Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc2c(OCc3c(F)cccc3F)cccn2c1Br
InChiKey
FUSSTZWPWKDBGB-UHFFFAOYSA-N
Route Signature
20d2b59479c9cabc671fa3ef2b6082c23dfb170b5d8e3b7bfd9cd65eb2e52911
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_352631baf77dff132067f27d",
"signature": "20d2b59479c9cabc671fa3ef2b6082c23dfb170b5d8e3b7bfd9cd65eb2e52911",
"contentHash": "bb357bda82004a5619ea5fbd1d5b420131e37876b4f1ecd3fc867b90c7cdd453",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_672242cb037afb1301febdc2",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-06908",
"moleculeId": "sa_cb143f5e81b1e6a0b2f11bed",
"smiles": "Cc1nc2c(OCc3c(F)cccc3F)cccn2c1Br",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_cb143f5e81b1e6a0b2f11bed",
"inchikey": "FUSSTZWPWKDBGB-UHFFFAOYSA-N",
"smiles": "Cc1nc2c(OCc3c(F)cccc3F)cccn2c1Br"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8168",
"routeId": "sa_352631baf77dff132067f27d",
"moleculeId": "sa_cb143f5e81b1e6a0b2f11bed",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_cb143f5e81b1e6a0b2f11bed",
"inchikey": "FUSSTZWPWKDBGB-UHFFFAOYSA-N",
"smiles": "Cc1nc2c(OCc3c(F)cccc3F)cccn2c1Br"
},
"smiles": "Cc1nc2c(OCc3c(F)cccc3F)cccn2c1Br",
"reactionStepId": "sa_7303fd8778ab235ee3379394",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160122341A1;0649;1872286\",\"rsmi\":\"O=C1CCC(=O)N1[Br:4].[CH3:1][c:2]1[cH:3][n:5]2[cH:6][cH:7][cH:8][c:9]([O:10][CH2:11][c:12]3[c:13]([F:14])[cH:15][cH:16][cH:17][c:18]3[F:19])[c:20]2[n:21]1>CCO.CCOC(C)=O>[CH3:1][c:2]1[c:3]([Br:4])[n:5]2[cH:6][cH:7][cH:8][c:9]([O:10][CH2:11][c:12]3[c:13]([F:14])[cH:15][cH:16][cH:17][c:18]3[F:19])[c:20]2[n:21]1\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Br:4].[CH3:1][c:2]1[cH:3][n:5]2[cH:6][cH:7][cH:8][c:9]([O:10][CH2:11][c:12]3[c:13]([F:14])[cH:15][cH:16][cH:17][c:18]3[F:19])[c:20]2[n:21]1>CCO.CCOC(C)=O>[CH3:1][c:2]1[c:3]([Br:4])[n:5]2[cH:6][cH:7][cH:8][c:9]([O:10][CH2:11][c:12]3[c:13]([F:14])[cH:15][cH:16][cH:17][c:18]3[F:19])[c:20]2[n:21]1\"}",
"reactionStep": {
"id": "sa_7303fd8778ab235ee3379394",
"reactionHash": "1addefd30bb027838b69a8ab3eac44ef018eafb7d419168fd53aec190fd54b89"
},
"children": [
{
"id": "8169",
"routeId": "sa_352631baf77dff132067f27d",
"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "8168",
"isLeaf": true,
"molecule": {
"id": "sa_ccdcf23ac83e7a68bfa4f2e5",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"smiles": "O=C1CCC(=O)N1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8170",
"routeId": "sa_352631baf77dff132067f27d",
"moleculeId": "sa_df7c812622e87f9cdd98df00",
"parentId": "8168",
"isLeaf": false,
"molecule": {
"id": "sa_df7c812622e87f9cdd98df00",
"inchikey": "TYESJRXTDDADTK-UHFFFAOYSA-N",
"smiles": "Cc1cn2cccc(OCc3c(F)cccc3F)c2n1"
},
"smiles": "Cc1cn2cccc(OCc3c(F)cccc3F)c2n1",
"reactionStepId": "sa_b7c222e784aa124ec336a8d6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160122341A1;0644;1872285\",\"rsmi\":\"O=[C:2]([CH3:1])[CH2:3]Cl.[n:4]1[cH:5][cH:6][cH:7][c:8]([O:9][CH2:10][c:11]2[c:12]([F:13])[cH:14][cH:15][cH:16][c:17]2[F:18])[c:19]1[NH2:20]>CCO>[CH3:1][c:2]1[cH:3][n:4]2[cH:5][cH:6][cH:7][c:8]([O:9][CH2:10][c:11]3[c:12]([F:13])[cH:14][cH:15][cH:16][c:17]3[F:18])[c:19]2[n:20]1\"},\"mapped_reaction_smiles\":\"O=[C:2]([CH3:1])[CH2:3]Cl.[n:4]1[cH:5][cH:6][cH:7][c:8]([O:9][CH2:10][c:11]2[c:12]([F:13])[cH:14][cH:15][cH:16][c:17]2[F:18])[c:19]1[NH2:20]>CCO>[CH3:1][c:2]1[cH:3][n:4]2[cH:5][cH:6][cH:7][c:8]([O:9][CH2:10][c:11]3[c:12]([F:13])[cH:14][cH:15][cH:16][c:17]3[F:18])[c:19]2[n:20]1\"}",
"reactionStep": {
"id": "sa_b7c222e784aa124ec336a8d6",
"reactionHash": "8e9d290ea8e1052f496af5461e71f37fb8824058c3f725c0b4270095f80e8f8b"
},
"children": [
{
"id": "8171",
"routeId": "sa_352631baf77dff132067f27d",
"moleculeId": "sa_f730f2f782fc58fd14057a5e",
"parentId": "8170",
"isLeaf": true,
"molecule": {
"id": "sa_f730f2f782fc58fd14057a5e",
"inchikey": "BULLHNJGPPOUOX-UHFFFAOYSA-N",
"smiles": "CC(=O)CCl"
},
"smiles": "CC(=O)CCl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8172",
"routeId": "sa_352631baf77dff132067f27d",
"moleculeId": "sa_02639770adc4bdbe1e8550d6",
"parentId": "8170",
"isLeaf": false,
"molecule": {
"id": "sa_02639770adc4bdbe1e8550d6",
"inchikey": "LBZQPIOLPBOVRI-UHFFFAOYSA-N",
"smiles": "Nc1ncccc1OCc1c(F)cccc1F"
},
"smiles": "Nc1ncccc1OCc1c(F)cccc1F",
"reactionStepId": "sa_f7fb4b27dbd7337502843429",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160122341A1;0519;1872261\",\"rsmi\":\"Br[CH2:9][c:10]1[c:11]([F:12])[cH:13][cH:14][cH:15][c:16]1[F:17].[NH2:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1[OH:8]>CO.CO.O.[Na+]>[NH2:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1[O:8][CH2:9][c:10]1[c:11]([F:12])[cH:13][cH:14][cH:15][c:16]1[F:17]\"},\"mapped_reaction_smiles\":\"Br[CH2:9][c:10]1[c:11]([F:12])[cH:13][cH:14][cH:15][c:16]1[F:17].[NH2:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1[OH:8]>CO.CO.O.[Na+]>[NH2:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1[O:8][CH2:9][c:10]1[c:11]([F:12])[cH:13][cH:14][cH:15][c:16]1[F:17]\"}",
"reactionStep": {
"id": "sa_f7fb4b27dbd7337502843429",
"reactionHash": "eb7e81d267c908be2c0203e814a4ec75beac8d10c63c30b36371e6d69b8bc65a"
},
"children": [
{
"id": "8173",
"routeId": "sa_352631baf77dff132067f27d",
"moleculeId": "sa_217190b95efbe2d311b852b4",
"parentId": "8172",
"isLeaf": true,
"molecule": {
"id": "sa_217190b95efbe2d311b852b4",
"inchikey": "BMTSZVZQNMNPCT-UHFFFAOYSA-N",
"smiles": "Nc1ncccc1O"
},
"smiles": "Nc1ncccc1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8174",
"routeId": "sa_352631baf77dff132067f27d",
"moleculeId": "sa_1b14247fddfd70e332f7cb9a",
"parentId": "8172",
"isLeaf": true,
"molecule": {
"id": "sa_1b14247fddfd70e332f7cb9a",
"inchikey": "LSXJPJGBWSZHTM-UHFFFAOYSA-N",
"smiles": "Fc1cccc(F)c1CBr"
},
"smiles": "Fc1cccc(F)c1CBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}