Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1O
InChiKey
WYQACTRTFCGEGD-UHFFFAOYSA-N
Route Signature
13cbf03bb990425446dd38d929ac7601e70cf6723c24ce6947ca73effb9c0747
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_0dd2b88bea19360b26ec1236",
"signature": "13cbf03bb990425446dd38d929ac7601e70cf6723c24ce6947ca73effb9c0747",
"contentHash": "50230528a6b39a25fedc0767f4cc7c40aac427c4fdfa733f03565b6ec7c69541",
"length": 3,
"isConvergent": true
},
"target": {
"id": "sa_0707f27c2d3799fd301e1c5a",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-03935",
"moleculeId": "sa_6fe46cf61174bee783834915",
"smiles": "O=C(NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1O",
"routeLength": 3,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_6fe46cf61174bee783834915",
"inchikey": "WYQACTRTFCGEGD-UHFFFAOYSA-N",
"smiles": "O=C(NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11110",
"routeId": "sa_0dd2b88bea19360b26ec1236",
"moleculeId": "sa_6fe46cf61174bee783834915",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_6fe46cf61174bee783834915",
"inchikey": "WYQACTRTFCGEGD-UHFFFAOYSA-N",
"smiles": "O=C(NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1O"
},
"smiles": "O=C(NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1O",
"reactionStepId": "sa_be41b820f9891999e5c77abe",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110046134A1;1048;1020045\",\"rsmi\":\"O[C:5]([CH2:4][NH:3][C:2](=[O:1])[c:25]1[c:26]([OH:27])[cH:28][cH:29][cH:30][cH:31]1)=[O:6].[NH:7]1[CH2:8][CH2:9][N:10]([C:11](=[O:12])[c:13]2[c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20][cH:21][cH:22]2)[CH2:23][CH2:24]1>CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.O.On1nnc2ccccc21>[O:1]=[C:2]([NH:3][CH2:4][C:5](=[O:6])[N:7]1[CH2:8][CH2:9][N:10]([C:11](=[O:12])[c:13]2[c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20][cH:21][cH:22]2)[CH2:23][CH2:24]1)[c:25]1[c:26]([OH:27])[cH:28][cH:29][cH:30][cH:31]1\"},\"mapped_reaction_smiles\":\"O[C:5]([CH2:4][NH:3][C:2](=[O:1])[c:25]1[c:26]([OH:27])[cH:28][cH:29][cH:30][cH:31]1)=[O:6].[NH:7]1[CH2:8][CH2:9][N:10]([C:11](=[O:12])[c:13]2[c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20][cH:21][cH:22]2)[CH2:23][CH2:24]1>CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.O.On1nnc2ccccc21>[O:1]=[C:2]([NH:3][CH2:4][C:5](=[O:6])[N:7]1[CH2:8][CH2:9][N:10]([C:11](=[O:12])[c:13]2[c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20][cH:21][cH:22]2)[CH2:23][CH2:24]1)[c:25]1[c:26]([OH:27])[cH:28][cH:29][cH:30][cH:31]1\"}",
"reactionStep": {
"id": "sa_be41b820f9891999e5c77abe",
"reactionHash": "dc61c2b5e3f36822f43baa2727722c11f7b25a30db4830a7400cf0b941db3792"
},
"children": [
{
"id": "11111",
"routeId": "sa_0dd2b88bea19360b26ec1236",
"moleculeId": "sa_dea84622f2363bd7f61a3674",
"parentId": "11110",
"isLeaf": false,
"molecule": {
"id": "sa_dea84622f2363bd7f61a3674",
"inchikey": "ONJSZLXSECQROL-UHFFFAOYSA-N",
"smiles": "O=C(O)CNC(=O)c1ccccc1O"
},
"smiles": "O=C(O)CNC(=O)c1ccccc1O",
"reactionStepId": "sa_b7c8b412159f7bda94b90274",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110046134A1;1046;1020044\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH2:4][NH:5][C:6](=[O:7])[c:8]1[c:9]([OH:10])[cH:11][cH:12][cH:13][cH:14]1>C1CCOC1.CO.O.[Li+].O>[O:1]=[C:2]([OH:3])[CH2:4][NH:5][C:6](=[O:7])[c:8]1[c:9]([OH:10])[cH:11][cH:12][cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"CC[O:3][C:2](=[O:1])[CH2:4][NH:5][C:6](=[O:7])[c:8]1[c:9]([OH:10])[cH:11][cH:12][cH:13][cH:14]1>C1CCOC1.CO.O.[Li+].O>[O:1]=[C:2]([OH:3])[CH2:4][NH:5][C:6](=[O:7])[c:8]1[c:9]([OH:10])[cH:11][cH:12][cH:13][cH:14]1\"}",
"reactionStep": {
"id": "sa_b7c8b412159f7bda94b90274",
"reactionHash": "4b24a0caec8af41c7a105d5f41a594d666da276e51e550a8ef23b7f88d8445d2"
},
"children": [
{
"id": "11112",
"routeId": "sa_0dd2b88bea19360b26ec1236",
"moleculeId": "sa_566ad5b2f0f185290689be17",
"parentId": "11111",
"isLeaf": true,
"molecule": {
"id": "sa_566ad5b2f0f185290689be17",
"inchikey": "LNWOPEDZGMLKPA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CNC(=O)c1ccccc1O"
},
"smiles": "CCOC(=O)CNC(=O)c1ccccc1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11113",
"routeId": "sa_0dd2b88bea19360b26ec1236",
"moleculeId": "sa_3145e652aca055303532b7c1",
"parentId": "11110",
"isLeaf": false,
"molecule": {
"id": "sa_3145e652aca055303532b7c1",
"inchikey": "VDWDAGOWIJYIGH-UHFFFAOYSA-N",
"smiles": "O=C(c1ccccc1C(F)(F)F)N1CCNCC1"
},
"smiles": "O=C(c1ccccc1C(F)(F)F)N1CCNCC1",
"reactionStepId": "sa_488e1c9589bdfead2c0022d5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110046134A1;0592;1019858\",\"rsmi\":\"c1ccc(C[N:16]2[CH2:15][CH2:14][N:13]([C:2](=[O:1])[c:3]3[c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][cH:10][cH:11][cH:12]3)[CH2:18][CH2:17]2)cc1>CO.O=CO.N.[Pd]>[O:1]=[C:2]([c:3]1[c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][cH:10][cH:11][cH:12]1)[N:13]1[CH2:14][CH2:15][NH:16][CH2:17][CH2:18]1\"},\"mapped_reaction_smiles\":\"c1ccc(C[N:16]2[CH2:15][CH2:14][N:13]([C:2](=[O:1])[c:3]3[c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][cH:10][cH:11][cH:12]3)[CH2:18][CH2:17]2)cc1>CO.O=CO.N.[Pd]>[O:1]=[C:2]([c:3]1[c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][cH:10][cH:11][cH:12]1)[N:13]1[CH2:14][CH2:15][NH:16][CH2:17][CH2:18]1\"}",
"reactionStep": {
"id": "sa_488e1c9589bdfead2c0022d5",
"reactionHash": "86032c2b83aec664dc3e7cfd3d00a79c9eb1bbd0f9a1ef006a9f9735eddd3ab9"
},
"children": [
{
"id": "11114",
"routeId": "sa_0dd2b88bea19360b26ec1236",
"moleculeId": "sa_8fce2322ea3c5747121cec21",
"parentId": "11113",
"isLeaf": false,
"molecule": {
"id": "sa_8fce2322ea3c5747121cec21",
"inchikey": "UOJHYVAKORDOHD-UHFFFAOYSA-N",
"smiles": "O=C(c1ccccc1C(F)(F)F)N1CCN(Cc2ccccc2)CC1"
},
"smiles": "O=C(c1ccccc1C(F)(F)F)N1CCN(Cc2ccccc2)CC1",
"reactionStepId": "sa_0d827fe30d383246856a71f9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110046134A1;0590;1019857\",\"rsmi\":\"O[C:2](=[O:1])[c:3]1[c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][cH:10][cH:11][cH:12]1.[NH:13]1[CH2:14][CH2:15][N:16]([CH2:17][c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[CH2:24][CH2:25]1>CCCCCC.CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.O.On1nnc2ccccc21>[O:1]=[C:2]([c:3]1[c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][cH:10][cH:11][cH:12]1)[N:13]1[CH2:14][CH2:15][N:16]([CH2:17][c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[CH2:24][CH2:25]1\"},\"mapped_reaction_smiles\":\"O[C:2](=[O:1])[c:3]1[c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][cH:10][cH:11][cH:12]1.[NH:13]1[CH2:14][CH2:15][N:16]([CH2:17][c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[CH2:24][CH2:25]1>CCCCCC.CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.O.On1nnc2ccccc21>[O:1]=[C:2]([c:3]1[c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][cH:10][cH:11][cH:12]1)[N:13]1[CH2:14][CH2:15][N:16]([CH2:17][c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[CH2:24][CH2:25]1\"}",
"reactionStep": {
"id": "sa_0d827fe30d383246856a71f9",
"reactionHash": "b62660f457ddd45771eba14841cbd56082adbaad272181559353b353d7f12654"
},
"children": [
{
"id": "11115",
"routeId": "sa_0dd2b88bea19360b26ec1236",
"moleculeId": "sa_cd06f02fa75558355030e8a1",
"parentId": "11114",
"isLeaf": true,
"molecule": {
"id": "sa_cd06f02fa75558355030e8a1",
"inchikey": "FBRJYBGLCHWYOE-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccccc1C(F)(F)F"
},
"smiles": "O=C(O)c1ccccc1C(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11116",
"routeId": "sa_0dd2b88bea19360b26ec1236",
"moleculeId": "sa_09e36465fb6a137e9dd00b2f",
"parentId": "11114",
"isLeaf": true,
"molecule": {
"id": "sa_09e36465fb6a137e9dd00b2f",
"inchikey": "IQXXEPZFOOTTBA-UHFFFAOYSA-N",
"smiles": "c1ccc(CN2CCNCC2)cc1"
},
"smiles": "c1ccc(CN2CCNCC2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}