Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)OB(c2ccc3c(c2)CCC(NC(=O)OCc2ccccc2)C3)OC1(C)C
InChiKey
XEKVODFQLMERHY-UHFFFAOYSA-N
Route Signature
a926dabf9658b2906eab8445d806a3e5c0b4a27e82161e4c0b7831f1b203f4d2
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_d2996f5ed603ee613d454021",
"signature": "a926dabf9658b2906eab8445d806a3e5c0b4a27e82161e4c0b7831f1b203f4d2",
"contentHash": "5535da49ab8a1ef5438be10fc41668dcc60358dc30e20e651a51eaa7bd695dc8",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_a07019015b4a732caa69baa2",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-02922",
"moleculeId": "sa_93b050e995744c0e847c98e5",
"smiles": "CC1(C)OB(c2ccc3c(c2)CCC(NC(=O)OCc2ccccc2)C3)OC1(C)C",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_93b050e995744c0e847c98e5",
"inchikey": "XEKVODFQLMERHY-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc3c(c2)CCC(NC(=O)OCc2ccccc2)C3)OC1(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "6546",
"routeId": "sa_d2996f5ed603ee613d454021",
"moleculeId": "sa_93b050e995744c0e847c98e5",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_93b050e995744c0e847c98e5",
"inchikey": "XEKVODFQLMERHY-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc3c(c2)CCC(NC(=O)OCc2ccccc2)C3)OC1(C)C"
},
"smiles": "CC1(C)OB(c2ccc3c(c2)CCC(NC(=O)OCc2ccccc2)C3)OC1(C)C",
"reactionStepId": "sa_34033a4bc450a4d597af43b0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160060233A1;0171;1846470\",\"rsmi\":\"Br[c:6]1[cH:7][cH:8][c:9]2[c:25]([cH:26]1)[CH2:24][CH2:23][CH:11]([NH:12][C:13](=[O:14])[O:15][CH2:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1)[CH2:10]2.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:28]([CH3:29])([CH3:30])[O:27]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][cH:8][c:9]3[c:25]([cH:26]2)[CH2:24][CH2:23][CH:11]([NH:12][C:13](=[O:14])[O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[CH2:10]3)[O:27][C:28]1([CH3:29])[CH3:30]\"},\"mapped_reaction_smiles\":\"Br[c:6]1[cH:7][cH:8][c:9]2[c:25]([cH:26]1)[CH2:24][CH2:23][CH:11]([NH:12][C:13](=[O:14])[O:15][CH2:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1)[CH2:10]2.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:28]([CH3:29])([CH3:30])[O:27]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][cH:8][c:9]3[c:25]([cH:26]2)[CH2:24][CH2:23][CH:11]([NH:12][C:13](=[O:14])[O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[CH2:10]3)[O:27][C:28]1([CH3:29])[CH3:30]\"}",
"reactionStep": {
"id": "sa_34033a4bc450a4d597af43b0",
"reactionHash": "c48a56ae7217f15a9c359af22863ded6b9e58bca1f3460fc615e1105d75bb2fd"
},
"children": [
{
"id": "6547",
"routeId": "sa_d2996f5ed603ee613d454021",
"moleculeId": "sa_e6c301388ac142801d4af5a2",
"parentId": "6546",
"isLeaf": true,
"molecule": {
"id": "sa_e6c301388ac142801d4af5a2",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6548",
"routeId": "sa_d2996f5ed603ee613d454021",
"moleculeId": "sa_8254cd144413cafa6da57813",
"parentId": "6546",
"isLeaf": false,
"molecule": {
"id": "sa_8254cd144413cafa6da57813",
"inchikey": "XNAVHJUKEXASBP-UHFFFAOYSA-N",
"smiles": "O=C(NC1CCc2cc(Br)ccc2C1)OCc1ccccc1"
},
"smiles": "O=C(NC1CCc2cc(Br)ccc2C1)OCc1ccccc1",
"reactionStepId": "sa_c588d4604c0450376e2c1083",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160060233A1;0169;1846469\",\"rsmi\":\"Cl[C:2](=[O:1])[O:15][CH2:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1.[NH2:3][CH:4]1[CH2:5][CH2:6][c:7]2[cH:8][c:9]([Br:10])[cH:11][cH:12][c:13]2[CH2:14]1>C1CCOC1.O.[Na+].O>[O:1]=[C:2]([NH:3][CH:4]1[CH2:5][CH2:6][c:7]2[cH:8][c:9]([Br:10])[cH:11][cH:12][c:13]2[CH2:14]1)[O:15][CH2:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1\"},\"mapped_reaction_smiles\":\"Cl[C:2](=[O:1])[O:15][CH2:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1.[NH2:3][CH:4]1[CH2:5][CH2:6][c:7]2[cH:8][c:9]([Br:10])[cH:11][cH:12][c:13]2[CH2:14]1>C1CCOC1.O.[Na+].O>[O:1]=[C:2]([NH:3][CH:4]1[CH2:5][CH2:6][c:7]2[cH:8][c:9]([Br:10])[cH:11][cH:12][c:13]2[CH2:14]1)[O:15][CH2:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1\"}",
"reactionStep": {
"id": "sa_c588d4604c0450376e2c1083",
"reactionHash": "0a769ddda2b10c47e91e3e08f73028ee33d9d6949936c0586ca99dc3af2544b5"
},
"children": [
{
"id": "6549",
"routeId": "sa_d2996f5ed603ee613d454021",
"moleculeId": "sa_1514403cfb4a58c3c6f69a71",
"parentId": "6548",
"isLeaf": true,
"molecule": {
"id": "sa_1514403cfb4a58c3c6f69a71",
"inchikey": "HSDAJNMJOMSNEV-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OCc1ccccc1"
},
"smiles": "O=C(Cl)OCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6550",
"routeId": "sa_d2996f5ed603ee613d454021",
"moleculeId": "sa_a835ed6c48d3526bc1ef9638",
"parentId": "6548",
"isLeaf": false,
"molecule": {
"id": "sa_a835ed6c48d3526bc1ef9638",
"inchikey": "WMALPFDUOAVVMB-UHFFFAOYSA-N",
"smiles": "NC1CCc2cc(Br)ccc2C1"
},
"smiles": "NC1CCc2cc(Br)ccc2C1",
"reactionStepId": "sa_a9437697949eaafd66b0b4f3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160060233A1;0349;1846493\",\"rsmi\":\"O=[C:2]1[CH2:3][CH2:4][c:5]2[cH:6][c:7]([Br:8])[cH:9][cH:10][c:11]2[CH2:12]1.[NH3:1]>CC(=O)O.CO.Cl.BC#N.[Na+]>[NH2:1][CH:2]1[CH2:3][CH2:4][c:5]2[cH:6][c:7]([Br:8])[cH:9][cH:10][c:11]2[CH2:12]1\"},\"mapped_reaction_smiles\":\"O=[C:2]1[CH2:3][CH2:4][c:5]2[cH:6][c:7]([Br:8])[cH:9][cH:10][c:11]2[CH2:12]1.[NH3:1]>CC(=O)O.CO.Cl.BC#N.[Na+]>[NH2:1][CH:2]1[CH2:3][CH2:4][c:5]2[cH:6][c:7]([Br:8])[cH:9][cH:10][c:11]2[CH2:12]1\"}",
"reactionStep": {
"id": "sa_a9437697949eaafd66b0b4f3",
"reactionHash": "1012b0f534178a474df8db2729b6126b12c9dbb28cf2b85abb40e7adfb1bcd90"
},
"children": [
{
"id": "6551",
"routeId": "sa_d2996f5ed603ee613d454021",
"moleculeId": "sa_bd952c3ebfff3e766f11f6fe",
"parentId": "6550",
"isLeaf": true,
"molecule": {
"id": "sa_bd952c3ebfff3e766f11f6fe",
"inchikey": "BYHKDUFPSJWJDI-UHFFFAOYSA-N",
"smiles": "O=C1CCc2cc(Br)ccc2C1"
},
"smiles": "O=C1CCc2cc(Br)ccc2C1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6552",
"routeId": "sa_d2996f5ed603ee613d454021",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "6550",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}