Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCn1nc(C)cc1CCCNC(=O)CCc1ccc(C(F)(F)F)cc1F
InChiKey
ZYXKNPANLAKGMS-UHFFFAOYSA-N
Route Signature
9f0ae53a991f6ea5f99a9775299a041f86ab7282106591dd19a87c16ea5ba6e9
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_6075b096c90b2b97e3bb2309",
"signature": "9f0ae53a991f6ea5f99a9775299a041f86ab7282106591dd19a87c16ea5ba6e9",
"contentHash": "40d60cf62ee67a7f592696d724c91c391af9f9b91f0bd68dfb627355f4133d59",
"length": 3,
"isConvergent": true
},
"target": {
"id": "sa_315d84804d24a7b983a8d1c7",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-06523",
"moleculeId": "sa_6760b46534f9ee50c96cd526",
"smiles": "CCn1nc(C)cc1CCCNC(=O)CCc1ccc(C(F)(F)F)cc1F",
"routeLength": 3,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_6760b46534f9ee50c96cd526",
"inchikey": "ZYXKNPANLAKGMS-UHFFFAOYSA-N",
"smiles": "CCn1nc(C)cc1CCCNC(=O)CCc1ccc(C(F)(F)F)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11612",
"routeId": "sa_6075b096c90b2b97e3bb2309",
"moleculeId": "sa_6760b46534f9ee50c96cd526",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_6760b46534f9ee50c96cd526",
"inchikey": "ZYXKNPANLAKGMS-UHFFFAOYSA-N",
"smiles": "CCn1nc(C)cc1CCCNC(=O)CCc1ccc(C(F)(F)F)cc1F"
},
"smiles": "CCn1nc(C)cc1CCCNC(=O)CCc1ccc(C(F)(F)F)cc1F",
"reactionStepId": "sa_1c47df27461d29c6f621c49c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100029617A1;0117;829199\",\"rsmi\":\"O[C:13](=[O:14])[CH2:15][CH2:16][c:17]1[c:18]([F:19])[cH:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27]1.[CH3:1][CH2:2][n:3]1[n:4][c:5]([CH3:6])[cH:7][c:8]1[CH2:9][CH2:10][CH2:11][NH2:12]>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C=O.F[PH](F)(F)(F)(F)F.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1>[CH3:1][CH2:2][n:3]1[n:4][c:5]([CH3:6])[cH:7][c:8]1[CH2:9][CH2:10][CH2:11][NH:12][C:13](=[O:14])[CH2:15][CH2:16][c:17]1[c:18]([F:19])[cH:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27]1\"},\"mapped_reaction_smiles\":\"O[C:13](=[O:14])[CH2:15][CH2:16][c:17]1[c:18]([F:19])[cH:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27]1.[CH3:1][CH2:2][n:3]1[n:4][c:5]([CH3:6])[cH:7][c:8]1[CH2:9][CH2:10][CH2:11][NH2:12]>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C=O.F[PH](F)(F)(F)(F)F.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1>[CH3:1][CH2:2][n:3]1[n:4][c:5]([CH3:6])[cH:7][c:8]1[CH2:9][CH2:10][CH2:11][NH:12][C:13](=[O:14])[CH2:15][CH2:16][c:17]1[c:18]([F:19])[cH:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27]1\"}",
"reactionStep": {
"id": "sa_1c47df27461d29c6f621c49c",
"reactionHash": "c9c9a64b8119a04f86df26c0402f6467198b44f2d96cd7434af2b5cc6cc8e179"
},
"children": [
{
"id": "11613",
"routeId": "sa_6075b096c90b2b97e3bb2309",
"moleculeId": "sa_634f743d5d0bfed1c4557a29",
"parentId": "11612",
"isLeaf": false,
"molecule": {
"id": "sa_634f743d5d0bfed1c4557a29",
"inchikey": "QMWPFJAQAQWUMS-UHFFFAOYSA-N",
"smiles": "O=C(O)CCc1ccc(C(F)(F)F)cc1F"
},
"smiles": "O=C(O)CCc1ccc(C(F)(F)F)cc1F",
"reactionStepId": "sa_fd705901f0373780ead6e024",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100029617A1;0106;829190\",\"rsmi\":\"[O:1]=[C:2]([OH:3])[CH:4]=[CH:5][c:6]1[c:7]([F:8])[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]1>C.CO.[Pd]>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][c:6]1[c:7]([F:8])[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"[O:1]=[C:2]([OH:3])[CH:4]=[CH:5][c:6]1[c:7]([F:8])[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]1>C.CO.[Pd]>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][c:6]1[c:7]([F:8])[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_fd705901f0373780ead6e024",
"reactionHash": "97ab8b58088176b5df79e06727d6cb036a3f91c9c9662ca011ff9805938ca830"
},
"children": [
{
"id": "11614",
"routeId": "sa_6075b096c90b2b97e3bb2309",
"moleculeId": "sa_fe654344de765cd669ebc5e6",
"parentId": "11613",
"isLeaf": false,
"molecule": {
"id": "sa_fe654344de765cd669ebc5e6",
"inchikey": "HWBLGORXWYIISR-UHFFFAOYSA-N",
"smiles": "O=C(O)C=Cc1ccc(C(F)(F)F)cc1F"
},
"smiles": "O=C(O)C=Cc1ccc(C(F)(F)F)cc1F",
"reactionStepId": "sa_2717b2810f99b3fc2dfb45c7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100029617A1;0105;829189\",\"rsmi\":\"O=C(O)[CH2:4][C:2](=[O:1])[OH:3].O=[CH:5][c:6]1[c:7]([F:8])[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]1>C1CCNCC1.Cl.O.c1ccncc1>[O:1]=[C:2]([OH:3])[CH:4]=[CH:5][c:6]1[c:7]([F:8])[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"O=C(O)[CH2:4][C:2](=[O:1])[OH:3].O=[CH:5][c:6]1[c:7]([F:8])[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]1>C1CCNCC1.Cl.O.c1ccncc1>[O:1]=[C:2]([OH:3])[CH:4]=[CH:5][c:6]1[c:7]([F:8])[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_2717b2810f99b3fc2dfb45c7",
"reactionHash": "5016397e8da54021814e27fcc84d5e1de3918724fbeb93581a078caae88cc630"
},
"children": [
{
"id": "11615",
"routeId": "sa_6075b096c90b2b97e3bb2309",
"moleculeId": "sa_9ce6e31c398a7cec41a4b071",
"parentId": "11614",
"isLeaf": true,
"molecule": {
"id": "sa_9ce6e31c398a7cec41a4b071",
"inchikey": "KFEHNXLFIGPWNB-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(C(F)(F)F)cc1F"
},
"smiles": "O=Cc1ccc(C(F)(F)F)cc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11616",
"routeId": "sa_6075b096c90b2b97e3bb2309",
"moleculeId": "sa_4a1b0ed29ccb7ff1c5d04fc6",
"parentId": "11614",
"isLeaf": true,
"molecule": {
"id": "sa_4a1b0ed29ccb7ff1c5d04fc6",
"inchikey": "OFOBLEOULBTSOW-UHFFFAOYSA-N",
"smiles": "O=C(O)CC(=O)O"
},
"smiles": "O=C(O)CC(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "11617",
"routeId": "sa_6075b096c90b2b97e3bb2309",
"moleculeId": "sa_d18e405251f5283c7d574b2b",
"parentId": "11612",
"isLeaf": false,
"molecule": {
"id": "sa_d18e405251f5283c7d574b2b",
"inchikey": "XSVKOZDVHLAWHR-UHFFFAOYSA-N",
"smiles": "CCn1nc(C)cc1CCCN"
},
"smiles": "CCn1nc(C)cc1CCCN",
"reactionStepId": "sa_91afb86cd433c57c8fc5de23",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100029617A1;0102;829186\",\"rsmi\":\"O=C(OCc1ccccc1)[NH:12][CH2:11][CH2:10][CH2:9][c:8]1[n:3]([CH2:2][CH3:1])[n:4][c:5]([CH3:6])[cH:7]1>CO.[Pd]>[CH3:1][CH2:2][n:3]1[n:4][c:5]([CH3:6])[cH:7][c:8]1[CH2:9][CH2:10][CH2:11][NH2:12]\"},\"mapped_reaction_smiles\":\"O=C(OCc1ccccc1)[NH:12][CH2:11][CH2:10][CH2:9][c:8]1[n:3]([CH2:2][CH3:1])[n:4][c:5]([CH3:6])[cH:7]1>CO.[Pd]>[CH3:1][CH2:2][n:3]1[n:4][c:5]([CH3:6])[cH:7][c:8]1[CH2:9][CH2:10][CH2:11][NH2:12]\"}",
"reactionStep": {
"id": "sa_91afb86cd433c57c8fc5de23",
"reactionHash": "ce5804b648b16264f78a0728edb364a1b4fd785ffb84a0d783e7717b868b4b77"
},
"children": [
{
"id": "11618",
"routeId": "sa_6075b096c90b2b97e3bb2309",
"moleculeId": "sa_376caeaca1501aea476274ea",
"parentId": "11617",
"isLeaf": true,
"molecule": {
"id": "sa_376caeaca1501aea476274ea",
"inchikey": "XCDFVOADUUTNEH-UHFFFAOYSA-N",
"smiles": "CCn1nc(C)cc1CCCNC(=O)OCc1ccccc1"
},
"smiles": "CCn1nc(C)cc1CCCNC(=O)OCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}