Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)N1CCc2c(cc(-c3cccc(Cl)c3)c(=O)n2CC2CCC2)C1
InChiKey
OJAWDLHUANBZRO-UHFFFAOYSA-N
Route Signature
380521980b909945577903e02587528db81a2429a4ae8eade5c02b73e40844db
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_cb4a40a974d1d4cbd6dfd80a",
"signature": "380521980b909945577903e02587528db81a2429a4ae8eade5c02b73e40844db",
"contentHash": "221e197f38111536b53e72a556b6b141130a1cf417c7a5ff2d82267cbbc98392",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_1b83c0400ea2549ae2c0952f",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-04275",
"moleculeId": "sa_518693066936494a1450ed0e",
"smiles": "CS(=O)(=O)N1CCc2c(cc(-c3cccc(Cl)c3)c(=O)n2CC2CCC2)C1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_518693066936494a1450ed0e",
"inchikey": "OJAWDLHUANBZRO-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)N1CCc2c(cc(-c3cccc(Cl)c3)c(=O)n2CC2CCC2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15438",
"routeId": "sa_cb4a40a974d1d4cbd6dfd80a",
"moleculeId": "sa_518693066936494a1450ed0e",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_518693066936494a1450ed0e",
"inchikey": "OJAWDLHUANBZRO-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)N1CCc2c(cc(-c3cccc(Cl)c3)c(=O)n2CC2CCC2)C1"
},
"smiles": "CS(=O)(=O)N1CCc2c(cc(-c3cccc(Cl)c3)c(=O)n2CC2CCC2)C1",
"reactionStepId": "sa_ca69977a4e4df21bf6fedc2f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080161340A1;0130;587443\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[NH:5]1[CH2:6][CH2:7][c:8]2[c:9]([cH:10][c:11](-[c:12]3[cH:13][c:14]([Cl:15])[cH:16][cH:17][cH:18]3)[c:19](=[O:20])[n:21]2[CH2:22][CH:23]2[CH2:24][CH2:25][CH2:26]2)[CH2:27]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[N:5]1[CH2:6][CH2:7][c:8]2[c:9]([cH:10][c:11](-[c:12]3[cH:13][c:14]([Cl:15])[cH:16][cH:17][cH:18]3)[c:19](=[O:20])[n:21]2[CH2:22][CH:23]2[CH2:24][CH2:25][CH2:26]2)[CH2:27]1\"},\"mapped_reaction_smiles\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[NH:5]1[CH2:6][CH2:7][c:8]2[c:9]([cH:10][c:11](-[c:12]3[cH:13][c:14]([Cl:15])[cH:16][cH:17][cH:18]3)[c:19](=[O:20])[n:21]2[CH2:22][CH:23]2[CH2:24][CH2:25][CH2:26]2)[CH2:27]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[N:5]1[CH2:6][CH2:7][c:8]2[c:9]([cH:10][c:11](-[c:12]3[cH:13][c:14]([Cl:15])[cH:16][cH:17][cH:18]3)[c:19](=[O:20])[n:21]2[CH2:22][CH:23]2[CH2:24][CH2:25][CH2:26]2)[CH2:27]1\"}",
"reactionStep": {
"id": "sa_ca69977a4e4df21bf6fedc2f",
"reactionHash": "216c77411e00c846aa1f43db24c9e3377c3bb2ffe8d1c279c230646d2e8e8072"
},
"children": [
{
"id": "15439",
"routeId": "sa_cb4a40a974d1d4cbd6dfd80a",
"moleculeId": "sa_d2a31ea58046b00856f61ca5",
"parentId": "15438",
"isLeaf": true,
"molecule": {
"id": "sa_d2a31ea58046b00856f61ca5",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"smiles": "CS(=O)(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15440",
"routeId": "sa_cb4a40a974d1d4cbd6dfd80a",
"moleculeId": "sa_6ea297d76a161b92e20b32f0",
"parentId": "15438",
"isLeaf": false,
"molecule": {
"id": "sa_6ea297d76a161b92e20b32f0",
"inchikey": "RUFDFOXYIGFSNK-UHFFFAOYSA-N",
"smiles": "O=c1c(-c2cccc(Cl)c2)cc2c(n1CC1CCC1)CCNC2"
},
"smiles": "O=c1c(-c2cccc(Cl)c2)cc2c(n1CC1CCC1)CCNC2",
"reactionStepId": "sa_b0078b6f773ce4cb9e17b43a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080161340A1;0127;587442\",\"rsmi\":\"CC(C)(C)OC(=O)[N:16]1[CH2:15][CH2:14][c:13]2[c:12]([cH:11][c:3](-[c:4]3[cH:5][c:6]([Cl:7])[cH:8][cH:9][cH:10]3)[c:2](=[O:1])[n:18]2[CH2:19][CH:20]2[CH2:21][CH2:22][CH2:23]2)[CH2:17]1>ClCCl.O=C(O)C(F)(F)F>[O:1]=[c:2]1[c:3](-[c:4]2[cH:5][c:6]([Cl:7])[cH:8][cH:9][cH:10]2)[cH:11][c:12]2[c:13]([n:18]1[CH2:19][CH:20]1[CH2:21][CH2:22][CH2:23]1)[CH2:14][CH2:15][NH:16][CH2:17]2\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)[N:16]1[CH2:15][CH2:14][c:13]2[c:12]([cH:11][c:3](-[c:4]3[cH:5][c:6]([Cl:7])[cH:8][cH:9][cH:10]3)[c:2](=[O:1])[n:18]2[CH2:19][CH:20]2[CH2:21][CH2:22][CH2:23]2)[CH2:17]1>ClCCl.O=C(O)C(F)(F)F>[O:1]=[c:2]1[c:3](-[c:4]2[cH:5][c:6]([Cl:7])[cH:8][cH:9][cH:10]2)[cH:11][c:12]2[c:13]([n:18]1[CH2:19][CH:20]1[CH2:21][CH2:22][CH2:23]1)[CH2:14][CH2:15][NH:16][CH2:17]2\"}",
"reactionStep": {
"id": "sa_b0078b6f773ce4cb9e17b43a",
"reactionHash": "0683468575e2573f56cf5971ddbca6586a7b4aa789cf441c4d2e73db15322a30"
},
"children": [
{
"id": "15441",
"routeId": "sa_cb4a40a974d1d4cbd6dfd80a",
"moleculeId": "sa_73e1d7fa0ba71b22b2ff4a3a",
"parentId": "15440",
"isLeaf": false,
"molecule": {
"id": "sa_73e1d7fa0ba71b22b2ff4a3a",
"inchikey": "BKSUKOOCIQIVKR-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCc2c(cc(-c3cccc(Cl)c3)c(=O)n2CC2CCC2)C1"
},
"smiles": "CC(C)(C)OC(=O)N1CCc2c(cc(-c3cccc(Cl)c3)c(=O)n2CC2CCC2)C1",
"reactionStepId": "sa_b6884a5b869e3eed6f2f6d3d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080161340A1;0124;587441\",\"rsmi\":\"Br[c:14]1[cH:13][c:12]2[c:11]([n:24]([CH2:25][CH:26]3[CH2:27][CH2:28][CH2:29]3)[c:22]1=[O:23])[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:30]2.OB(O)[c:15]1[cH:16][c:17]([Cl:18])[cH:19][cH:20][cH:21]1>C1CCOC1.CCOC(C)=O.O.O=C(O)O.[Na+].[Na+].[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][c:11]2[c:12]([cH:13][c:14](-[c:15]3[cH:16][c:17]([Cl:18])[cH:19][cH:20][cH:21]3)[c:22](=[O:23])[n:24]2[CH2:25][CH:26]2[CH2:27][CH2:28][CH2:29]2)[CH2:30]1\"},\"mapped_reaction_smiles\":\"Br[c:14]1[cH:13][c:12]2[c:11]([n:24]([CH2:25][CH:26]3[CH2:27][CH2:28][CH2:29]3)[c:22]1=[O:23])[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:30]2.OB(O)[c:15]1[cH:16][c:17]([Cl:18])[cH:19][cH:20][cH:21]1>C1CCOC1.CCOC(C)=O.O.O=C(O)O.[Na+].[Na+].[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][c:11]2[c:12]([cH:13][c:14](-[c:15]3[cH:16][c:17]([Cl:18])[cH:19][cH:20][cH:21]3)[c:22](=[O:23])[n:24]2[CH2:25][CH:26]2[CH2:27][CH2:28][CH2:29]2)[CH2:30]1\"}",
"reactionStep": {
"id": "sa_b6884a5b869e3eed6f2f6d3d",
"reactionHash": "5368951e62a6d854f6f2e6cb1adec045220b69abd3dbfe603f71bebc4c2b3283"
},
"children": [
{
"id": "15442",
"routeId": "sa_cb4a40a974d1d4cbd6dfd80a",
"moleculeId": "sa_99dd8c045094950f7d5bf911",
"parentId": "15441",
"isLeaf": true,
"molecule": {
"id": "sa_99dd8c045094950f7d5bf911",
"inchikey": "FBWRYRDZOJLMKF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCc2c(cc(Br)c(=O)n2CC2CCC2)C1"
},
"smiles": "CC(C)(C)OC(=O)N1CCc2c(cc(Br)c(=O)n2CC2CCC2)C1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15443",
"routeId": "sa_cb4a40a974d1d4cbd6dfd80a",
"moleculeId": "sa_77d61a105cc299157209ade8",
"parentId": "15441",
"isLeaf": true,
"molecule": {
"id": "sa_77d61a105cc299157209ade8",
"inchikey": "SDEAGACSNFSZCU-UHFFFAOYSA-N",
"smiles": "OB(O)c1cccc(Cl)c1"
},
"smiles": "OB(O)c1cccc(Cl)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}