Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1ccc(F)c(C2=CCC3(CC2)OCCO3)n1
InChiKey
UWVHKKWUZDYEAW-UHFFFAOYSA-N
Route Content Hash
3c5ab496bde70b953e5dd6d60172a84b0725c7a5e075be86993f54b8dbb340ea
Route Signature
afbeb2003b499a65a6e63cb5f6a7a2bc845248d84f237d29c5d76d852c57ddc4
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": "cmisc07q600ph5idd93slf4c2",
"signature": "afbeb2003b499a65a6e63cb5f6a7a2bc845248d84f237d29c5d76d852c57ddc4",
"contentHash": "3c5ab496bde70b953e5dd6d60172a84b0725c7a5e075be86993f54b8dbb340ea",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07q600pg5iddc7aike69",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01460",
"moleculeId": "q1z94ryhj58q167nrb1otsu2",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "q1z94ryhj58q167nrb1otsu2",
"inchikey": "UWVHKKWUZDYEAW-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(F)c(C2=CCC3(CC2)OCCO3)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07q700pi5iddnxt5e7vf",
"routeId": "cmisc07q600ph5idd93slf4c2",
"moleculeId": "q1z94ryhj58q167nrb1otsu2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120134987A1;0397;1220759\",\"rsmi\":\"O[CH3:1].[OH:2][C:3](=[O:4])[c:5]1[n:6][c:7]([C:8]2=[CH:9][CH2:10][C:11]3([CH2:12][CH2:13]2)[O:14][CH2:15][CH2:16][O:17]3)[c:18]([F:19])[cH:20][cH:21]1>CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)c1ccncc1.Cl.ClCCl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][c:7]([C:8]2=[CH:9][CH2:10][C:11]3([CH2:12][CH2:13]2)[O:14][CH2:15][CH2:16][O:17]3)[c:18]([F:19])[cH:20][cH:21]1\"}",
"molecule": {
"id": "q1z94ryhj58q167nrb1otsu2",
"inchikey": "UWVHKKWUZDYEAW-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(F)c(C2=CCC3(CC2)OCCO3)n1"
},
"children": [
{
"id": "cmisc07q700pj5iddfhffhewe",
"routeId": "cmisc07q600ph5idd93slf4c2",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc07q700pi5iddnxt5e7vf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc07q800pk5iddxj86vrog",
"routeId": "cmisc07q600ph5idd93slf4c2",
"moleculeId": "iwzk4tr7bxfdz0wb9zh1wqyn",
"parentId": "cmisc07q700pi5iddnxt5e7vf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120134987A1;0395;1220758\",\"rsmi\":\"Br[c:6]1[n:5][c:4]([C:2](=[O:1])[OH:3])[cH:20][cH:19][c:17]1[F:18].CC1(C)OB([C:7]2=[CH:8][CH2:9][C:10]3([CH2:11][CH2:12]2)[O:13][CH2:14][CH2:15][O:16]3)OC1(C)C>ClCCl.Cl[Pd]Cl.[Fe+2]>[O:1]=[C:2]([OH:3])[c:4]1[n:5][c:6]([C:7]2=[CH:8][CH2:9][C:10]3([CH2:11][CH2:12]2)[O:13][CH2:14][CH2:15][O:16]3)[c:17]([F:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "iwzk4tr7bxfdz0wb9zh1wqyn",
"inchikey": "CUBQQMVNYBVYFB-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(F)c(C2=CCC3(CC2)OCCO3)n1"
},
"children": [
{
"id": "cmisc07q800pl5iddrc0ec23i",
"routeId": "cmisc07q600ph5idd93slf4c2",
"moleculeId": "zdygconndx9cn66wwv537kzw",
"parentId": "cmisc07q800pk5iddxj86vrog",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120134987A1;0183;1220672\",\"rsmi\":\"CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:17]([CH3:18])([CH3:19])[O:16]2)OC1(C)C.O=S(=O)(O[C:6]1=[CH:7][CH2:8][C:9]2([CH2:10][CH2:11]1)[O:12][CH2:13][CH2:14][O:15]2)C(F)(F)F>C1COCCO1.CC(=O)O.ClCCl.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([C:6]2=[CH:7][CH2:8][C:9]3([CH2:10][CH2:11]2)[O:12][CH2:13][CH2:14][O:15]3)[O:16][C:17]1([CH3:18])[CH3:19]\"}",
"molecule": {
"id": "zdygconndx9cn66wwv537kzw",
"inchikey": "JCHWHOHZZYWUMP-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(C2=CCC3(CC2)OCCO3)OC1(C)C"
},
"children": [
{
"id": "cmisc07q800pn5iddpad0lmh1",
"routeId": "cmisc07q600ph5idd93slf4c2",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc07q800pl5iddrc0ec23i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc07q800po5idd8lxqawe1",
"routeId": "cmisc07q600ph5idd93slf4c2",
"moleculeId": "pc5sh0ma9e3g46c8b0cfegnv",
"parentId": "cmisc07q800pl5iddrc0ec23i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pc5sh0ma9e3g46c8b0cfegnv",
"inchikey": "NOLMGELTBIIGOL-UHFFFAOYSA-N",
"smiles": "O=S(=O)(OC1=CCC2(CC1)OCCO2)C(F)(F)F"
},
"children": []
}
]
},
{
"id": "cmisc07q800pm5iddj6e6tg3g",
"routeId": "cmisc07q600ph5idd93slf4c2",
"moleculeId": "r8c8641gtnnvxlmlj1nhmua3",
"parentId": "cmisc07q800pk5iddxj86vrog",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120134987A1;0409;1220765\",\"rsmi\":\"O=[Mn](=O)(O)=[O:1].[CH3:2][c:4]1[n:5][c:6]([Br:7])[c:8]([F:9])[cH:10][cH:11]1.[OH2:3]>[K+]>[O:1]=[C:2]([OH:3])[c:4]1[n:5][c:6]([Br:7])[c:8]([F:9])[cH:10][cH:11]1\"}",
"molecule": {
"id": "r8c8641gtnnvxlmlj1nhmua3",
"inchikey": "UVDJYBXHNFJTME-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(F)c(Br)n1"
},
"children": [
{
"id": "cmisc07q800pp5idd5v83fnc9",
"routeId": "cmisc07q600ph5idd93slf4c2",
"moleculeId": "rh5r776iicrgqr2xxltap5e0",
"parentId": "cmisc07q800pm5iddj6e6tg3g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rh5r776iicrgqr2xxltap5e0",
"inchikey": "KKVUMKHUMBXLMH-UHFFFAOYSA-N",
"smiles": "Cc1ccc(F)c(Br)n1"
},
"children": []
},
{
"id": "cmisc07q800pq5iddoc5dkfi8",
"routeId": "cmisc07q600ph5idd93slf4c2",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisc07q800pm5iddj6e6tg3g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
},
{
"id": "cmisc07q800pr5iddru060qcn",
"routeId": "cmisc07q600ph5idd93slf4c2",
"moleculeId": "vsy0ja0gromfl6qvu78kj43g",
"parentId": "cmisc07q800pm5iddj6e6tg3g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vsy0ja0gromfl6qvu78kj43g",
"inchikey": "ZJBYBXHCMWGGRR-UHFFFAOYSA-M",
"smiles": "[O]=[Mn](=[O])(=[O])[OH]"
},
"children": []
}
]
}
]
}
]
}
}