Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)Nc1nc(Nc2cc(-c3c[nH]nc3C(F)(F)F)ncn2)cc2ccn(CCO)c(=O)c12
InChiKey
FURLIWMMJMOOOY-UHFFFAOYSA-N
Route Content Hash
37de79e3249ef76244767ac129700b35256ff5606e0f80a84b948f54c046c418
Route Signature
f05351b16dd1a40036eaf7193f43e3db9436041d9b6e3bc3bad590621336c66e
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwri00c9zfddj5y3fzjh",
"signature": "f05351b16dd1a40036eaf7193f43e3db9436041d9b6e3bc3bad590621336c66e",
"contentHash": "37de79e3249ef76244767ac129700b35256ff5606e0f80a84b948f54c046c418",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07wn01e25iddn8p1c6g4",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05424",
"moleculeId": "ytrz7ep5z6birmcrsq8du9za",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ytrz7ep5z6birmcrsq8du9za",
"inchikey": "FURLIWMMJMOOOY-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Nc1nc(Nc2cc(-c3c[nH]nc3C(F)(F)F)ncn2)cc2ccn(CCO)c(=O)c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwrj00cazfddgd3kg2o4",
"routeId": "cmisbzwri00c9zfddj5y3fzjh",
"moleculeId": "ytrz7ep5z6birmcrsq8du9za",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110053897A1;0420;1021155\",\"rsmi\":\"Cl[c:18]1[cH:17][c:16]2[c:7]([c:6]([NH:5][C:2]([CH3:1])([CH3:3])[CH3:4])[n:35]1)[c:8](=[O:9])[n:10]([CH2:11][CH2:12][OH:13])[cH:14][cH:15]2.[NH2:19][c:20]1[n:21][cH:22][n:23][c:24](-[c:25]2[cH:26][nH:27][n:28][c:29]2[C:30]([F:31])([F:32])[F:33])[cH:34]1>CC(C)(C)O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(O)O.[Cs+].[Cs+].[Pd].[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[c:7]2[c:8](=[O:9])[n:10]([CH2:11][CH2:12][OH:13])[cH:14][cH:15][c:16]2[cH:17][c:18]([NH:19][c:20]2[n:21][cH:22][n:23][c:24](-[c:25]3[cH:26][nH:27][n:28][c:29]3[C:30]([F:31])([F:32])[F:33])[cH:34]2)[n:35]1\"}",
"molecule": {
"id": "ytrz7ep5z6birmcrsq8du9za",
"inchikey": "FURLIWMMJMOOOY-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Nc1nc(Nc2cc(-c3c[nH]nc3C(F)(F)F)ncn2)cc2ccn(CCO)c(=O)c12"
},
"children": [
{
"id": "cmisbzwrk00cbzfdduqpths2o",
"routeId": "cmisbzwri00c9zfddj5y3fzjh",
"moleculeId": "f5fec9f29gfj62m5i949hyf6",
"parentId": "cmisbzwrj00cazfddgd3kg2o4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110053897A1;0485;1021189\",\"rsmi\":\"Br[CH2:11][CH2:12][OH:13].[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[c:7]2[c:8](=[O:9])[nH:10][cH:14][cH:15][c:16]2[cH:17][c:18]([Cl:19])[n:20]1>CN(C)C=O.O=C(O)O.[Cs+].[Cs+].I.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[c:7]2[c:8](=[O:9])[n:10]([CH2:11][CH2:12][OH:13])[cH:14][cH:15][c:16]2[cH:17][c:18]([Cl:19])[n:20]1\"}",
"molecule": {
"id": "f5fec9f29gfj62m5i949hyf6",
"inchikey": "DRVMSLVKVZNGSB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Nc1nc(Cl)cc2ccn(CCO)c(=O)c12"
},
"children": [
{
"id": "cmisbzwrk00cdzfddgd9r6yee",
"routeId": "cmisbzwri00c9zfddj5y3fzjh",
"moleculeId": "th25pl7loswc96j028e3csso",
"parentId": "cmisbzwrk00cbzfdduqpths2o",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110053897A1;0484;1021188\",\"rsmi\":\"Cl[c:6]1[c:7]2[c:8](=[O:9])[nH:10][cH:11][cH:12][c:13]2[cH:14][c:15]([Cl:16])[n:17]1.[CH3:1][C:2]([CH3:3])([CH3:4])[NH2:5]>CC(C)O.CCN(C(C)C)C(C)C>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[c:7]2[c:8](=[O:9])[nH:10][cH:11][cH:12][c:13]2[cH:14][c:15]([Cl:16])[n:17]1\"}",
"molecule": {
"id": "th25pl7loswc96j028e3csso",
"inchikey": "XEAQDILYHYCARN-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Nc1nc(Cl)cc2cc[nH]c(=O)c12"
},
"children": [
{
"id": "cmisbzwrk00chzfddpf6bulco",
"routeId": "cmisbzwri00c9zfddj5y3fzjh",
"moleculeId": "sozqktkx4x09inbzl5iuw8tk",
"parentId": "cmisbzwrk00cdzfddgd9r6yee",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sozqktkx4x09inbzl5iuw8tk",
"inchikey": "YBRBMKDOPFTVDT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)N"
},
"children": []
},
{
"id": "cmisbzwrl00cizfdd227gxs4o",
"routeId": "cmisbzwri00c9zfddj5y3fzjh",
"moleculeId": "h0x28rpmin237wi9rbhvhkol",
"parentId": "cmisbzwrk00cdzfddgd9r6yee",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h0x28rpmin237wi9rbhvhkol",
"inchikey": "UIVWSQSYQQDTRE-UHFFFAOYSA-N",
"smiles": "O=c1[nH]ccc2cc(Cl)nc(Cl)c12"
},
"children": []
}
]
},
{
"id": "cmisbzwrk00cezfddrjn2c0kw",
"routeId": "cmisbzwri00c9zfddj5y3fzjh",
"moleculeId": "dqhoaydu611ry0cm3yd2xs7o",
"parentId": "cmisbzwrk00cbzfdduqpths2o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dqhoaydu611ry0cm3yd2xs7o",
"inchikey": "LDLCZOVUSADOIV-UHFFFAOYSA-N",
"smiles": "OCCBr"
},
"children": []
}
]
},
{
"id": "cmisbzwrk00cczfddydkeqxqt",
"routeId": "cmisbzwri00c9zfddj5y3fzjh",
"moleculeId": "zs7srigxtk5gho3ux2dslgd1",
"parentId": "cmisbzwrj00cazfddgd3kg2o4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110053897A1;0419;1021154\",\"rsmi\":\"CC1(C)OB([c:7]2[cH:8][nH:9][n:10][c:11]2[C:12]([F:13])([F:14])[F:15])OC1(C)C.Cl[c:6]1[n:5][cH:4][n:3][c:2]([NH2:1])[cH:16]1>C1CCOC1.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.O=C(O)O.[Na+].[Na+]>[NH2:1][c:2]1[n:3][cH:4][n:5][c:6](-[c:7]2[cH:8][nH:9][n:10][c:11]2[C:12]([F:13])([F:14])[F:15])[cH:16]1\"}",
"molecule": {
"id": "zs7srigxtk5gho3ux2dslgd1",
"inchikey": "QQJSJDBPRQACLX-UHFFFAOYSA-N",
"smiles": "Nc1cc(-c2c[nH]nc2C(F)(F)F)ncn1"
},
"children": [
{
"id": "cmisbzwrk00cfzfddli4xtnzr",
"routeId": "cmisbzwri00c9zfddj5y3fzjh",
"moleculeId": "wpkskwhlw2c679y98bl9s7le",
"parentId": "cmisbzwrk00cczfddydkeqxqt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wpkskwhlw2c679y98bl9s7le",
"inchikey": "WHYPQJYBTNZKBY-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2c[nH]nc2C(F)(F)F)OC1(C)C"
},
"children": []
},
{
"id": "cmisbzwrk00cgzfddhnxcx2cb",
"routeId": "cmisbzwri00c9zfddj5y3fzjh",
"moleculeId": "i4fdx845atwju9epdr8zxjbk",
"parentId": "cmisbzwrk00cczfddydkeqxqt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i4fdx845atwju9epdr8zxjbk",
"inchikey": "DUKKRSPKJMHASP-UHFFFAOYSA-N",
"smiles": "Nc1cc(Cl)ncn1"
},
"children": []
}
]
}
]
}
}