Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1n[nH]c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O
InChiKey
PKWSPAGTIXNWLL-UHFFFAOYSA-N
Route Content Hash
75561b6661f89291f4e4a5b9b558dd394da62ef7017c0209c2b7d69d88683f12
Route Signature
66ff4c6e3596f5642bcff0b02ddb63f81e5f600b9646c5f8060a4c537323b4f7
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00iv03cu19dds4nvyedi",
"signature": "66ff4c6e3596f5642bcff0b02ddb63f81e5f600b9646c5f8060a4c537323b4f7",
"contentHash": "75561b6661f89291f4e4a5b9b558dd394da62ef7017c0209c2b7d69d88683f12",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00iv03ct19ddon6jk5mp",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00341",
"moleculeId": "ofql8i56f72ibivd1vtidmkp",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ofql8i56f72ibivd1vtidmkp",
"inchikey": "PKWSPAGTIXNWLL-UHFFFAOYSA-N",
"smiles": "Cc1n[nH]c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00iw03cv19ddywmxgfs5",
"routeId": "cmisc00iv03cu19dds4nvyedi",
"moleculeId": "ofql8i56f72ibivd1vtidmkp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140349990A1;1004;1617870\",\"rsmi\":\"O=[C:10]([C:9]1=[C:8](O)[C:6](=[O:7])[N:5]([c:4]2[cH:3][c:2]([CH3:1])[c:28]3[n:23]([cH:22]2)[c:24]([CH3:25])[n:26][n:27]3)[CH:14]1[c:15]1[cH:16][cH:17][c:18]([Cl:19])[cH:20][cH:21]1)[CH3:11].[NH2:12][NH2:13]>O>[CH3:1][c:2]1[cH:3][c:4]([N:5]2[C:6](=[O:7])[c:8]3[c:9]([c:10]([CH3:11])[n:12][nH:13]3)[CH:14]2[c:15]2[cH:16][cH:17][c:18]([Cl:19])[cH:20][cH:21]2)[cH:22][n:23]2[c:24]([CH3:25])[n:26][n:27][c:28]12\"}",
"molecule": {
"id": "ofql8i56f72ibivd1vtidmkp",
"inchikey": "PKWSPAGTIXNWLL-UHFFFAOYSA-N",
"smiles": "Cc1n[nH]c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O"
},
"children": [
{
"id": "cmisc00iw03cw19ddpynizou0",
"routeId": "cmisc00iv03cu19dds4nvyedi",
"moleculeId": "oscz3uiod1h3uq3fs4qbgp0y",
"parentId": "cmisc00iw03cv19ddywmxgfs5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140349990A1;0975;1617860\",\"rsmi\":\"CCO[C:7]([C:5]([CH2:4][C:2]([CH3:1])=[O:3])=[O:6])=[O:8].O=[CH:21][c:22]1[cH:23][cH:24][c:25]([Cl:26])[cH:27][cH:28]1.[NH2:9][c:10]1[cH:11][n:12]2[c:13]([CH3:14])[n:15][n:16][c:17]2[c:18]([CH3:19])[cH:20]1>>[CH3:1][C:2](=[O:3])[C:4]1=[C:5]([OH:6])[C:7](=[O:8])[N:9]([c:10]2[cH:11][n:12]3[c:13]([CH3:14])[n:15][n:16][c:17]3[c:18]([CH3:19])[cH:20]2)[CH:21]1[c:22]1[cH:23][cH:24][c:25]([Cl:26])[cH:27][cH:28]1\"}",
"molecule": {
"id": "oscz3uiod1h3uq3fs4qbgp0y",
"inchikey": "UAOZFBSJKCSENQ-UHFFFAOYSA-N",
"smiles": "CC(=O)C1=C(O)C(=O)N(c2cc(C)c3nnc(C)n3c2)C1c1ccc(Cl)cc1"
},
"children": [
{
"id": "cmisc00iw03cy19dd35m1hlbh",
"routeId": "cmisc00iv03cu19dds4nvyedi",
"moleculeId": "ziovq8w87g6jskcfe46i19v0",
"parentId": "cmisc00iw03cw19ddpynizou0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ziovq8w87g6jskcfe46i19v0",
"inchikey": "OYQVQWIASIXXRT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)CC(C)=O"
},
"children": []
},
{
"id": "cmisc00ix03cz19ddsvcotx7o",
"routeId": "cmisc00iv03cu19dds4nvyedi",
"moleculeId": "sd3svtnge8ixalutx24y0t2e",
"parentId": "cmisc00iw03cw19ddpynizou0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140349990A1;0874;1617830\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[cH:3][c:2]([CH3:1])[c:12]2[n:7]([cH:6]1)[c:8]([CH3:9])[n:10][n:11]2>CO.[H][H].[Pd]>[CH3:1][c:2]1[cH:3][c:4]([NH2:5])[cH:6][n:7]2[c:8]([CH3:9])[n:10][n:11][c:12]12\"}",
"molecule": {
"id": "sd3svtnge8ixalutx24y0t2e",
"inchikey": "OIQBRQXGHWVXKY-UHFFFAOYSA-N",
"smiles": "Cc1cc(N)cn2c(C)nnc12"
},
"children": [
{
"id": "cmisc00ix03d119ddx8k1kccv",
"routeId": "cmisc00iv03cu19dds4nvyedi",
"moleculeId": "v3k2032175d3axh4tobkbmrr",
"parentId": "cmisc00ix03cz19ddsvcotx7o",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140349990A1;0872;1617829\",\"rsmi\":\"O=[C:10]([CH3:11])[NH:12][NH:13][c:14]1[c:2]([CH3:1])[cH:3][c:4]([N+:5](=[O:6])[O-:7])[cH:8][n:9]1>C1COCCO1.CC(=O)O>[CH3:1][c:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[cH:8][n:9]2[c:10]([CH3:11])[n:12][n:13][c:14]12\"}",
"molecule": {
"id": "v3k2032175d3axh4tobkbmrr",
"inchikey": "GKMNUWYJEWYKIS-UHFFFAOYSA-N",
"smiles": "Cc1cc([N+](=O)[O-])cn2c(C)nnc12"
},
"children": [
{
"id": "cmisc00ix03d219dd0v84dd2u",
"routeId": "cmisc00iv03cu19dds4nvyedi",
"moleculeId": "r2lz3v7l3rfcffusp8z9j4f2",
"parentId": "cmisc00ix03d119ddx8k1kccv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140349990A1;0870;1617828\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[NH2:4][NH:5][c:6]1[n:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][c:14]1[CH3:15]>C1COCCO1>[CH3:1][C:2](=[O:3])[NH:4][NH:5][c:6]1[n:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][c:14]1[CH3:15]\"}",
"molecule": {
"id": "r2lz3v7l3rfcffusp8z9j4f2",
"inchikey": "HXTKJUJJTJXIET-UHFFFAOYSA-N",
"smiles": "CC(=O)NNc1ncc([N+](=O)[O-])cc1C"
},
"children": [
{
"id": "cmisc00ix03d319ddk804l6cn",
"routeId": "cmisc00iv03cu19dds4nvyedi",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisc00ix03d219dd0v84dd2u",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"children": []
},
{
"id": "cmisc00ix03d419ddkcgc1zgz",
"routeId": "cmisc00iv03cu19dds4nvyedi",
"moleculeId": "r92yazxvwu8b4y79xjo2wyiv",
"parentId": "cmisc00ix03d219dd0v84dd2u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140349990A1;0868;1617827\",\"rsmi\":\"Cl[c:10]1[c:2]([CH3:1])[cH:3][c:4]([N+:5](=[O:6])[O-:7])[cH:8][n:9]1.[NH2:11][NH2:12]>CCO.O>[CH3:1][c:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[cH:8][n:9][c:10]1[NH:11][NH2:12]\"}",
"molecule": {
"id": "r92yazxvwu8b4y79xjo2wyiv",
"inchikey": "CSHKMLIZQJQZBQ-UHFFFAOYSA-N",
"smiles": "Cc1cc([N+](=O)[O-])cnc1NN"
},
"children": [
{
"id": "cmisc00ix03d519ddqgg0sdyd",
"routeId": "cmisc00iv03cu19dds4nvyedi",
"moleculeId": "scyk3qyzjktnng71zc6mlud7",
"parentId": "cmisc00ix03d419ddkcgc1zgz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "scyk3qyzjktnng71zc6mlud7",
"inchikey": "OSIOIGXJUZTWRI-UHFFFAOYSA-N",
"smiles": "Cc1cc([N+](=O)[O-])cnc1Cl"
},
"children": []
},
{
"id": "cmisc00ix03d619ddvjyg33v5",
"routeId": "cmisc00iv03cu19dds4nvyedi",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisc00ix03d419ddkcgc1zgz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "cmisc00ix03d019ddcickmmb8",
"routeId": "cmisc00iv03cu19dds4nvyedi",
"moleculeId": "cv3xivhr0k5akoebqfuhhthf",
"parentId": "cmisc00iw03cw19ddpynizou0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cv3xivhr0k5akoebqfuhhthf",
"inchikey": "AVPYQKSLYISFPO-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(Cl)cc1"
},
"children": []
}
]
},
{
"id": "cmisc00iw03cx19ddupg22z9a",
"routeId": "cmisc00iv03cu19dds4nvyedi",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisc00iw03cv19ddywmxgfs5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"children": []
}
]
}
}