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 Content Hash
16f47166c5596a27f2bef417bd96fad26540b724843fa0e02e336b7986d1db74
Route Signature
03f2cb7e5e8c3a3636a5703c9782be3c8ba49d3b18abdc0401a701a0fdcefc17
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwq6007ozfdde8a65vg0",
"signature": "03f2cb7e5e8c3a3636a5703c9782be3c8ba49d3b18abdc0401a701a0fdcefc17",
"contentHash": "16f47166c5596a27f2bef417bd96fad26540b724843fa0e02e336b7986d1db74",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07nc00fk5iddd7zz8che",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05377",
"moleculeId": "q22tbsdp8ugladv6r952t60s",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "q22tbsdp8ugladv6r952t60s",
"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": "cmisbzwq6007pzfddvy9z6nix",
"routeId": "cmisbzwq6007ozfdde8a65vg0",
"moleculeId": "q22tbsdp8ugladv6r952t60s",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "q22tbsdp8ugladv6r952t60s",
"inchikey": "TYZSLSCNGAVHRG-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)N1CCN(S(=O)(=O)Nc2cc(OC)nc(SCc3cccc(F)c3F)n2)CC1"
},
"children": [
{
"id": "cmisbzwq6007qzfddxv74tacb",
"routeId": "cmisbzwq6007ozfdde8a65vg0",
"moleculeId": "pplhkyql3n5diqhdwe07c74j",
"parentId": "cmisbzwq6007pzfddvy9z6nix",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "pplhkyql3n5diqhdwe07c74j",
"inchikey": "ZHBUZQJKBARBEI-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)N1CCN(S(N)(=O)=O)CC1"
},
"children": [
{
"id": "cmisbzwq7007szfddlurqpuhz",
"routeId": "cmisbzwq6007ozfdde8a65vg0",
"moleculeId": "jm8li6yz92x8cekauftt5o4u",
"parentId": "cmisbzwq6007qzfddxv74tacb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jm8li6yz92x8cekauftt5o4u",
"inchikey": "BIYGAOBOLDXNHM-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)N1CCNCC1"
},
"children": []
},
{
"id": "cmisbzwq7007tzfddbd1anqaa",
"routeId": "cmisbzwq6007ozfdde8a65vg0",
"moleculeId": "onsekmwqfa9u32r580purghz",
"parentId": "cmisbzwq6007qzfddxv74tacb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "onsekmwqfa9u32r580purghz",
"inchikey": "NVBFHJWHLNUMCV-UHFFFAOYSA-N",
"smiles": "NS(N)(=O)=O"
},
"children": []
}
]
},
{
"id": "cmisbzwq7007rzfdd0rq2hfba",
"routeId": "cmisbzwq6007ozfdde8a65vg0",
"moleculeId": "c7seloe6d36t55q3sy7wacmo",
"parentId": "cmisbzwq6007pzfddvy9z6nix",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "c7seloe6d36t55q3sy7wacmo",
"inchikey": "FQNRPECSRQHPBS-UHFFFAOYSA-N",
"smiles": "COc1cc(Cl)nc(SCc2cccc(F)c2F)n1"
},
"children": [
{
"id": "cmisbzwq7007uzfddh96p72jt",
"routeId": "cmisbzwq6007ozfdde8a65vg0",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisbzwq7007rzfdd0rq2hfba",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisbzwq7007vzfddo9p2t66f",
"routeId": "cmisbzwq6007ozfdde8a65vg0",
"moleculeId": "sr159trslpus0gmwrq2hb644",
"parentId": "cmisbzwq7007rzfdd0rq2hfba",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sr159trslpus0gmwrq2hb644",
"inchikey": "HAAZJBRNLANYIA-UHFFFAOYSA-N",
"smiles": "Fc1cccc(CSc2nc(Cl)cc(Cl)n2)c1F"
},
"children": []
}
]
}
]
}
}