Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=Cn1cc(CNc2ccc(C(C)C)nc2)cn1
InChiKey
BSHKRQGQCBXVRK-UHFFFAOYSA-N
Route Content Hash
459d1aba9603d2dfbbcf42937ac7ec96ff5798e9775267fc0812efe49305ab22
Route Signature
99021dac8ce0bf05c2bd38a961029d8c9481dd0fcdb10c849801ec8f60c4e261
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07yz01mi5iddlfvau4k0",
"signature": "99021dac8ce0bf05c2bd38a961029d8c9481dd0fcdb10c849801ec8f60c4e261",
"contentHash": "459d1aba9603d2dfbbcf42937ac7ec96ff5798e9775267fc0812efe49305ab22",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07yz01mh5idd52k0o97b",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00306",
"moleculeId": "iouqa46ikm6p1uefpes386dp",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "iouqa46ikm6p1uefpes386dp",
"inchikey": "BSHKRQGQCBXVRK-UHFFFAOYSA-N",
"smiles": "C=Cn1cc(CNc2ccc(C(C)C)nc2)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07z001mj5iddksuaxt0m",
"routeId": "cmisc07yz01mi5iddlfvau4k0",
"moleculeId": "iouqa46ikm6p1uefpes386dp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080194640A1;0207;600639\",\"rsmi\":\"O=[CH:6][c:5]1[cH:4][n:3]([CH:2]=[CH2:1])[n:18][cH:17]1.[NH2:7][c:8]1[cH:9][cH:10][c:11]([CH:12]([CH3:13])[CH3:14])[n:15][cH:16]1>CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.ClCCCl.O=C(O)O.[Na+].[Na+]>[CH2:1]=[CH:2][n:3]1[cH:4][c:5]([CH2:6][NH:7][c:8]2[cH:9][cH:10][c:11]([CH:12]([CH3:13])[CH3:14])[n:15][cH:16]2)[cH:17][n:18]1\"}",
"molecule": {
"id": "iouqa46ikm6p1uefpes386dp",
"inchikey": "BSHKRQGQCBXVRK-UHFFFAOYSA-N",
"smiles": "C=Cn1cc(CNc2ccc(C(C)C)nc2)cn1"
},
"children": [
{
"id": "cmisc07z001mk5iddi77xm1x9",
"routeId": "cmisc07yz01mi5iddlfvau4k0",
"moleculeId": "f377u1ishj3o0gszrme55izi",
"parentId": "cmisc07z001mj5iddksuaxt0m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080194640A1;0184;600633\",\"rsmi\":\"[CH2:1]=[CH:2][n:3]1[cH:4][c:5]([CH2:6][OH:7])[cH:8][n:9]1>ClCCl.O=S(=O)(O)O.[Mg+2].[Mn+4].[O-2].[O-2]>[CH2:1]=[CH:2][n:3]1[cH:4][c:5]([CH:6]=[O:7])[cH:8][n:9]1\"}",
"molecule": {
"id": "f377u1ishj3o0gszrme55izi",
"inchikey": "PRSLZFDVLMBABM-UHFFFAOYSA-N",
"smiles": "C=Cn1cc(C=O)cn1"
},
"children": [
{
"id": "cmisc07z001mm5idd6nw0i414",
"routeId": "cmisc07yz01mi5iddlfvau4k0",
"moleculeId": "sg75rmxxvesoy5dghy0iw5g1",
"parentId": "cmisc07z001mk5iddi77xm1x9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080194640A1;0181;600632\",\"rsmi\":\"CCO[C:6]([c:5]1[cH:4][n:3]([CH:2]=[CH2:1])[n:9][cH:8]1)=[O:7]>CC(C)C[Al+]CC(C)C.CCOCC.CO.Cc1ccccc1.O.O.O.O.O=C(O)C(O)C(O)C(=O)O.[HH].[K+].[Na+]>[CH2:1]=[CH:2][n:3]1[cH:4][c:5]([CH2:6][OH:7])[cH:8][n:9]1\"}",
"molecule": {
"id": "sg75rmxxvesoy5dghy0iw5g1",
"inchikey": "NNLHOACGXCWDKA-UHFFFAOYSA-N",
"smiles": "C=Cn1cc(CO)cn1"
},
"children": [
{
"id": "cmisc07z101mo5iddzl83282q",
"routeId": "cmisc07yz01mi5iddlfvau4k0",
"moleculeId": "pguzxrwydxw4exoe4nej90s0",
"parentId": "cmisc07z001mm5idd6nw0i414",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080194640A1;0175;600630\",\"rsmi\":\"Cl[CH2:1][CH2:2][n:3]1[cH:4][c:5]([C:6](=[O:7])[O:8][CH2:9][CH3:10])[cH:11][n:12]1>C1CCC2=NCCCN2CC1.CS(C)=O.O>[CH2:1]=[CH:2][n:3]1[cH:4][c:5]([C:6](=[O:7])[O:8][CH2:9][CH3:10])[cH:11][n:12]1\"}",
"molecule": {
"id": "pguzxrwydxw4exoe4nej90s0",
"inchikey": "NYERVSDEKOEYRS-UHFFFAOYSA-N",
"smiles": "C=Cn1cc(C(=O)OCC)cn1"
},
"children": [
{
"id": "cmisc07z101ms5iddajfqhzwp",
"routeId": "cmisc07yz01mi5iddlfvau4k0",
"moleculeId": "gyyjcfjy97mzws8o1bupjkf9",
"parentId": "cmisc07z101mo5iddzl83282q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gyyjcfjy97mzws8o1bupjkf9",
"inchikey": "CQEZIEMQWNYOSD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnn(CCCl)c1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc07z001ml5iddfzeyulzs",
"routeId": "cmisc07yz01mi5iddlfvau4k0",
"moleculeId": "v7ri21nvcsw7smiyblz8zf5v",
"parentId": "cmisc07z001mj5iddksuaxt0m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080194640A1;0278;600651\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:8][c:7]1[cH:6][cH:5][c:4]([CH:2]([CH3:1])[CH3:3])[n:10][cH:9]1>C1COCCO1.CCOCC.Cl>[CH3:1][CH:2]([CH3:3])[c:4]1[cH:5][cH:6][c:7]([NH2:8])[cH:9][n:10]1\"}",
"molecule": {
"id": "v7ri21nvcsw7smiyblz8zf5v",
"inchikey": "XYGFISRAXLLACA-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc(N)cn1"
},
"children": [
{
"id": "cmisc07z001mn5iddozl90nyg",
"routeId": "cmisc07yz01mi5iddlfvau4k0",
"moleculeId": "c8hgc84t96p84si0xonwtkmo",
"parentId": "cmisc07z001ml5iddfzeyulzs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080194640A1;0276;600650\",\"rsmi\":\"O[C:9]([c:7]1[cH:6][cH:5][c:4]([CH:2]([CH3:1])[CH3:3])[n:17][cH:16]1)=[O:10].[N-]=[N+]=[N:8]P(=O)(c1ccccc1)c1ccccc1.[OH:11][C:12]([CH3:13])([CH3:14])[CH3:15]>CCN(CC)CC>[CH3:1][CH:2]([CH3:3])[c:4]1[cH:5][cH:6][c:7]([NH:8][C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[cH:16][n:17]1\"}",
"molecule": {
"id": "c8hgc84t96p84si0xonwtkmo",
"inchikey": "GPMORISKRMLPFN-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc(NC(=O)OC(C)(C)C)cn1"
},
"children": [
{
"id": "cmisc07z101mp5iddimletp68",
"routeId": "cmisc07yz01mi5iddlfvau4k0",
"moleculeId": "wfo3wxdzf1icttmx9k8so773",
"parentId": "cmisc07z001mn5iddozl90nyg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wfo3wxdzf1icttmx9k8so773",
"inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)O"
},
"children": []
},
{
"id": "cmisc07z101mq5idd5kxsxebr",
"routeId": "cmisc07yz01mi5iddlfvau4k0",
"moleculeId": "wwmovom7wiclhn826dkymztj",
"parentId": "cmisc07z001mn5iddozl90nyg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wwmovom7wiclhn826dkymztj",
"inchikey": "XVWRBXILGFEMKA-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc(C(=O)O)cn1"
},
"children": []
},
{
"id": "cmisc07z101mr5iddrg7kv8sf",
"routeId": "cmisc07yz01mi5iddlfvau4k0",
"moleculeId": "u4lidylo469izlivzsn079o7",
"parentId": "cmisc07z001mn5iddozl90nyg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u4lidylo469izlivzsn079o7",
"inchikey": "MKRTXPORKIRPDG-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1"
},
"children": []
}
]
}
]
}
]
}
}