"smiles": "OCCCN1CCCCC1"
},
"smiles": "OCCCN1CCCCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16515",
"routeId": "sa_25858c5dfbe8e0d6a821508f",
"moleculeId": "sa_c62bec28d9dacc70acd1371b",
"parentId": "16513",
"isLeaf": true,
"molecule": {
"id": "sa_c62bec28d9dacc70acd1371b",
"inchikey": "USLXTRFNKUFNFR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1ccc(Sc2cc(O)cc(C#Cc3ccc(Cl)cc3)c2)cc1Cl"
},
"smiles": "CCOC(=O)COc1ccc(Sc2cc(O)cc(C#Cc3ccc(Cl)cc3)c2)cc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}