Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cnc(N2CCC2)c(Cl)c1
InChiKey
FSLONWVRMTTYPU-UHFFFAOYSA-N
Route Signature
42246c27cc82274ef64927d7435f2d257d868fac518ad8cb4e8f1b5434cd0d9e
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a31744be1ff2964bf8c5fe28",
"signature": "42246c27cc82274ef64927d7435f2d257d868fac518ad8cb4e8f1b5434cd0d9e",
"contentHash": "bd77685f7eae204537fcac0175ba8c043f98280341cb735a000b9277ec527b40",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_cfb97ef91457bd8a7e594bf5",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08698",
"moleculeId": "sa_892c50d858aad921fd97ac22",
"smiles": "N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cnc(N2CCC2)c(Cl)c1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_892c50d858aad921fd97ac22",
"inchikey": "FSLONWVRMTTYPU-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cnc(N2CCC2)c(Cl)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8643",
"routeId": "sa_a31744be1ff2964bf8c5fe28",
"moleculeId": "sa_892c50d858aad921fd97ac22",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_892c50d858aad921fd97ac22",
"inchikey": "FSLONWVRMTTYPU-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cnc(N2CCC2)c(Cl)c1"
},
"smiles": "N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cnc(N2CCC2)c(Cl)c1",
"reactionStepId": "sa_38ea807f0389b210819e484b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150259327A1;0339;1751752\",\"rsmi\":\"F[c:10]1[c:8]([Cl:9])[cH:7][c:6]([O:5][c:4]2[c:3]([C:2]#[N:1])[cH:31][c:19]([S:20](=[O:21])(=[O:22])[NH:23][c:24]3[n:25][cH:26][c:27]([F:28])[cH:29][cH:30]3)[cH:18][cH:17]2)[cH:16][n:15]1.[NH:11]1[CH2:12][CH2:13][CH2:14]1>CS(C)=O.O=C(O)O.[K+].[K+]>[N:1]#[C:2][c:3]1[c:4]([O:5][c:6]2[cH:7][c:8]([Cl:9])[c:10]([N:11]3[CH2:12][CH2:13][CH2:14]3)[n:15][cH:16]2)[cH:17][cH:18][c:19]([S:20](=[O:21])(=[O:22])[NH:23][c:24]2[n:25][cH:26][c:27]([F:28])[cH:29][cH:30]2)[cH:31]1\"},\"mapped_reaction_smiles\":\"F[c:10]1[c:8]([Cl:9])[cH:7][c:6]([O:5][c:4]2[c:3]([C:2]#[N:1])[cH:31][c:19]([S:20](=[O:21])(=[O:22])[NH:23][c:24]3[n:25][cH:26][c:27]([F:28])[cH:29][cH:30]3)[cH:18][cH:17]2)[cH:16][n:15]1.[NH:11]1[CH2:12][CH2:13][CH2:14]1>CS(C)=O.O=C(O)O.[K+].[K+]>[N:1]#[C:2][c:3]1[c:4]([O:5][c:6]2[cH:7][c:8]([Cl:9])[c:10]([N:11]3[CH2:12][CH2:13][CH2:14]3)[n:15][cH:16]2)[cH:17][cH:18][c:19]([S:20](=[O:21])(=[O:22])[NH:23][c:24]2[n:25][cH:26][c:27]([F:28])[cH:29][cH:30]2)[cH:31]1\"}",
"reactionStep": {
"id": "sa_38ea807f0389b210819e484b",
"reactionHash": "82b574e62ed09d8225062a33ec36febd4f55130ef1065f095a927537bbd8d712"
},
"children": [
{
"id": "8644",
"routeId": "sa_a31744be1ff2964bf8c5fe28",
"moleculeId": "sa_3edf2a7ec025f1195f3401ef",
"parentId": "8643",
"isLeaf": true,
"molecule": {
"id": "sa_3edf2a7ec025f1195f3401ef",
"inchikey": "HONIICLYMWZJFZ-UHFFFAOYSA-N",
"smiles": "C1CNC1"
},
"smiles": "C1CNC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8645",
"routeId": "sa_a31744be1ff2964bf8c5fe28",
"moleculeId": "sa_eb614c16f8330384bfed39b0",
"parentId": "8643",
"isLeaf": false,
"molecule": {
"id": "sa_eb614c16f8330384bfed39b0",
"inchikey": "WUNOURIWQLGIDO-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cnc(F)c(Cl)c1"
},
"smiles": "N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cnc(F)c(Cl)c1",
"reactionStepId": "sa_be7cb5cd128c6fd26d181cea",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150259327A1;0336;1751751\",\"rsmi\":\"F[c:4]1[c:3]([C:2]#[N:1])[cH:28][c:16]([S:17](=[O:18])(=[O:19])[NH:20][c:21]2[n:22][cH:23][c:24]([F:25])[cH:26][cH:27]2)[cH:15][cH:14]1.[OH:5][c:6]1[cH:7][c:8]([Cl:9])[c:10]([F:11])[n:12][cH:13]1>>[N:1]#[C:2][c:3]1[c:4]([O:5][c:6]2[cH:7][c:8]([Cl:9])[c:10]([F:11])[n:12][cH:13]2)[cH:14][cH:15][c:16]([S:17](=[O:18])(=[O:19])[NH:20][c:21]2[n:22][cH:23][c:24]([F:25])[cH:26][cH:27]2)[cH:28]1\"},\"mapped_reaction_smiles\":\"F[c:4]1[c:3]([C:2]#[N:1])[cH:28][c:16]([S:17](=[O:18])(=[O:19])[NH:20][c:21]2[n:22][cH:23][c:24]([F:25])[cH:26][cH:27]2)[cH:15][cH:14]1.[OH:5][c:6]1[cH:7][c:8]([Cl:9])[c:10]([F:11])[n:12][cH:13]1>>[N:1]#[C:2][c:3]1[c:4]([O:5][c:6]2[cH:7][c:8]([Cl:9])[c:10]([F:11])[n:12][cH:13]2)[cH:14][cH:15][c:16]([S:17](=[O:18])(=[O:19])[NH:20][c:21]2[n:22][cH:23][c:24]([F:25])[cH:26][cH:27]2)[cH:28]1\"}",
"reactionStep": {
"id": "sa_be7cb5cd128c6fd26d181cea",
"reactionHash": "b89d57942f3e80a31433781cd3768a6ed3ecd0866965a30c21ff533bcc4b4c40"
},
"children": [
{
"id": "8646",
"routeId": "sa_a31744be1ff2964bf8c5fe28",
"moleculeId": "sa_9ff6752c68da0d70b304ab48",
"parentId": "8645",
"isLeaf": false,
"molecule": {
"id": "sa_9ff6752c68da0d70b304ab48",
"inchikey": "GFYWXIIGCSEULX-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1F"
},
"smiles": "N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1F",
"reactionStepId": "sa_3981156181dc05e466817a06",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150259327A1;0406;1751756\",\"rsmi\":\"Cl[S:9]([c:8]1[cH:7][cH:6][c:4]([F:5])[c:3]([C:2]#[N:1])[cH:20]1)(=[O:10])=[O:11].[NH2:12][c:13]1[n:14][cH:15][c:16]([F:17])[cH:18][cH:19]1>ClCCl.c1ccncc1>[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][cH:7][c:8]([S:9](=[O:10])(=[O:11])[NH:12][c:13]2[n:14][cH:15][c:16]([F:17])[cH:18][cH:19]2)[cH:20]1\"},\"mapped_reaction_smiles\":\"Cl[S:9]([c:8]1[cH:7][cH:6][c:4]([F:5])[c:3]([C:2]#[N:1])[cH:20]1)(=[O:10])=[O:11].[NH2:12][c:13]1[n:14][cH:15][c:16]([F:17])[cH:18][cH:19]1>ClCCl.c1ccncc1>[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][cH:7][c:8]([S:9](=[O:10])(=[O:11])[NH:12][c:13]2[n:14][cH:15][c:16]([F:17])[cH:18][cH:19]2)[cH:20]1\"}",
"reactionStep": {
"id": "sa_3981156181dc05e466817a06",
"reactionHash": "8d593c4c5686599736acf5ca9b098c2d994cd4fb14ec43d49bc8bc6459827016"
},
"children": [
{
"id": "8647",
"routeId": "sa_a31744be1ff2964bf8c5fe28",
"moleculeId": "sa_eddbbae2741beaf7789f7922",
"parentId": "8646",
"isLeaf": true,
"molecule": {
"id": "sa_eddbbae2741beaf7789f7922",
"inchikey": "KDVZADPGGPBAAK-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(S(=O)(=O)Cl)ccc1F"
},
"smiles": "N#Cc1cc(S(=O)(=O)Cl)ccc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8648",
"routeId": "sa_a31744be1ff2964bf8c5fe28",
"moleculeId": "sa_44bf82d432fe463156cdf847",
"parentId": "8646",
"isLeaf": true,
"molecule": {
"id": "sa_44bf82d432fe463156cdf847",
"inchikey": "YJTXQLYMECWULH-UHFFFAOYSA-N",
"smiles": "Nc1ccc(F)cn1"
},
"smiles": "Nc1ccc(F)cn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8649",
"routeId": "sa_a31744be1ff2964bf8c5fe28",
"moleculeId": "sa_a856539bb1ec054beb04ca7e",
"parentId": "8645",
"isLeaf": true,
"molecule": {
"id": "sa_a856539bb1ec054beb04ca7e",
"inchikey": "IETLNKVWDZYCPN-UHFFFAOYSA-N",
"smiles": "Oc1cnc(F)c(Cl)c1"
},
"smiles": "Oc1cnc(F)c(Cl)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}