Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCS(=O)(=O)N1CCN(S(=O)(=O)Nc2cc(OC)nc(SCc3cccc(F)c3F)n2)CC1
InChiKey
TYZSLSCNGAVHRG-UHFFFAOYSA-N
Route Signature
43b42db8b2dce250497970943d51293b76a657ccd25688a546eb95c8d6f3f8be
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_77ea03d2a79e805f88bbc91d",
"signature": "43b42db8b2dce250497970943d51293b76a657ccd25688a546eb95c8d6f3f8be",
"contentHash": "d64fe35b47363f400fd6f62f1ddb30561b258bb07ab98af3f98d9c18fa11231b",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_ec580555e2dde640b60779f9",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-05377",
"moleculeId": "sa_dc194c9f0a0646bd219a5725",
"smiles": "CCS(=O)(=O)N1CCN(S(=O)(=O)Nc2cc(OC)nc(SCc3cccc(F)c3F)n2)CC1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_dc194c9f0a0646bd219a5725",
"inchikey": "TYZSLSCNGAVHRG-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)N1CCN(S(=O)(=O)Nc2cc(OC)nc(SCc3cccc(F)c3F)n2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "2757",
"routeId": "sa_77ea03d2a79e805f88bbc91d",
"moleculeId": "sa_dc194c9f0a0646bd219a5725",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_dc194c9f0a0646bd219a5725",
"inchikey": "TYZSLSCNGAVHRG-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)N1CCN(S(=O)(=O)Nc2cc(OC)nc(SCc3cccc(F)c3F)n2)CC1"
},
"smiles": "CCS(=O)(=O)N1CCN(S(=O)(=O)Nc2cc(OC)nc(SCc3cccc(F)c3F)n2)CC1",
"reactionStepId": "sa_7209e999ba2056871daf58f4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130203991A1;0650;1406150\",\"rsmi\":\"Cl[c:14]1[n:15][c:16]([S:17][CH2:18][c:19]2[c:20]([F:21])[c:22]([F:23])[cH:24][cH:25][cH:26]2)[n:27][c:28]([O:29][CH3:30])[cH:31]1.[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[N:6]1[CH2:7][CH2:8][N:9]([S:10](=[O:11])(=[O:12])[NH2:13])[CH2:32][CH2:33]1>>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[N:6]1[CH2:7][CH2:8][N:9]([S:10](=[O:11])(=[O:12])[NH:13][c:14]2[n:15][c:16]([S:17][CH2:18][c:19]3[c:20]([F:21])[c:22]([F:23])[cH:24][cH:25][cH:26]3)[n:27][c:28]([O:29][CH3:30])[cH:31]2)[CH2:32][CH2:33]1\"},\"mapped_reaction_smiles\":\"Cl[c:14]1[n:15][c:16]([S:17][CH2:18][c:19]2[c:20]([F:21])[c:22]([F:23])[cH:24][cH:25][cH:26]2)[n:27][c:28]([O:29][CH3:30])[cH:31]1.[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[N:6]1[CH2:7][CH2:8][N:9]([S:10](=[O:11])(=[O:12])[NH2:13])[CH2:32][CH2:33]1>>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[N:6]1[CH2:7][CH2:8][N:9]([S:10](=[O:11])(=[O:12])[NH:13][c:14]2[n:15][c:16]([S:17][CH2:18][c:19]3[c:20]([F:21])[c:22]([F:23])[cH:24][cH:25][cH:26]3)[n:27][c:28]([O:29][CH3:30])[cH:31]2)[CH2:32][CH2:33]1\"}",
"reactionStep": {
"id": "sa_7209e999ba2056871daf58f4",
"reactionHash": "de0edd446081c69d16002709171d00b33b6ff9762ce48ef6fc0f67f4d1255dde"
},
"children": [
{
"id": "2758",
"routeId": "sa_77ea03d2a79e805f88bbc91d",
"moleculeId": "sa_541c9169bafc49e26ab5b8c1",
"parentId": "2757",
"isLeaf": false,
"molecule": {
"id": "sa_541c9169bafc49e26ab5b8c1",
"inchikey": "FQNRPECSRQHPBS-UHFFFAOYSA-N",
"smiles": "COc1cc(Cl)nc(SCc2cccc(F)c2F)n1"
},
"smiles": "COc1cc(Cl)nc(SCc2cccc(F)c2F)n1",
"reactionStepId": "sa_f411c9519e2a6ccfbbe5e688",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130203991A1;0448;1406102\",\"rsmi\":\"Cl[c:3]1[cH:4][c:5]([Cl:6])[n:7][c:8]([S:9][CH2:10][c:11]2[c:12]([F:13])[c:14]([F:15])[cH:16][cH:17][cH:18]2)[n:19]1.[CH3:1][OH:2]>O.[HH].[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([Cl:6])[n:7][c:8]([S:9][CH2:10][c:11]2[c:12]([F:13])[c:14]([F:15])[cH:16][cH:17][cH:18]2)[n:19]1\"},\"mapped_reaction_smiles\":\"Cl[c:3]1[cH:4][c:5]([Cl:6])[n:7][c:8]([S:9][CH2:10][c:11]2[c:12]([F:13])[c:14]([F:15])[cH:16][cH:17][cH:18]2)[n:19]1.[CH3:1][OH:2]>O.[HH].[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([Cl:6])[n:7][c:8]([S:9][CH2:10][c:11]2[c:12]([F:13])[c:14]([F:15])[cH:16][cH:17][cH:18]2)[n:19]1\"}",
"reactionStep": {
"id": "sa_f411c9519e2a6ccfbbe5e688",
"reactionHash": "45b6df206c7c0e6e40108f57fe5b37a53cab1f42637fca2921679be34e11ddf0"
},
"children": [
{
"id": "2759",
"routeId": "sa_77ea03d2a79e805f88bbc91d",
"moleculeId": "sa_963b293f0ceb209eb411f203",
"parentId": "2758",
"isLeaf": true,
"molecule": {
"id": "sa_963b293f0ceb209eb411f203",
"inchikey": "HAAZJBRNLANYIA-UHFFFAOYSA-N",
"smiles": "Fc1cccc(CSc2nc(Cl)cc(Cl)n2)c1F"
},
"smiles": "Fc1cccc(CSc2nc(Cl)cc(Cl)n2)c1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2760",
"routeId": "sa_77ea03d2a79e805f88bbc91d",
"moleculeId": "sa_061a3efbe4d30c2cc87d48e7",
"parentId": "2758",
"isLeaf": true,
"molecule": {
"id": "sa_061a3efbe4d30c2cc87d48e7",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"smiles": "CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "2761",
"routeId": "sa_77ea03d2a79e805f88bbc91d",
"moleculeId": "sa_0188bd7259535a65705629b5",
"parentId": "2757",
"isLeaf": false,
"molecule": {
"id": "sa_0188bd7259535a65705629b5",
"inchikey": "ZHBUZQJKBARBEI-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)N1CCN(S(N)(=O)=O)CC1"
},
"smiles": "CCS(=O)(=O)N1CCN(S(N)(=O)=O)CC1",
"reactionStepId": "sa_85c57e292b58cd9605b53475",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130203991A1;0654;1406151\",\"rsmi\":\"N[S:10]([NH2:11])(=[O:12])=[O:13].[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[N:6]1[CH2:7][CH2:8][NH:9][CH2:14][CH2:15]1>C1COCCO1>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[N:6]1[CH2:7][CH2:8][N:9]([S:10]([NH2:11])(=[O:12])=[O:13])[CH2:14][CH2:15]1\"},\"mapped_reaction_smiles\":\"N[S:10]([NH2:11])(=[O:12])=[O:13].[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[N:6]1[CH2:7][CH2:8][NH:9][CH2:14][CH2:15]1>C1COCCO1>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[N:6]1[CH2:7][CH2:8][N:9]([S:10]([NH2:11])(=[O:12])=[O:13])[CH2:14][CH2:15]1\"}",
"reactionStep": {
"id": "sa_85c57e292b58cd9605b53475",
"reactionHash": "5ad000e8acb0644840265f51935c69b05f2a2f395a1ff84a4cdd052238896986"
},
"children": [
{
"id": "2762",
"routeId": "sa_77ea03d2a79e805f88bbc91d",
"moleculeId": "sa_0be676de088c38cd6c114440",
"parentId": "2761",
"isLeaf": true,
"molecule": {
"id": "sa_0be676de088c38cd6c114440",
"inchikey": "BIYGAOBOLDXNHM-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)N1CCNCC1"
},
"smiles": "CCS(=O)(=O)N1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2763",
"routeId": "sa_77ea03d2a79e805f88bbc91d",
"moleculeId": "sa_a738d4ac02b915176fb27bc1",
"parentId": "2761",
"isLeaf": true,
"molecule": {
"id": "sa_a738d4ac02b915176fb27bc1",
"inchikey": "NVBFHJWHLNUMCV-UHFFFAOYSA-N",
"smiles": "NS(N)(=O)=O"
},
"smiles": "NS(N)(=O)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}