Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCN(C(=O)CCNC(=O)c2cc(-c3ccc(F)cc3)on2)CC1
InChiKey
BNHSFGDXBTZXKM-UHFFFAOYSA-N
Route Content Hash
f29cce1c13c6cfb907841bc58969e1df02e40e96f9e6f8f8008f84b0c53d5359
Route Signature
2058e242bd4fbb7f8092f775e61146b45193d142fad9e69e9a8ccda05eba9ba3
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0dcy02vsa8ddhqnj9nds",
"signature": "fb5384199bc3d80116e91e1acd600c2a4967d9293f4f92b7a2bb3c46a900e6de",
"contentHash": "3083970aba6544578cb61f5107f53d430ed489464de4ee2b5688300311df6cba",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0dcx02vpa8dds09z4ju1",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00643",
"moleculeId": "b4o44ytmjj3obncc5pd0ov8y",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "b4o44ytmjj3obncc5pd0ov8y",
"inchikey": "BNHSFGDXBTZXKM-UHFFFAOYSA-N",
"smiles": "CN1CCN(C(=O)CCNC(=O)c2cc(-c3ccc(F)cc3)on2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0dcy02vta8ddoanljr9t",
"routeId": "cmisc0dcy02vsa8ddhqnj9nds",
"moleculeId": "b4o44ytmjj3obncc5pd0ov8y",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160128984A1;0134;1873730\",\"rsmi\":\"O[C:6](=[O:7])[CH2:8][CH2:9][NH:10][C:11](=[O:12])[c:13]1[n:14][o:15][c:16](-[c:17]2[cH:18][cH:19][c:20]([F:21])[cH:22][cH:23]2)[cH:24]1.[CH3:1][N:2]1[CH2:3][CH2:4][NH:5][CH2:25][CH2:26]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([C:6](=[O:7])[CH2:8][CH2:9][NH:10][C:11](=[O:12])[c:13]2[n:14][o:15][c:16](-[c:17]3[cH:18][cH:19][c:20]([F:21])[cH:22][cH:23]3)[cH:24]2)[CH2:25][CH2:26]1\"}",
"molecule": {
"id": "b4o44ytmjj3obncc5pd0ov8y",
"inchikey": "BNHSFGDXBTZXKM-UHFFFAOYSA-N",
"smiles": "CN1CCN(C(=O)CCNC(=O)c2cc(-c3ccc(F)cc3)on2)CC1"
},
"children": [
{
"id": "cmisc0dcy02vua8dd5gjboh7c",
"routeId": "cmisc0dcy02vsa8ddhqnj9nds",
"moleculeId": "y51uux2mzdis194now2yv0ok",
"parentId": "cmisc0dcy02vta8ddoanljr9t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y51uux2mzdis194now2yv0ok",
"inchikey": "PVOAHINGSUIXLS-UHFFFAOYSA-N",
"smiles": "CN1CCNCC1"
},
"children": []
},
{
"id": "cmisc0dcy02vva8dd056w00rs",
"routeId": "cmisc0dcy02vsa8ddhqnj9nds",
"moleculeId": "yux7gl9uijp3dlrtiq6sweve",
"parentId": "cmisc0dcy02vta8ddoanljr9t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160128984A1;0133;1873729\",\"rsmi\":\"C[O:3][C:2](=[O:1])[CH2:4][CH2:5][NH:6][C:7](=[O:8])[c:9]1[n:10][o:11][c:12](-[c:13]2[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]2)[cH:20]1>C1CCOC1.O.[Li+].O>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][NH:6][C:7](=[O:8])[c:9]1[n:10][o:11][c:12](-[c:13]2[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]2)[cH:20]1\"}",
"molecule": {
"id": "yux7gl9uijp3dlrtiq6sweve",
"inchikey": "FDGNOMXBMSBTCT-UHFFFAOYSA-N",
"smiles": "O=C(O)CCNC(=O)c1cc(-c2ccc(F)cc2)on1"
},
"children": [
{
"id": "cmisc0dcz02vwa8ddystvqxbs",
"routeId": "cmisc0dcy02vsa8ddhqnj9nds",
"moleculeId": "wbsvownwfrgrpj2qa88bfdn5",
"parentId": "cmisc0dcy02vva8dd056w00rs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160128984A1;0132;1873728\",\"rsmi\":\"O[C:8](=[O:9])[c:10]1[n:11][o:12][c:13](-[c:14]2[cH:15][cH:16][c:17]([F:18])[cH:19][cH:20]2)[cH:21]1.[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][NH2:7]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.Cl.F[PH](F)(F)(F)(F)F>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][NH:7][C:8](=[O:9])[c:10]1[n:11][o:12][c:13](-[c:14]2[cH:15][cH:16][c:17]([F:18])[cH:19][cH:20]2)[cH:21]1\"}",
"molecule": {
"id": "wbsvownwfrgrpj2qa88bfdn5",
"inchikey": "XBLYPJUPIFQGBK-UHFFFAOYSA-N",
"smiles": "COC(=O)CCNC(=O)c1cc(-c2ccc(F)cc2)on1"
},
"children": [
{
"id": "cmisc0dcz02vxa8ddapj7iroo",
"routeId": "cmisc0dcy02vsa8ddhqnj9nds",
"moleculeId": "dyh5a4oh3qwpr1wfi1kdcfuq",
"parentId": "cmisc0dcz02vwa8ddystvqxbs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dyh5a4oh3qwpr1wfi1kdcfuq",
"inchikey": "UZCXPYDBYUEZCV-UHFFFAOYSA-N",
"smiles": "COC(=O)CCN"
},
"children": []
},
{
"id": "cmisc0dcz02vya8ddobsclsl5",
"routeId": "cmisc0dcy02vsa8ddhqnj9nds",
"moleculeId": "nczlpc01m12cm0jg982r12f7",
"parentId": "cmisc0dcz02vwa8ddystvqxbs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160128984A1;0131;1873727\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[n:5][o:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[cH:15]1>C1CCOC1.O.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[n:5][o:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[cH:15]1\"}",
"molecule": {
"id": "nczlpc01m12cm0jg982r12f7",
"inchikey": "OFWUBERMKPVMCT-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(-c2ccc(F)cc2)on1"
},
"children": [
{
"id": "cmisc0dcz02vza8ddrrr1a527",
"routeId": "cmisc0dcy02vsa8ddhqnj9nds",
"moleculeId": "kdwezsk4rs6neqcxkqlp56t6",
"parentId": "cmisc0dcz02vya8ddobsclsl5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160128984A1;0130;1873726\",\"rsmi\":\"O=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:17][C:9](=O)[c:10]1[cH:11][cH:12][c:13]([F:14])[cH:15][cH:16]1.[NH2:7][OH:8]>CCO.Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][o:8][c:9](-[c:10]2[cH:11][cH:12][c:13]([F:14])[cH:15][cH:16]2)[cH:17]1\"}",
"molecule": {
"id": "kdwezsk4rs6neqcxkqlp56t6",
"inchikey": "IYDBYHCVVNAFSM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(-c2ccc(F)cc2)on1"
},
"children": [
{
"id": "cmisc0dcz02w0a8dd6g6mlx1r",
"routeId": "cmisc0dcy02vsa8ddhqnj9nds",
"moleculeId": "tjx3pec3icsdpb9zirxzmvq1",
"parentId": "cmisc0dcz02vza8ddrrr1a527",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tjx3pec3icsdpb9zirxzmvq1",
"inchikey": "LVLZSYCLOPEBSR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)CC(=O)c1ccc(F)cc1"
},
"children": []
},
{
"id": "cmisc0dcz02w1a8ddnidkm3rm",
"routeId": "cmisc0dcy02vsa8ddhqnj9nds",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc0dcz02vza8ddrrr1a527",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}