Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#CCCNCCC1COc2ccccc2C1
InChiKey
SBRGGXXILZBWHV-UHFFFAOYSA-N
Route Signature
be1507347ae02c46b86c15f91e23805b5514b766bc00acb8480e8948243a03a2
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_bef8ea05cc5621583dd56e42",
"signature": "be1507347ae02c46b86c15f91e23805b5514b766bc00acb8480e8948243a03a2",
"contentHash": "019158509e94a52bff70b6bf986ecdc56629ebf561cfefcb287e2b436b4d271f",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_f8553e8a1effb27c4634faf5",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-04212",
"moleculeId": "sa_2261cb949caa5a8cbdc3f1c4",
"smiles": "N#CCCNCCC1COc2ccccc2C1",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_2261cb949caa5a8cbdc3f1c4",
"inchikey": "SBRGGXXILZBWHV-UHFFFAOYSA-N",
"smiles": "N#CCCNCCC1COc2ccccc2C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15417",
"routeId": "sa_bef8ea05cc5621583dd56e42",
"moleculeId": "sa_2261cb949caa5a8cbdc3f1c4",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2261cb949caa5a8cbdc3f1c4",
"inchikey": "SBRGGXXILZBWHV-UHFFFAOYSA-N",
"smiles": "N#CCCNCCC1COc2ccccc2C1"
},
"smiles": "N#CCCNCCC1COc2ccccc2C1",
"reactionStepId": "sa_c4d9a5395909c4335051d16b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05112855;;250905\",\"rsmi\":\"[N:1]#[C:2][CH:3]=[CH2:4].[NH2:5][CH2:6][CH2:7][CH:8]1[CH2:9][O:10][c:11]2[cH:12][cH:13][cH:14][cH:15][c:16]2[CH2:17]1>CCN(CC)CC.CO>[N:1]#[C:2][CH2:3][CH2:4][NH:5][CH2:6][CH2:7][CH:8]1[CH2:9][O:10][c:11]2[cH:12][cH:13][cH:14][cH:15][c:16]2[CH2:17]1\"},\"mapped_reaction_smiles\":\"[N:1]#[C:2][CH:3]=[CH2:4].[NH2:5][CH2:6][CH2:7][CH:8]1[CH2:9][O:10][c:11]2[cH:12][cH:13][cH:14][cH:15][c:16]2[CH2:17]1>CCN(CC)CC.CO>[N:1]#[C:2][CH2:3][CH2:4][NH:5][CH2:6][CH2:7][CH:8]1[CH2:9][O:10][c:11]2[cH:12][cH:13][cH:14][cH:15][c:16]2[CH2:17]1\"}",
"reactionStep": {
"id": "sa_c4d9a5395909c4335051d16b",
"reactionHash": "c703dc9cceccb7d92bb25947b0b00442dd6258d2017f78203151c40997f300f3"
},
"children": [
{
"id": "15418",
"routeId": "sa_bef8ea05cc5621583dd56e42",
"moleculeId": "sa_484ec95d5638774e6950ec8c",
"parentId": "15417",
"isLeaf": true,
"molecule": {
"id": "sa_484ec95d5638774e6950ec8c",
"inchikey": "NLHHRLWOUZZQLW-UHFFFAOYSA-N",
"smiles": "C=CC#N"
},
"smiles": "C=CC#N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15419",
"routeId": "sa_bef8ea05cc5621583dd56e42",
"moleculeId": "sa_c823809da5818dba66b2e29a",
"parentId": "15417",
"isLeaf": false,
"molecule": {
"id": "sa_c823809da5818dba66b2e29a",
"inchikey": "XAMCLXSAUBMQKG-UHFFFAOYSA-N",
"smiles": "NCCC1COc2ccccc2C1"
},
"smiles": "NCCC1COc2ccccc2C1",
"reactionStepId": "sa_3c410d99b37caf9d27864eb1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05112855;;250870\",\"rsmi\":\"[N:1]#[C:2][CH2:3][CH:4]1[CH2:5][O:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]2[CH2:13]1>C1CCOC1.CCOCC.O.[Al+3].[Al+3].Cl.Cl.Cl.[HH].[HH].[HH].[HH].[Li+].[Na+].O>[NH2:1][CH2:2][CH2:3][CH:4]1[CH2:5][O:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]2[CH2:13]1\"},\"mapped_reaction_smiles\":\"[N:1]#[C:2][CH2:3][CH:4]1[CH2:5][O:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]2[CH2:13]1>C1CCOC1.CCOCC.O.[Al+3].[Al+3].Cl.Cl.Cl.[HH].[HH].[HH].[HH].[Li+].[Na+].O>[NH2:1][CH2:2][CH2:3][CH:4]1[CH2:5][O:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]2[CH2:13]1\"}",
"reactionStep": {
"id": "sa_3c410d99b37caf9d27864eb1",
"reactionHash": "9a6760371ef0d1bcf9c3daad028e2480accefc18fb43fd4f4636328700129b93"
},
"children": [
{
"id": "15420",
"routeId": "sa_bef8ea05cc5621583dd56e42",
"moleculeId": "sa_704f72b894c6bb4e0676f473",
"parentId": "15419",
"isLeaf": false,
"molecule": {
"id": "sa_704f72b894c6bb4e0676f473",
"inchikey": "FUJPHBGPWPWNPW-UHFFFAOYSA-N",
"smiles": "N#CCC1COc2ccccc2C1"
},
"smiles": "N#CCC1COc2ccccc2C1",
"reactionStepId": "sa_073d1fc6ca883a3185eb40c7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05112855;;250869\",\"rsmi\":\"Cc1ccc(S(=O)(=O)O[CH2:3][CH:4]2[CH2:5][O:6][c:7]3[cH:8][cH:9][cH:10][cH:11][c:12]3[CH2:13]2)cc1.[N:1]#[CH:2]>CS(C)=O.[K+]>[N:1]#[C:2][CH2:3][CH:4]1[CH2:5][O:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]2[CH2:13]1\"},\"mapped_reaction_smiles\":\"Cc1ccc(S(=O)(=O)O[CH2:3][CH:4]2[CH2:5][O:6][c:7]3[cH:8][cH:9][cH:10][cH:11][c:12]3[CH2:13]2)cc1.[N:1]#[CH:2]>CS(C)=O.[K+]>[N:1]#[C:2][CH2:3][CH:4]1[CH2:5][O:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]2[CH2:13]1\"}",
"reactionStep": {
"id": "sa_073d1fc6ca883a3185eb40c7",
"reactionHash": "225fa9bd1633716f8872cc926391207dd9977795ec0ec67ad31b990a492d985b"
},
"children": [
{
"id": "15421",
"routeId": "sa_bef8ea05cc5621583dd56e42",
"moleculeId": "sa_5995aff3aeff665a1f3e984d",
"parentId": "15420",
"isLeaf": true,
"molecule": {
"id": "sa_5995aff3aeff665a1f3e984d",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"smiles": "C#N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15422",
"routeId": "sa_bef8ea05cc5621583dd56e42",
"moleculeId": "sa_19910999532ca971f1cbcac1",
"parentId": "15420",
"isLeaf": false,
"molecule": {
"id": "sa_19910999532ca971f1cbcac1",
"inchikey": "RUHGAFLTZAJEQS-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)OCC2COc3ccccc3C2)cc1"
},
"smiles": "Cc1ccc(S(=O)(=O)OCC2COc3ccccc3C2)cc1",
"reactionStepId": "sa_527892e73ad51ab3553523f8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05112855;;250866\",\"rsmi\":\"Cl[S:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:22][cH:21]1)(=[O:7])=[O:8].[OH:9][CH2:10][CH:11]1[CH2:12][O:13][c:14]2[cH:15][cH:16][cH:17][cH:18][c:19]2[CH2:20]1>c1ccncc1>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[O:9][CH2:10][CH:11]2[CH2:12][O:13][c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[CH2:20]2)[cH:21][cH:22]1\"},\"mapped_reaction_smiles\":\"Cl[S:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:22][cH:21]1)(=[O:7])=[O:8].[OH:9][CH2:10][CH:11]1[CH2:12][O:13][c:14]2[cH:15][cH:16][cH:17][cH:18][c:19]2[CH2:20]1>c1ccncc1>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[O:9][CH2:10][CH:11]2[CH2:12][O:13][c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[CH2:20]2)[cH:21][cH:22]1\"}",
"reactionStep": {
"id": "sa_527892e73ad51ab3553523f8",
"reactionHash": "2004b3de2f7ad84fe1f39d4abe8b3704ddb724f91df0dfbb641895bb504f2921"
},
"children": [
{
"id": "15423",
"routeId": "sa_bef8ea05cc5621583dd56e42",
"moleculeId": "sa_e096f73c2e135b1406615645",
"parentId": "15422",
"isLeaf": true,
"molecule": {
"id": "sa_e096f73c2e135b1406615645",
"inchikey": "UPDSWAQIQZFOLF-UHFFFAOYSA-N",
"smiles": "OCC1COc2ccccc2C1"
},
"smiles": "OCC1COc2ccccc2C1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15424",
"routeId": "sa_bef8ea05cc5621583dd56e42",
"moleculeId": "sa_28189ad2d33238c7f987ecf5",
"parentId": "15422",
"isLeaf": true,
"molecule": {
"id": "sa_28189ad2d33238c7f987ecf5",
"inchikey": "YYROPELSRYBVMQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1"
},
"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}