Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1cccnc1)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1
InChiKey
RFSSDZNSBWBBLR-UHFFFAOYSA-N
Route Signature
f99b4be34ef3df38058937491677171a166dde8b584869b28b61004b34dac1b8
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_56154e129fcf086a15d2589e",
"signature": "f99b4be34ef3df38058937491677171a166dde8b584869b28b61004b34dac1b8",
"contentHash": "a1bd93dd457dd9ef3fb85cb3b90e49a31d93de5d0d3b824b7010ff19e3d2fa5a",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_71c5234d8200c24c2f3227f0",
"benchmarkSetId": "7390a9c2522b1c81605e80a42a8de7c7ad9a5797d028633b54904bc78f091bb8",
"targetId": "n5-03899",
"moleculeId": "sa_21aef415daa238f84b17660e",
"smiles": "O=C(Nc1cccnc1)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_21aef415daa238f84b17660e",
"inchikey": "RFSSDZNSBWBBLR-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cccnc1)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "2444",
"routeId": "sa_56154e129fcf086a15d2589e",
"moleculeId": "sa_21aef415daa238f84b17660e",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_21aef415daa238f84b17660e",
"inchikey": "RFSSDZNSBWBBLR-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cccnc1)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1"
},
"smiles": "O=C(Nc1cccnc1)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1",
"reactionStepId": "sa_0ce398c329211f486758a30a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150099761A1;0080;1675002\",\"rsmi\":\"[NH:10]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[cH:16][c:17]3[c:18]([cH:19][cH:20]2)[O:21][C:22]([F:23])([F:24])[O:25]3)[CH2:26][CH2:27]1.c1ccc(O[C:2](=[O:1])[NH:3][c:4]2[cH:5][cH:6][cH:7][n:8][cH:9]2)cc1>CS(C)=O.O>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][cH:7][n:8][cH:9]1)[N:10]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[cH:16][c:17]3[c:18]([cH:19][cH:20]2)[O:21][C:22]([F:23])([F:24])[O:25]3)[CH2:26][CH2:27]1\"},\"mapped_reaction_smiles\":\"[NH:10]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[cH:16][c:17]3[c:18]([cH:19][cH:20]2)[O:21][C:22]([F:23])([F:24])[O:25]3)[CH2:26][CH2:27]1.c1ccc(O[C:2](=[O:1])[NH:3][c:4]2[cH:5][cH:6][cH:7][n:8][cH:9]2)cc1>CS(C)=O.O>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][cH:7][n:8][cH:9]1)[N:10]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[cH:16][c:17]3[c:18]([cH:19][cH:20]2)[O:21][C:22]([F:23])([F:24])[O:25]3)[CH2:26][CH2:27]1\"}",
"reactionStep": {
"id": "sa_0ce398c329211f486758a30a",
"reactionHash": "1c4859e6ba6b540c799c6f1bf4572e5db1efa15b26840773728e4c9060e109ee"
},
"children": [
{
"id": "2445",
"routeId": "sa_56154e129fcf086a15d2589e",
"moleculeId": "sa_b86627305343bbe713d4a6e7",
"parentId": "2444",
"isLeaf": false,
"molecule": {
"id": "sa_b86627305343bbe713d4a6e7",
"inchikey": "MPZINTHEMFDGTH-UHFFFAOYSA-N",
"smiles": "FC1(F)Oc2ccc(CN3CCNCC3)cc2O1"
},
"smiles": "FC1(F)Oc2ccc(CN3CCNCC3)cc2O1",
"reactionStepId": "sa_dd0bb5ca8c481c7fc2138135",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150099761A1;0071;1674998\",\"rsmi\":\"O=[CH:9][c:8]1[cH:7][c:6]2[c:5]([cH:17][cH:16]1)[O:4][C:2]([F:1])([F:3])[O:18]2.[NH:10]1[CH2:11][CH2:12][NH:13][CH2:14][CH2:15]1>CO.O.O.[Pd+2]>[F:1][C:2]1([F:3])[O:4][c:5]2[c:6]([cH:7][c:8]([CH2:9][N:10]3[CH2:11][CH2:12][NH:13][CH2:14][CH2:15]3)[cH:16][cH:17]2)[O:18]1\"},\"mapped_reaction_smiles\":\"O=[CH:9][c:8]1[cH:7][c:6]2[c:5]([cH:17][cH:16]1)[O:4][C:2]([F:1])([F:3])[O:18]2.[NH:10]1[CH2:11][CH2:12][NH:13][CH2:14][CH2:15]1>CO.O.O.[Pd+2]>[F:1][C:2]1([F:3])[O:4][c:5]2[c:6]([cH:7][c:8]([CH2:9][N:10]3[CH2:11][CH2:12][NH:13][CH2:14][CH2:15]3)[cH:16][cH:17]2)[O:18]1\"}",
"reactionStep": {
"id": "sa_dd0bb5ca8c481c7fc2138135",
"reactionHash": "82912032671c63d9da156fbbfed789281de0582eefd4c0176b503e97df5673a7"
},
"children": [
{
"id": "2446",
"routeId": "sa_56154e129fcf086a15d2589e",
"moleculeId": "sa_a4e8a16a1420994dde994201",
"parentId": "2445",
"isLeaf": true,
"molecule": {
"id": "sa_a4e8a16a1420994dde994201",
"inchikey": "GGERGLKEDUUSAP-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc2c(c1)OC(F)(F)O2"
},
"smiles": "O=Cc1ccc2c(c1)OC(F)(F)O2",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2447",
"routeId": "sa_56154e129fcf086a15d2589e",
"moleculeId": "sa_330bd414c5d4211e41bcaa1a",
"parentId": "2445",
"isLeaf": true,
"molecule": {
"id": "sa_330bd414c5d4211e41bcaa1a",
"inchikey": "GLUUGHFHXGJENI-UHFFFAOYSA-N",
"smiles": "C1CNCCN1"
},
"smiles": "C1CNCCN1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "2448",
"routeId": "sa_56154e129fcf086a15d2589e",
"moleculeId": "sa_7d5a613ceec31021ca402d79",
"parentId": "2444",
"isLeaf": false,
"molecule": {
"id": "sa_7d5a613ceec31021ca402d79",
"inchikey": "ZBELOBHZQGHUNR-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cccnc1)Oc1ccccc1"
},
"smiles": "O=C(Nc1cccnc1)Oc1ccccc1",
"reactionStepId": "sa_a3307af741193c65ae1094fb",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150099761A1;0079;1675001\",\"rsmi\":\"Cl[C:2](=[O:1])[O:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1.[NH2:3][c:4]1[cH:5][cH:6][cH:7][n:8][cH:9]1>CC#N.c1ccncc1>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][cH:7][n:8][cH:9]1)[O:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"Cl[C:2](=[O:1])[O:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1.[NH2:3][c:4]1[cH:5][cH:6][cH:7][n:8][cH:9]1>CC#N.c1ccncc1>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][cH:7][n:8][cH:9]1)[O:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_a3307af741193c65ae1094fb",
"reactionHash": "6252502fa126ff3f373963d1d1258e9d840820ef02806223303b6fd478fb6733"
},
"children": [
{
"id": "2449",
"routeId": "sa_56154e129fcf086a15d2589e",
"moleculeId": "sa_c3f902b5f9863db0f23f1ee5",
"parentId": "2448",
"isLeaf": true,
"molecule": {
"id": "sa_c3f902b5f9863db0f23f1ee5",
"inchikey": "AHWALFGBDFAJAI-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Oc1ccccc1"
},
"smiles": "O=C(Cl)Oc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2450",
"routeId": "sa_56154e129fcf086a15d2589e",
"moleculeId": "sa_d570773337f26185d8c32b33",
"parentId": "2448",
"isLeaf": true,
"molecule": {
"id": "sa_d570773337f26185d8c32b33",
"inchikey": "CUYKNJBYIJFRCU-UHFFFAOYSA-N",
"smiles": "Nc1cccnc1"
},
"smiles": "Nc1cccnc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}