Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Oc1ccc(-n2ncc3c(O)cc(F)cc32)cc1F
InChiKey
KDVXZDNXMBDBCC-UHFFFAOYSA-N
Route Signature
532e53e85e14732dd710b69a74ef7841780b2a22c1922cdb9648b30346282d49
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_691d0a4dd400b0ea5462b55d",
"signature": "532e53e85e14732dd710b69a74ef7841780b2a22c1922cdb9648b30346282d49",
"contentHash": "a38acac28bdc38a1028b7c19f371f171da6efdc86513bb9abc4bdf1d13b74ffc",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_5d9aad5aa8e72fc3e40aa6bc",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08841",
"moleculeId": "sa_25591c02dcf0ca26127339cc",
"smiles": "Oc1ccc(-n2ncc3c(O)cc(F)cc32)cc1F",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_25591c02dcf0ca26127339cc",
"inchikey": "KDVXZDNXMBDBCC-UHFFFAOYSA-N",
"smiles": "Oc1ccc(-n2ncc3c(O)cc(F)cc32)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8704",
"routeId": "sa_691d0a4dd400b0ea5462b55d",
"moleculeId": "sa_25591c02dcf0ca26127339cc",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_25591c02dcf0ca26127339cc",
"inchikey": "KDVXZDNXMBDBCC-UHFFFAOYSA-N",
"smiles": "Oc1ccc(-n2ncc3c(O)cc(F)cc32)cc1F"
},
"smiles": "Oc1ccc(-n2ncc3c(O)cc(F)cc32)cc1F",
"reactionStepId": "sa_2271170418f7917db57399dc",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100087502A1;0258;860142\",\"rsmi\":\"c1ccc(C[O:17][c:16]2[c:14]([F:15])[cH:13][c:12](-[n:11]3[c:7]4[cH:6][c:4]([F:5])[cH:3][c:2]([OH:1])[c:8]4[cH:9][n:10]3)[cH:19][cH:18]2)cc1>CCO.CCOC(C)=O.[Pd]>[OH:1][c:2]1[cH:3][c:4]([F:5])[cH:6][c:7]2[c:8]1[cH:9][n:10][n:11]2-[c:12]1[cH:13][c:14]([F:15])[c:16]([OH:17])[cH:18][cH:19]1\"},\"mapped_reaction_smiles\":\"c1ccc(C[O:17][c:16]2[c:14]([F:15])[cH:13][c:12](-[n:11]3[c:7]4[cH:6][c:4]([F:5])[cH:3][c:2]([OH:1])[c:8]4[cH:9][n:10]3)[cH:19][cH:18]2)cc1>CCO.CCOC(C)=O.[Pd]>[OH:1][c:2]1[cH:3][c:4]([F:5])[cH:6][c:7]2[c:8]1[cH:9][n:10][n:11]2-[c:12]1[cH:13][c:14]([F:15])[c:16]([OH:17])[cH:18][cH:19]1\"}",
"reactionStep": {
"id": "sa_2271170418f7917db57399dc",
"reactionHash": "61b39369be6abe3fd795edfdddca04188ed6b506524820b21ff29678b80db121"
},
"children": [
{
"id": "8705",
"routeId": "sa_691d0a4dd400b0ea5462b55d",
"moleculeId": "sa_d0f83332a427280e3468290c",
"parentId": "8704",
"isLeaf": false,
"molecule": {
"id": "sa_d0f83332a427280e3468290c",
"inchikey": "TTXNFBVUTBOOHB-UHFFFAOYSA-N",
"smiles": "Oc1cc(F)cc2c1cnn2-c1ccc(OCc2ccccc2)c(F)c1"
},
"smiles": "Oc1cc(F)cc2c1cnn2-c1ccc(OCc2ccccc2)c(F)c1",
"reactionStepId": "sa_99dd5200046f11ffcd2bc61b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100087502A1;0145;860113\",\"rsmi\":\"Br[c:2]1[cH:3][c:4]([F:5])[cH:6][c:7]2[c:8]1[cH:9][n:10][n:11]2-[c:12]1[cH:13][c:14]([F:15])[c:16]([O:17][CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25][cH:26]1.[OH2:1]>C1COCCO1.CC(C)c1cc(C(C)C)c(-c2ccccc2P(C(C)(C)C)C(C)(C)C)c(C(C)C)c1.CCOC(C)=O.Cl.O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[K+].[Pd].[Pd]>[OH:1][c:2]1[cH:3][c:4]([F:5])[cH:6][c:7]2[c:8]1[cH:9][n:10][n:11]2-[c:12]1[cH:13][c:14]([F:15])[c:16]([O:17][CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25][cH:26]1\"},\"mapped_reaction_smiles\":\"Br[c:2]1[cH:3][c:4]([F:5])[cH:6][c:7]2[c:8]1[cH:9][n:10][n:11]2-[c:12]1[cH:13][c:14]([F:15])[c:16]([O:17][CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25][cH:26]1.[OH2:1]>C1COCCO1.CC(C)c1cc(C(C)C)c(-c2ccccc2P(C(C)(C)C)C(C)(C)C)c(C(C)C)c1.CCOC(C)=O.Cl.O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[K+].[Pd].[Pd]>[OH:1][c:2]1[cH:3][c:4]([F:5])[cH:6][c:7]2[c:8]1[cH:9][n:10][n:11]2-[c:12]1[cH:13][c:14]([F:15])[c:16]([O:17][CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25][cH:26]1\"}",
"reactionStep": {
"id": "sa_99dd5200046f11ffcd2bc61b",
"reactionHash": "c65791658054d5a9ca5b0e348c7b8ae6cf6a57dbcec495658aa08fcf3857b111"
},
"children": [
{
"id": "8706",
"routeId": "sa_691d0a4dd400b0ea5462b55d",
"moleculeId": "sa_b4fc20cdec71a51afeaf7a54",
"parentId": "8705",
"isLeaf": false,
"molecule": {
"id": "sa_b4fc20cdec71a51afeaf7a54",
"inchikey": "CQCAPMKTHBLMNR-UHFFFAOYSA-N",
"smiles": "Fc1cc(Br)c2cnn(-c3ccc(OCc4ccccc4)c(F)c3)c2c1"
},
"smiles": "Fc1cc(Br)c2cnn(-c3ccc(OCc4ccccc4)c(F)c3)c2c1",
"reactionStepId": "sa_1853bd4c24e96b8ee60f0317",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100087502A1;0142;860112\",\"rsmi\":\"OB(O)[c:10]1[cH:11][c:12]([F:13])[c:14]([O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[cH:23][cH:24]1.[F:1][c:2]1[cH:3][c:4]([Br:5])[c:6]2[cH:7][n:8][nH:9][c:25]2[cH:26]1>CC(=O)O.CC(=O)O.ClCCl.[Cu+2].c1ccncc1>[F:1][c:2]1[cH:3][c:4]([Br:5])[c:6]2[cH:7][n:8][n:9](-[c:10]3[cH:11][c:12]([F:13])[c:14]([O:15][CH2:16][c:17]4[cH:18][cH:19][cH:20][cH:21][cH:22]4)[cH:23][cH:24]3)[c:25]2[cH:26]1\"},\"mapped_reaction_smiles\":\"OB(O)[c:10]1[cH:11][c:12]([F:13])[c:14]([O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[cH:23][cH:24]1.[F:1][c:2]1[cH:3][c:4]([Br:5])[c:6]2[cH:7][n:8][nH:9][c:25]2[cH:26]1>CC(=O)O.CC(=O)O.ClCCl.[Cu+2].c1ccncc1>[F:1][c:2]1[cH:3][c:4]([Br:5])[c:6]2[cH:7][n:8][n:9](-[c:10]3[cH:11][c:12]([F:13])[c:14]([O:15][CH2:16][c:17]4[cH:18][cH:19][cH:20][cH:21][cH:22]4)[cH:23][cH:24]3)[c:25]2[cH:26]1\"}",
"reactionStep": {
"id": "sa_1853bd4c24e96b8ee60f0317",
"reactionHash": "5fcd1b135f85337f619ff9049d7c0436901cfb5ce017742573d5773f33d9019a"
},
"children": [
{
"id": "8707",
"routeId": "sa_691d0a4dd400b0ea5462b55d",
"moleculeId": "sa_f94f942250a35a1ca4bbdbcb",
"parentId": "8706",
"isLeaf": true,
"molecule": {
"id": "sa_f94f942250a35a1ca4bbdbcb",
"inchikey": "DQPDLDQJMUGVGI-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(OCc2ccccc2)c(F)c1"
},
"smiles": "OB(O)c1ccc(OCc2ccccc2)c(F)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8708",
"routeId": "sa_691d0a4dd400b0ea5462b55d",
"moleculeId": "sa_c089340d226a587238755f17",
"parentId": "8706",
"isLeaf": true,
"molecule": {
"id": "sa_c089340d226a587238755f17",
"inchikey": "VUKKRGQLFZMXNZ-UHFFFAOYSA-N",
"smiles": "Fc1cc(Br)c2cn[nH]c2c1"
},
"smiles": "Fc1cc(Br)c2cn[nH]c2c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8709",
"routeId": "sa_691d0a4dd400b0ea5462b55d",
"moleculeId": "sa_106b35b8a76bbe73829a0a69",
"parentId": "8705",
"isLeaf": true,
"molecule": {
"id": "sa_106b35b8a76bbe73829a0a69",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"smiles": "O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}