Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc(-c2cccc(F)c2)cc1
InChiKey
NXPAROTWZNVFJE-UDAKBYHZSA-N
Route Signature
7004889cc4ae64785f7174855d0f0169ff97903b0ab848530b725b0706ede39a
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c9f2f93418eb845a4a74c657",
"signature": "7004889cc4ae64785f7174855d0f0169ff97903b0ab848530b725b0706ede39a",
"contentHash": "a60972f5cdbaed0eb39184f09ffb16339548274da95ffeb3a234211b7a692ff4",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_f4c1159d52dba9c567ebedf7",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05629",
"moleculeId": "sa_7fb0c71ab9d60d00f4aeb267",
"smiles": "CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc(-c2cccc(F)c2)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_7fb0c71ab9d60d00f4aeb267",
"inchikey": "NXPAROTWZNVFJE-UDAKBYHZSA-N",
"smiles": "CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc(-c2cccc(F)c2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "7739",
"routeId": "sa_c9f2f93418eb845a4a74c657",
"moleculeId": "sa_7fb0c71ab9d60d00f4aeb267",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_7fb0c71ab9d60d00f4aeb267",
"inchikey": "NXPAROTWZNVFJE-UDAKBYHZSA-N",
"smiles": "CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc(-c2cccc(F)c2)cc1"
},
"smiles": "CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc(-c2cccc(F)c2)cc1",
"reactionStepId": "sa_c9c71c85e6f52631c2d3329b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150361123A1;0229;1803219\",\"rsmi\":\"Cl[P:10](Cl)(Cl)=[O:11].[CH3:1][CH:2]([CH3:3])[O:4][C:5](=[O:6])[C@H:7]([CH3:8])[NH2:9].[OH:12][CH2:13][C@H:14]1[O:15][C@@H:16]([n:17]2[cH:18][cH:19][c:20](=[O:21])[nH:22][c:23]2=[O:24])[C@:25]([CH3:26])([F:27])[C@@H:28]1[OH:29].[OH:30][c:31]1[cH:32][cH:33][c:34](-[c:35]2[cH:36][c:37]([F:38])[cH:39][cH:40][cH:41]2)[cH:42][cH:43]1>Cl.Oc1c(F)c(F)c(F)c(F)c1F>[CH3:1][CH:2]([CH3:3])[O:4][C:5](=[O:6])[C@H:7]([CH3:8])[NH:9][P:10](=[O:11])([O:12][CH2:13][C@H:14]1[O:15][C@@H:16]([n:17]2[cH:18][cH:19][c:20](=[O:21])[nH:22][c:23]2=[O:24])[C@:25]([CH3:26])([F:27])[C@@H:28]1[OH:29])[O:30][c:31]1[cH:32][cH:33][c:34](-[c:35]2[cH:36][c:37]([F:38])[cH:39][cH:40][cH:41]2)[cH:42][cH:43]1\"},\"mapped_reaction_smiles\":\"Cl[P:10](Cl)(Cl)=[O:11].[CH3:1][CH:2]([CH3:3])[O:4][C:5](=[O:6])[C@H:7]([CH3:8])[NH2:9].[OH:12][CH2:13][C@H:14]1[O:15][C@@H:16]([n:17]2[cH:18][cH:19][c:20](=[O:21])[nH:22][c:23]2=[O:24])[C@:25]([CH3:26])([F:27])[C@@H:28]1[OH:29].[OH:30][c:31]1[cH:32][cH:33][c:34](-[c:35]2[cH:36][c:37]([F:38])[cH:39][cH:40][cH:41]2)[cH:42][cH:43]1>Cl.Oc1c(F)c(F)c(F)c(F)c1F>[CH3:1][CH:2]([CH3:3])[O:4][C:5](=[O:6])[C@H:7]([CH3:8])[NH:9][P:10](=[O:11])([O:12][CH2:13][C@H:14]1[O:15][C@@H:16]([n:17]2[cH:18][cH:19][c:20](=[O:21])[nH:22][c:23]2=[O:24])[C@:25]([CH3:26])([F:27])[C@@H:28]1[OH:29])[O:30][c:31]1[cH:32][cH:33][c:34](-[c:35]2[cH:36][c:37]([F:38])[cH:39][cH:40][cH:41]2)[cH:42][cH:43]1\"}",
"reactionStep": {
"id": "sa_c9c71c85e6f52631c2d3329b",
"reactionHash": "51a0406052041bb3e7530cd31d2309a77470870f7e6d04c98da4a8ea471c1d54"
},
"children": [
{
"id": "7740",
"routeId": "sa_c9f2f93418eb845a4a74c657",
"moleculeId": "sa_c13fa7acb22d115d76b75911",
"parentId": "7739",
"isLeaf": true,
"molecule": {
"id": "sa_c13fa7acb22d115d76b75911",
"inchikey": "ARKKGZQTGXJVKW-VPCXQMTMSA-N",
"smiles": "C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O"
},
"smiles": "C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7741",
"routeId": "sa_c9f2f93418eb845a4a74c657",
"moleculeId": "sa_8b51e0e92a5547b49ef61df0",
"parentId": "7739",
"isLeaf": false,
"molecule": {
"id": "sa_8b51e0e92a5547b49ef61df0",
"inchikey": "FJMDMKNUDRMOCB-UHFFFAOYSA-N",
"smiles": "Oc1ccc(-c2cccc(F)c2)cc1"
},
"smiles": "Oc1ccc(-c2cccc(F)c2)cc1",
"reactionStepId": "sa_be3860f16d1fe9803b636397",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150361123A1;0227;1803218\",\"rsmi\":\"I[c:6]1[cH:7][c:8]([F:9])[cH:10][cH:11][cH:12]1.OB(O)[c:5]1[cH:4][cH:3][c:2]([OH:1])[cH:14][cH:13]1>Cl[Pd]Cl.O=C(O)O.[Cs+].[Cs+].[Fe+2]>[OH:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][c:8]([F:9])[cH:10][cH:11][cH:12]2)[cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"I[c:6]1[cH:7][c:8]([F:9])[cH:10][cH:11][cH:12]1.OB(O)[c:5]1[cH:4][cH:3][c:2]([OH:1])[cH:14][cH:13]1>Cl[Pd]Cl.O=C(O)O.[Cs+].[Cs+].[Fe+2]>[OH:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][c:8]([F:9])[cH:10][cH:11][cH:12]2)[cH:13][cH:14]1\"}",
"reactionStep": {
"id": "sa_be3860f16d1fe9803b636397",
"reactionHash": "abb6e9635ec802f40f869f78313dccb67126f4ea0196810d3b8b7e98e7c2d711"
},
"children": [
{
"id": "7742",
"routeId": "sa_c9f2f93418eb845a4a74c657",
"moleculeId": "sa_c61789bba57fadeea1a75725",
"parentId": "7741",
"isLeaf": true,
"molecule": {
"id": "sa_c61789bba57fadeea1a75725",
"inchikey": "COIQUVGFTILYGA-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(O)cc1"
},
"smiles": "OB(O)c1ccc(O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7743",
"routeId": "sa_c9f2f93418eb845a4a74c657",
"moleculeId": "sa_b7c360f8ff23d12271c60b6a",
"parentId": "7741",
"isLeaf": true,
"molecule": {
"id": "sa_b7c360f8ff23d12271c60b6a",
"inchikey": "VSKSBSORLCDRHS-UHFFFAOYSA-N",
"smiles": "Fc1cccc(I)c1"
},
"smiles": "Fc1cccc(I)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "7744",
"routeId": "sa_c9f2f93418eb845a4a74c657",
"moleculeId": "sa_b8dd371ca8972b3f38a71adc",
"parentId": "7739",
"isLeaf": true,
"molecule": {
"id": "sa_b8dd371ca8972b3f38a71adc",
"inchikey": "QDQVXVRZVCTVHE-YFKPBYRVSA-N",
"smiles": "CC(C)OC(=O)[C@H](C)N"
},
"smiles": "CC(C)OC(=O)[C@H](C)N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7745",
"routeId": "sa_c9f2f93418eb845a4a74c657",
"moleculeId": "sa_312a7cd3d48a055e9bc98180",
"parentId": "7739",
"isLeaf": true,
"molecule": {
"id": "sa_312a7cd3d48a055e9bc98180",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"smiles": "O=P(Cl)(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}